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     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 14:48:19 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

     Found symmetry operation: I + ( -0.5000 -0.5000  0.0000)
     This is a supercell, fractional translations are disabled

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          65      65     17                  809      809     109
     Max          66      66     18                  812      812     110
     Sum         261     261     69                 3239     3239     437



     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.1800  a.u.
     unit-cell volume          =    1054.9778 (a.u.)^3
     number of atoms/cell      =            8
     number of atomic types    =            1
     number of electrons       =        32.00
     number of Kohn-Sham states=           16
     kinetic-energy cutoff     =       8.0000  Ry
     charge density cutoff     =      32.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     nstep                     =          100


     celldm(1)=  10.180000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Si read from file:
     /home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
     MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (  -0.1230000  -0.1230000  -0.1230000  )
         2           Si  tau(   2) = (   0.3770000   0.3770000  -0.1230000  )
         3           Si  tau(   3) = (   0.3770000  -0.1230000   0.3770000  )
         4           Si  tau(   4) = (  -0.1230000   0.3770000   0.3770000  )
         5           Si  tau(   5) = (   0.1230000   0.1230000   0.1230000  )
         6           Si  tau(   6) = (   0.6230000   0.6230000   0.1230000  )
         7           Si  tau(   7) = (   0.6230000   0.1230000   0.6230000  )
         8           Si  tau(   8) = (   0.1230000   0.6230000   0.6230000  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:     3239 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       0.57Mb

     Estimated total allocated dynamical RAM >       2.27Mb

     Initial potential from superposition of free atoms

     starting charge   31.99603, renormalised to   32.00000
     Starting wfc are   32 randomized atomic wfcs

     total cpu time spent up to now is        0.0 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -62.14807572 Ry
     Harris-Foulkes estimate   =     -62.29424866 Ry
     estimated scf accuracy    <       0.43129261 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -62.17407396 Ry
     Harris-Foulkes estimate   =     -62.17589996 Ry
     estimated scf accuracy    <       0.01669382 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.22E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -62.17572771 Ry
     Harris-Foulkes estimate   =     -62.17578363 Ry
     estimated scf accuracy    <       0.00040562 Ry

     iteration #  4     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -62.17577914 Ry
     Harris-Foulkes estimate   =     -62.17578867 Ry
     estimated scf accuracy    <       0.00001989 Ry

     iteration #  5     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.22E-08,  avg # of iterations =  6.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -62.17578665 Ry
     Harris-Foulkes estimate   =     -62.17578745 Ry
     estimated scf accuracy    <       0.00000240 Ry

     iteration #  6     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.49E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -62.17578704 Ry
     Harris-Foulkes estimate   =     -62.17578726 Ry
     estimated scf accuracy    <       0.00000050 Ry

     iteration #  7     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -62.17578714 Ry
     Harris-Foulkes estimate   =     -62.17578724 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  8     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.61E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -62.17578718 Ry
     Harris-Foulkes estimate   =     -62.17578719 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  9     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.62E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2234  -1.0941  -1.0941  -1.0940  -0.9566  -0.9566  -0.9566   3.5685
     3.5685   3.5685   3.6376   3.6376   3.6376   6.4883   6.8187   6.8187

     highest occupied level (ev):     6.8187

!    total energy              =     -62.17578719 Ry
     Harris-Foulkes estimate   =     -62.17578719 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     convergence has been achieved in   9 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01508323   -0.01509047   -0.01508835
     atom    2 type  1   force =    -0.01508744   -0.01508190   -0.01508365
     atom    3 type  1   force =    -0.01508641   -0.01509137   -0.01508981
     atom    4 type  1   force =    -0.01508802   -0.01508095   -0.01508269
     atom    5 type  1   force =     0.01507955    0.01508296    0.01508650
     atom    6 type  1   force =     0.01509041    0.01508834    0.01508336
     atom    7 type  1   force =     0.01508584    0.01508394    0.01508844
     atom    8 type  1   force =     0.01508929    0.01508945    0.01508621

     Total force =     0.073907     Total SCF correction =     0.000064

     Molecular Dynamics Calculation
     mass Si               =    28.09
     Time step             =    20.00 a.u.,  0.9676 femto-seconds

     Entering Dynamics:    iteration =     1
                           time      =   0.0010 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123011576  -0.123011582  -0.123011580
Si       0.376988421   0.376988425  -0.123011576
Si       0.376988422  -0.123011582   0.376988419
Si      -0.123011580   0.376988426   0.376988424
Si       0.123011573   0.123011576   0.123011578
Si       0.623011581   0.623011580   0.123011576
Si       0.623011578   0.123011576   0.623011580
Si       0.123011581   0.623011581   0.623011578


     kinetic energy (Ekin) =     0.00000000 Ry
     temperature           =     0.00000000 K 
     Ekin + Etot (const)   =   -62.17578719 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     4.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.91E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -62.17582972 Ry
     Harris-Foulkes estimate   =     -62.17582974 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.23E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -62.17582972 Ry
     Harris-Foulkes estimate   =     -62.17582975 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.23E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2234  -1.0936  -1.0936  -1.0936  -0.9570  -0.9570  -0.9570   3.5687
     3.5687   3.5687   3.6374   3.6374   3.6374   6.4896   6.8180   6.8180

     highest occupied level (ev):     6.8180

!    total energy              =     -62.17582973 Ry
     Harris-Foulkes estimate   =     -62.17582973 Ry
     estimated scf accuracy    <          9.0E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01499246   -0.01499658   -0.01499378
     atom    2 type  1   force =    -0.01499536   -0.01499631   -0.01499464
     atom    3 type  1   force =    -0.01499599   -0.01499063   -0.01499553
     atom    4 type  1   force =    -0.01499533   -0.01499590   -0.01499541
     atom    5 type  1   force =     0.01499176    0.01499795    0.01499167
     atom    6 type  1   force =     0.01499489    0.01499196    0.01499321
     atom    7 type  1   force =     0.01499825    0.01499703    0.01499893
     atom    8 type  1   force =     0.01499423    0.01499248    0.01499556

     Total force =     0.073459     Total SCF correction =     0.000030

     Entering Dynamics:    iteration =     2
                           time      =   0.0019 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123046164  -0.123046182  -0.123046174
Si       0.376953825   0.376953832  -0.123046168
Si       0.376953825  -0.123046174   0.376953821
Si      -0.123046176   0.376953834   0.376953832
Si       0.123046158   0.123046172   0.123046168
Si       0.623046179   0.623046172   0.123046166
Si       0.623046177   0.123046173   0.623046182
Si       0.123046176   0.623046174   0.623046174


     kinetic energy (Ekin) =     0.00004242 Ry
     temperature           =     0.63782900 K 
     Ekin + Etot (const)   =   -62.17578732 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     first order wave-functions extrapolation
     first order charge density extrapolation

     total cpu time spent up to now is        0.3 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.00E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -62.17595529 Ry
     Harris-Foulkes estimate   =     -62.17595533 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.67E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -62.17595529 Ry
     Harris-Foulkes estimate   =     -62.17595537 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.67E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2233  -1.0923  -1.0923  -1.0923  -0.9582  -0.9581  -0.9581   3.5692
     3.5692   3.5692   3.6369   3.6369   3.6369   6.4934   6.8161   6.8161

     highest occupied level (ev):     6.8161

!    total energy              =     -62.17595532 Ry
     Harris-Foulkes estimate   =     -62.17595532 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01472416   -0.01472591   -0.01472433
     atom    2 type  1   force =    -0.01472310   -0.01472308   -0.01472250
     atom    3 type  1   force =    -0.01472205   -0.01472054   -0.01472303
     atom    4 type  1   force =    -0.01472158   -0.01472093   -0.01472112
     atom    5 type  1   force =     0.01471979    0.01471744    0.01471982
     atom    6 type  1   force =     0.01472178    0.01472832    0.01472314
     atom    7 type  1   force =     0.01472494    0.01471509    0.01472410
     atom    8 type  1   force =     0.01472439    0.01472962    0.01472391

     Total force =     0.072126     Total SCF correction =     0.000049

     Entering Dynamics:    iteration =     3
                           time      =   0.0029 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123103354  -0.123103386  -0.123103370
Si       0.376896629   0.376896639  -0.123103359
Si       0.376896631  -0.123103361   0.376896623
Si      -0.123103370   0.376896646   0.376896643
Si       0.123103336   0.123103360   0.123103352
Si       0.623103374   0.623103370   0.123103355
Si       0.623103379   0.123103355   0.623103385
Si       0.123103373   0.623103376   0.623103370


     kinetic energy (Ekin) =     0.00016763 Ry
     temperature           =     2.52057925 K 
     Ekin + Etot (const)   =   -62.17578770 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.4 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.91E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -62.17615784 Ry
     Harris-Foulkes estimate   =     -62.17615795 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.89E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -62.17615784 Ry
     Harris-Foulkes estimate   =     -62.17615802 Ry
     estimated scf accuracy    <       0.00000052 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.89E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2232  -1.0901  -1.0901  -1.0901  -0.9601  -0.9601  -0.9601   3.5701
     3.5701   3.5701   3.6359   3.6359   3.6359   6.4996   6.8129   6.8129

     highest occupied level (ev):     6.8129

!    total energy              =     -62.17615792 Ry
     Harris-Foulkes estimate   =     -62.17615792 Ry
     estimated scf accuracy    <          7.5E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01427702   -0.01428166   -0.01427763
     atom    2 type  1   force =    -0.01427354   -0.01426717   -0.01427730
     atom    3 type  1   force =    -0.01427114   -0.01428174   -0.01427053
     atom    4 type  1   force =    -0.01427591   -0.01426697   -0.01427210
     atom    5 type  1   force =     0.01427443    0.01428375    0.01427369
     atom    6 type  1   force =     0.01427350    0.01426671    0.01427488
     atom    7 type  1   force =     0.01427573    0.01428124    0.01427490
     atom    8 type  1   force =     0.01427395    0.01426584    0.01427409

     Total force =     0.069930     Total SCF correction =     0.000029

     Entering Dynamics:    iteration =     4
                           time      =   0.0039 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123182457  -0.123182511  -0.123182481
Si       0.376817525   0.376817547  -0.123182464
Si       0.376817532  -0.123182470   0.376817522
Si      -0.123182476   0.376817559   0.376817548
Si       0.123182426   0.123182472   0.123182445
Si       0.623182478   0.623182468   0.123182455
Si       0.623182492   0.123182459   0.623182500
Si       0.123182480   0.623182476   0.623182476


     kinetic energy (Ekin) =     0.00036961 Ry
     temperature           =     5.55779287 K 
     Ekin + Etot (const)   =   -62.17578831 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.5 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.28E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -62.17642777 Ry
     Harris-Foulkes estimate   =     -62.17642783 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -62.17642778 Ry
     Harris-Foulkes estimate   =     -62.17642786 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2230  -1.0871  -1.0871  -1.0871  -0.9627  -0.9627  -0.9627   3.5713
     3.5713   3.5713   3.6345   3.6345   3.6345   6.5082   6.8085   6.8085

     highest occupied level (ev):     6.8085

!    total energy              =     -62.17642781 Ry
     Harris-Foulkes estimate   =     -62.17642781 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01365739   -0.01365962   -0.01365565
     atom    2 type  1   force =    -0.01365764   -0.01365132   -0.01365633
     atom    3 type  1   force =    -0.01365338   -0.01365963   -0.01365686
     atom    4 type  1   force =    -0.01365424   -0.01365162   -0.01365367
     atom    5 type  1   force =     0.01365503    0.01365743    0.01365460
     atom    6 type  1   force =     0.01365519    0.01365421    0.01365694
     atom    7 type  1   force =     0.01365538    0.01365450    0.01365534
     atom    8 type  1   force =     0.01365704    0.01365605    0.01365564

     Total force =     0.066899     Total SCF correction =     0.000033

     Entering Dynamics:    iteration =     5
                           time      =   0.0048 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123282524  -0.123282603  -0.123282552
Si       0.376717457   0.376717502  -0.123282531
Si       0.376717476  -0.123282546   0.376717457
Si      -0.123282540   0.376717518   0.376717494
Si       0.123282474   0.123282547   0.123282498
Si       0.623282542   0.623282524   0.123282518
Si       0.623282567   0.123282522   0.623282574
Si       0.123282550   0.623282537   0.623282542


     kinetic energy (Ekin) =     0.00063870 Ry
     temperature           =     9.60398945 K 
     Ekin + Etot (const)   =   -62.17578912 Ry

     Linear momentum :   -0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.95E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -62.17675210 Ry
     Harris-Foulkes estimate   =     -62.17675213 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -62.17675210 Ry
     Harris-Foulkes estimate   =     -62.17675215 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2228  -1.0833  -1.0833  -1.0833  -0.9660  -0.9660  -0.9660   3.5728
     3.5728   3.5729   3.6328   3.6328   3.6328   6.5191   6.8028   6.8029

     highest occupied level (ev):     6.8029

!    total energy              =     -62.17675212 Ry
     Harris-Foulkes estimate   =     -62.17675212 Ry
     estimated scf accuracy    <          2.5E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01287410   -0.01287305   -0.01287433
     atom    2 type  1   force =    -0.01287707   -0.01287722   -0.01287493
     atom    3 type  1   force =    -0.01287682   -0.01287528   -0.01287734
     atom    4 type  1   force =    -0.01287546   -0.01287806   -0.01287689
     atom    5 type  1   force =     0.01287696    0.01287692    0.01287744
     atom    6 type  1   force =     0.01287448    0.01287907    0.01287759
     atom    7 type  1   force =     0.01287452    0.01287130    0.01287476
     atom    8 type  1   force =     0.01287749    0.01287633    0.01287368

     Total force =     0.063079     Total SCF correction =     0.000017

     Entering Dynamics:    iteration =     6
                           time      =   0.0058 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123402352  -0.123402455  -0.123402385
Si       0.376597623   0.376597690  -0.123402360
Si       0.376597654  -0.123402384   0.376597627
Si      -0.123402368   0.376597709   0.376597676
Si       0.123402288   0.123402387   0.123402316
Si       0.623402367   0.623402348   0.123402347
Si       0.623402402   0.123402341   0.623402411
Si       0.123402385   0.623402363   0.623402369


     kinetic energy (Ekin) =     0.00096204 Ry
     temperature           =    14.46610650 K 
     Ekin + Etot (const)   =   -62.17579008 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.06E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -62.17711545 Ry
     Harris-Foulkes estimate   =     -62.17711547 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.15E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -62.17711545 Ry
     Harris-Foulkes estimate   =     -62.17711548 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.15E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2226  -1.0789  -1.0788  -1.0788  -0.9700  -0.9700  -0.9700   3.5747
     3.5747   3.5747   3.6307   3.6307   3.6307   6.5322   6.7961   6.7961

     highest occupied level (ev):     6.7961

!    total energy              =     -62.17711546 Ry
     Harris-Foulkes estimate   =     -62.17711546 Ry
     estimated scf accuracy    <          2.8E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01194503   -0.01194407   -0.01194422
     atom    2 type  1   force =    -0.01194790   -0.01194705   -0.01194446
     atom    3 type  1   force =    -0.01194779   -0.01194727   -0.01194908
     atom    4 type  1   force =    -0.01194520   -0.01194738   -0.01194810
     atom    5 type  1   force =     0.01194672    0.01194521    0.01194636
     atom    6 type  1   force =     0.01194686    0.01194754    0.01194579
     atom    7 type  1   force =     0.01194544    0.01194457    0.01194675
     atom    8 type  1   force =     0.01194690    0.01194845    0.01194696

     Total force =     0.058525     Total SCF correction =     0.000017

     Entering Dynamics:    iteration =     7
                           time      =   0.0068 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123540515  -0.123540640  -0.123540552
Si       0.376459450   0.376459540  -0.123540523
Si       0.376459493  -0.123540561   0.376459456
Si      -0.123540531   0.376459563   0.376459518
Si       0.123540440   0.123540563   0.123540471
Si       0.623540530   0.623540511   0.123540512
Si       0.623540573   0.123540495   0.623540585
Si       0.123540559   0.623540528   0.623540534


     kinetic energy (Ekin) =     0.00132431 Ry
     temperature           =    19.91354206 K 
     Ekin + Etot (const)   =   -62.17579115 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.2 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.47E-12,  avg # of iterations =  7.0

     total cpu time spent up to now is        1.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2224  -1.0738  -1.0737  -1.0737  -0.9746  -0.9746  -0.9746   3.5769
     3.5769   3.5769   3.6283   3.6283   3.6283   6.5473   6.7884   6.7884

     highest occupied level (ev):     6.7884

!    total energy              =     -62.17750073 Ry
     Harris-Foulkes estimate   =     -62.17750073 Ry
     estimated scf accuracy    <          9.1E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01088433   -0.01087697   -0.01088535
     atom    2 type  1   force =    -0.01087803   -0.01088482   -0.01088821
     atom    3 type  1   force =    -0.01087576   -0.01087570   -0.01087424
     atom    4 type  1   force =    -0.01088494   -0.01088562   -0.01087527
     atom    5 type  1   force =     0.01088281    0.01088741    0.01088732
     atom    6 type  1   force =     0.01087766    0.01087549    0.01088578
     atom    7 type  1   force =     0.01088071    0.01088711    0.01087474
     atom    8 type  1   force =     0.01088188    0.01087309    0.01087523

     Total force =     0.053305     Total SCF correction =     0.000111

     Entering Dynamics:    iteration =     8
                           time      =   0.0077 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123695385  -0.123695520  -0.123695426
Si       0.376304580   0.376304683  -0.123695399
Si       0.376304639  -0.123695431   0.376304593
Si      -0.123695401   0.376304707   0.376304667
Si       0.123695296   0.123695451   0.123695338
Si       0.623695390   0.623695368   0.123695386
Si       0.623695446   0.123695360   0.623695451
Si       0.123695435   0.623695383   0.623695391


     kinetic energy (Ekin) =     0.00170846 Ry
     temperature           =    25.68984778 K 
     Ekin + Etot (const)   =   -62.17579227 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -62.17788976 Ry
     Harris-Foulkes estimate   =     -62.17789002 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -62.17788978 Ry
     Harris-Foulkes estimate   =     -62.17789015 Ry
     estimated scf accuracy    <       0.00000102 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2221  -1.0681  -1.0681  -1.0680  -0.9798  -0.9798  -0.9797   3.5794
     3.5794   3.5795   3.6256   3.6256   3.6256   6.5642   6.7798   6.7798

     highest occupied level (ev):     6.7798

!    total energy              =     -62.17788994 Ry
     Harris-Foulkes estimate   =     -62.17788994 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00969552   -0.00969522   -0.00969835
     atom    2 type  1   force =    -0.00969387   -0.00969184   -0.00969216
     atom    3 type  1   force =    -0.00969001   -0.00969346   -0.00969167
     atom    4 type  1   force =    -0.00969553   -0.00969420   -0.00969348
     atom    5 type  1   force =     0.00969749    0.00969460    0.00969267
     atom    6 type  1   force =     0.00968753    0.00969265    0.00969488
     atom    7 type  1   force =     0.00968969    0.00969514    0.00969275
     atom    8 type  1   force =     0.00970023    0.00969234    0.00969538

     Total force =     0.047490     Total SCF correction =     0.000044

     Entering Dynamics:    iteration =     9
                           time      =   0.0087 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123865137  -0.123865282  -0.123865188
Si       0.376134830   0.376134950  -0.123865152
Si       0.376134911  -0.123865180   0.376134854
Si      -0.123865154   0.376134971   0.376134937
Si       0.123865038   0.123865219   0.123865083
Si       0.623865119   0.623865102   0.123865141
Si       0.623865191   0.123865106   0.623865195
Si       0.123865201   0.623865116   0.623865131


     kinetic energy (Ekin) =     0.00209655 Ry
     temperature           =    31.52556765 K 
     Ekin + Etot (const)   =   -62.17579339 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.42E-10,  avg # of iterations =  7.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -62.17826506 Ry
     Harris-Foulkes estimate   =     -62.17826517 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -62.17826507 Ry
     Harris-Foulkes estimate   =     -62.17826522 Ry
     estimated scf accuracy    <       0.00000041 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2219  -1.0619  -1.0619  -1.0619  -0.9854  -0.9854  -0.9854   3.5822
     3.5822   3.5822   3.6226   3.6226   3.6226   6.5828   6.7703   6.7703

     highest occupied level (ev):     6.7703

!    total energy              =     -62.17826514 Ry
     Harris-Foulkes estimate   =     -62.17826514 Ry
     estimated scf accuracy    <          8.0E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00840355   -0.00840300   -0.00840444
     atom    2 type  1   force =    -0.00840523   -0.00840391   -0.00839852
     atom    3 type  1   force =    -0.00839608   -0.00840188   -0.00839988
     atom    4 type  1   force =    -0.00840148   -0.00839821   -0.00840357
     atom    5 type  1   force =     0.00839826    0.00840155    0.00840238
     atom    6 type  1   force =     0.00840091    0.00840020    0.00839704
     atom    7 type  1   force =     0.00840141    0.00840515    0.00840215
     atom    8 type  1   force =     0.00840576    0.00840010    0.00840485

     Total force =     0.041159     Total SCF correction =     0.000026

     Entering Dynamics:    iteration =    10
                           time      =   0.0097 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124047788  -0.124047942  -0.124047850
Si       0.375952179   0.375952316  -0.124047797
Si       0.375952295  -0.124047826   0.375952222
Si      -0.124047803   0.375952345   0.375952308
Si       0.124047670   0.124047883   0.124047724
Si       0.624047744   0.624047730   0.124047786
Si       0.624047833   0.124047753   0.624047835
Si       0.124047869   0.624047742   0.624047771


     kinetic energy (Ekin) =     0.00247068 Ry
     temperature           =    37.15135823 K 
     Ekin + Etot (const)   =   -62.17579445 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.6 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.45E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -62.17860920 Ry
     Harris-Foulkes estimate   =     -62.17860922 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.31E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -62.17860920 Ry
     Harris-Foulkes estimate   =     -62.17860923 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.31E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2217  -1.0554  -1.0554  -1.0554  -0.9914  -0.9914  -0.9914   3.5853
     3.5853   3.5853   3.6193   3.6193   3.6193   6.6028   6.7602   6.7602

     highest occupied level (ev):     6.7602

!    total energy              =     -62.17860921 Ry
     Harris-Foulkes estimate   =     -62.17860921 Ry
     estimated scf accuracy    <          2.3E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00702304   -0.00702038   -0.00702205
     atom    2 type  1   force =    -0.00702082   -0.00702215   -0.00702292
     atom    3 type  1   force =    -0.00701962   -0.00701913   -0.00702036
     atom    4 type  1   force =    -0.00702345   -0.00702517   -0.00702114
     atom    5 type  1   force =     0.00702242    0.00702089    0.00702012
     atom    6 type  1   force =     0.00702168    0.00702124    0.00702170
     atom    7 type  1   force =     0.00702118    0.00702186    0.00702311
     atom    8 type  1   force =     0.00702164    0.00702284    0.00702154

     Total force =     0.034399     Total SCF correction =     0.000015

     Entering Dynamics:    iteration =    11
                           time      =   0.0106 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124241218  -0.124241378  -0.124241290
Si       0.375758751   0.375758905  -0.124241221
Si       0.375758905  -0.124241246   0.375758814
Si      -0.124241232   0.375758935   0.375758902
Si       0.124241081   0.124241323   0.124241141
Si       0.624241146   0.624241135   0.124241208
Si       0.624241251   0.124241179   0.624241256
Si       0.124241315   0.624241147   0.624241189


     kinetic energy (Ekin) =     0.00281380 Ry
     temperature           =    42.31081300 K 
     Ekin + Etot (const)   =   -62.17579541 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.8 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.98E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2215  -1.0486  -1.0486  -1.0486  -0.9979  -0.9979  -0.9978   3.5886
     3.5886   3.5886   3.6159   3.6159   3.6159   6.6240   6.7494   6.7494

     highest occupied level (ev):     6.7494

!    total energy              =     -62.17890673 Ry
     Harris-Foulkes estimate   =     -62.17890674 Ry
     estimated scf accuracy    <          7.3E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00557027   -0.00557753   -0.00556988
     atom    2 type  1   force =    -0.00557696   -0.00556734   -0.00556882
     atom    3 type  1   force =    -0.00557160   -0.00557609   -0.00557405
     atom    4 type  1   force =    -0.00556974   -0.00556768   -0.00557593
     atom    5 type  1   force =     0.00556807    0.00558138    0.00557245
     atom    6 type  1   force =     0.00557487    0.00556553    0.00556995
     atom    7 type  1   force =     0.00557551    0.00557705    0.00557122
     atom    8 type  1   force =     0.00557012    0.00556468    0.00557507

     Total force =     0.027298     Total SCF correction =     0.000103

     Entering Dynamics:    iteration =    12
                           time      =   0.0116 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124443199  -0.124443376  -0.124443279
Si       0.375556763   0.375556947  -0.124443192
Si       0.375556963  -0.124443224   0.375556850
Si      -0.124443210   0.375556979   0.375556937
Si       0.124443039   0.124443331   0.124443112
Si       0.624443106   0.624443083   0.124443179
Si       0.624443228   0.124443165   0.624443229
Si       0.124443311   0.624443094   0.624443165


     kinetic energy (Ekin) =     0.00311051 Ry
     temperature           =    46.77245438 K 
     Ekin + Etot (const)   =   -62.17579622 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -62.17914449 Ry
     Harris-Foulkes estimate   =     -62.17914467 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.35E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -62.17914451 Ry
     Harris-Foulkes estimate   =     -62.17914475 Ry
     estimated scf accuracy    <       0.00000065 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.35E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2214  -1.0416  -1.0416  -1.0416  -1.0045  -1.0045  -1.0045   3.5921
     3.5921   3.5921   3.6122   3.6123   3.6123   6.6462   6.7382   6.7382

     highest occupied level (ev):     6.7382

!    total energy              =     -62.17914461 Ry
     Harris-Foulkes estimate   =     -62.17914462 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00407792   -0.00406605   -0.00406886
     atom    2 type  1   force =    -0.00407451   -0.00407767   -0.00406981
     atom    3 type  1   force =    -0.00406528   -0.00406537   -0.00407576
     atom    4 type  1   force =    -0.00406770   -0.00407484   -0.00407165
     atom    5 type  1   force =     0.00406538    0.00407310    0.00407349
     atom    6 type  1   force =     0.00407000    0.00406355    0.00407181
     atom    7 type  1   force =     0.00407964    0.00407668    0.00407067
     atom    8 type  1   force =     0.00407039    0.00407060    0.00407011

     Total force =     0.019945     Total SCF correction =     0.000061

     Entering Dynamics:    iteration =    13
                           time      =   0.0126 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124651439  -0.124651614  -0.124651514
Si       0.375348521   0.375348731  -0.124651411
Si       0.375348780  -0.124651443   0.375348630
Si      -0.124651432   0.375348768   0.375348723
Si       0.124651237   0.124651591   0.124651335
Si       0.624651312   0.624651268   0.124651401
Si       0.624651466   0.124651409   0.624651449
Si       0.124651555   0.624651290   0.624651388


     kinetic energy (Ekin) =     0.00334777 Ry
     temperature           =    50.34001067 K 
     Ekin + Etot (const)   =   -62.17579685 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.1 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.16E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -62.17931260 Ry
     Harris-Foulkes estimate   =     -62.17931269 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -62.17931261 Ry
     Harris-Foulkes estimate   =     -62.17931273 Ry
     estimated scf accuracy    <       0.00000034 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2213  -1.0345  -1.0345  -1.0345  -1.0114  -1.0114  -1.0114   3.5958
     3.5958   3.5958   3.6085   3.6085   3.6085   6.6690   6.7267   6.7267

     highest occupied level (ev):     6.7267

!    total energy              =     -62.17931266 Ry
     Harris-Foulkes estimate   =     -62.17931266 Ry
     estimated scf accuracy    <          8.4E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00254181   -0.00253374   -0.00254381
     atom    2 type  1   force =    -0.00253720   -0.00253663   -0.00253748
     atom    3 type  1   force =    -0.00253446   -0.00253906   -0.00253063
     atom    4 type  1   force =    -0.00253655   -0.00253964   -0.00253811
     atom    5 type  1   force =     0.00254032    0.00253589    0.00254011
     atom    6 type  1   force =     0.00253953    0.00253801    0.00253917
     atom    7 type  1   force =     0.00253513    0.00254254    0.00253468
     atom    8 type  1   force =     0.00253503    0.00253263    0.00253607

     Total force =     0.012431     Total SCF correction =     0.000023

     Entering Dynamics:    iteration =    14
                           time      =   0.0135 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124863581  -0.124863742  -0.124863654
Si       0.375136384   0.375136621  -0.124863525
Si       0.375136708  -0.124863559   0.375136526
Si      -0.124863547   0.375136660   0.375136612
Si       0.124863334   0.124863743   0.124863457
Si       0.624863417   0.624863349   0.124863520
Si       0.624863596   0.124863555   0.624863560
Si       0.124863690   0.624863372   0.624863503


     kinetic energy (Ekin) =     0.00351539 Ry
     temperature           =    52.86058802 K 
     Ekin + Etot (const)   =   -62.17579726 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.3 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.88E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -62.17940396 Ry
     Harris-Foulkes estimate   =     -62.17940398 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -62.17940396 Ry
     Harris-Foulkes estimate   =     -62.17940400 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2212  -1.0274  -1.0274  -1.0274  -1.0184  -1.0184  -1.0184   3.5996
     3.5996   3.5996   3.6046   3.6046   3.6046   6.6924   6.7150   6.7150

     highest occupied level (ev):     6.7150

!    total energy              =     -62.17940398 Ry
     Harris-Foulkes estimate   =     -62.17940398 Ry
     estimated scf accuracy    <          4.3E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00098778   -0.00098847   -0.00098959
     atom    2 type  1   force =    -0.00098864   -0.00099006   -0.00098807
     atom    3 type  1   force =    -0.00098876   -0.00098904   -0.00098880
     atom    4 type  1   force =    -0.00099052   -0.00098838   -0.00098938
     atom    5 type  1   force =     0.00098745    0.00098737    0.00099232
     atom    6 type  1   force =     0.00098911    0.00098965    0.00098922
     atom    7 type  1   force =     0.00098941    0.00099094    0.00098754
     atom    8 type  1   force =     0.00098974    0.00098800    0.00098676

     Total force =     0.004845     Total SCF correction =     0.000016

     Entering Dynamics:    iteration =    15
                           time      =   0.0145 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125077239  -0.125077387  -0.125077313
Si       0.374922730   0.374922992  -0.125077155
Si       0.374923117  -0.125077193   0.374922904
Si      -0.125077183   0.374923034   0.374922983
Si       0.125076947   0.125077410   0.125077102
Si       0.625077040   0.625076950   0.125077158
Si       0.625077245   0.125077223   0.625077187
Si       0.125077344   0.625076971   0.625077133


     kinetic energy (Ekin) =     0.00360651 Ry
     temperature           =    54.23075233 K 
     Ekin + Etot (const)   =   -62.17579746 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.5 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.60E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is        2.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2212  -1.0254  -1.0254  -1.0254  -1.0204  -1.0204  -1.0203   3.6007
     3.6007   3.6007   3.6035   3.6035   3.6035   6.7032   6.7032   6.7159

     highest occupied level (ev):     6.7159

!    total energy              =     -62.17941520 Ry
     Harris-Foulkes estimate   =     -62.17941521 Ry
     estimated scf accuracy    <          9.3E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00055411    0.00055212    0.00054622
     atom    2 type  1   force =     0.00055594    0.00056113    0.00055020
     atom    3 type  1   force =     0.00055724    0.00055141    0.00056554
     atom    4 type  1   force =     0.00055865    0.00056085    0.00056431
     atom    5 type  1   force =    -0.00055429   -0.00055312   -0.00056202
     atom    6 type  1   force =    -0.00055816   -0.00055751   -0.00056049
     atom    7 type  1   force =    -0.00055868   -0.00055724   -0.00055086
     atom    8 type  1   force =    -0.00055480   -0.00055765   -0.00055291

     Total force =     0.002726     Total SCF correction =     0.000118

     Entering Dynamics:    iteration =    16
                           time      =   0.0155 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125290046  -0.125290184  -0.125290133
Si       0.374709929   0.374710224  -0.125289941
Si       0.374710382  -0.125289981   0.374710150
Si      -0.125289962   0.374710269   0.374710220
Si       0.125289709   0.125290229   0.125289885
Si       0.625289806   0.625289694   0.125289935
Si       0.625290036   0.125290035   0.625289969
Si       0.125290146   0.625289715   0.625289915


     kinetic energy (Ekin) =     0.00361777 Ry
     temperature           =    54.39999866 K 
     Ekin + Etot (const)   =   -62.17579743 Ry

     Linear momentum :   -0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.7 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.73E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -62.17934643 Ry
     Harris-Foulkes estimate   =     -62.17934664 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.69E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        2.8 secs

     total energy              =     -62.17934645 Ry
     Harris-Foulkes estimate   =     -62.17934674 Ry
     estimated scf accuracy    <       0.00000076 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.69E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2212  -1.0324  -1.0324  -1.0324  -1.0135  -1.0134  -1.0134   3.5967
     3.5967   3.5968   3.6075   3.6075   3.6075   6.6915   6.6915   6.7394

     highest occupied level (ev):     6.7394

!    total energy              =     -62.17934657 Ry
     Harris-Foulkes estimate   =     -62.17934657 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00207932    0.00208085    0.00207560
     atom    2 type  1   force =     0.00207899    0.00208165    0.00207464
     atom    3 type  1   force =     0.00208648    0.00208035    0.00208786
     atom    4 type  1   force =     0.00208103    0.00208375    0.00208865
     atom    5 type  1   force =    -0.00208135   -0.00207777   -0.00207261
     atom    6 type  1   force =    -0.00208116   -0.00208308   -0.00207258
     atom    7 type  1   force =    -0.00208261   -0.00208783   -0.00209019
     atom    8 type  1   force =    -0.00208069   -0.00207792   -0.00209136

     Total force =     0.010198     Total SCF correction =     0.000072

     Entering Dynamics:    iteration =    17
                           time      =   0.0164 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125499662  -0.125499787  -0.125499767
Si       0.374500319   0.374500651  -0.125499542
Si       0.374500850  -0.125499575   0.374500600
Si      -0.125499546   0.374500703   0.374500664
Si       0.125499276   0.125499858   0.125499486
Si       0.625499378   0.625499241   0.125499531
Si       0.625499630   0.125499642   0.625499542
Si       0.125499755   0.625499268   0.625499486


     kinetic energy (Ekin) =     0.00354939 Ry
     temperature           =    53.37172459 K 
     Ekin + Etot (const)   =   -62.17579719 Ry

     Linear momentum :   -0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.9 secs

     per-process dynamical memory:     4.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.48E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -62.17920172 Ry
     Harris-Foulkes estimate   =     -62.17920186 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.75E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -62.17920174 Ry
     Harris-Foulkes estimate   =     -62.17920192 Ry
     estimated scf accuracy    <       0.00000051 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.75E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2213  -1.0393  -1.0392  -1.0392  -1.0068  -1.0068  -1.0068   3.5928
     3.5928   3.5929   3.6115   3.6115   3.6115   6.6800   6.6800   6.7626

     highest occupied level (ev):     6.7626

!    total energy              =     -62.17920182 Ry
     Harris-Foulkes estimate   =     -62.17920182 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00357349    0.00356653    0.00356764
     atom    2 type  1   force =     0.00356854    0.00357003    0.00357229
     atom    3 type  1   force =     0.00357373    0.00357189    0.00357257
     atom    4 type  1   force =     0.00356645    0.00357114    0.00356890
     atom    5 type  1   force =    -0.00357624   -0.00357593   -0.00356889
     atom    6 type  1   force =    -0.00356858   -0.00356306   -0.00356948
     atom    7 type  1   force =    -0.00356383   -0.00357706   -0.00356911
     atom    8 type  1   force =    -0.00357356   -0.00356354   -0.00357392

     Total force =     0.017491     Total SCF correction =     0.000040

     Entering Dynamics:    iteration =    18
                           time      =   0.0174 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125703793  -0.125703916  -0.125703925
Si       0.374296187   0.374296557  -0.125703660
Si       0.374296803  -0.125703687   0.374296535
Si      -0.125703655   0.374296618   0.374296585
Si       0.125703354   0.125703999   0.125703609
Si       0.625703472   0.625703319   0.125703648
Si       0.625703754   0.125703759   0.625703637
Si       0.125703878   0.625703352   0.625703572


     kinetic energy (Ekin) =     0.00340508 Ry
     temperature           =    51.20175521 K 
     Ekin + Etot (const)   =   -62.17579674 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        3.2 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.96E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        3.2 secs

     total energy              =     -62.17898786 Ry
     Harris-Foulkes estimate   =     -62.17898792 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.2 secs

     total energy              =     -62.17898787 Ry
     Harris-Foulkes estimate   =     -62.17898795 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2215  -1.0459  -1.0459  -1.0459  -1.0004  -1.0004  -1.0004   3.5890
     3.5890   3.5890   3.6154   3.6154   3.6154   6.6688   6.6688   6.7851

     highest occupied level (ev):     6.7851

!    total energy              =     -62.17898790 Ry
     Harris-Foulkes estimate   =     -62.17898790 Ry
     estimated scf accuracy    <          6.2E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00500937    0.00500800    0.00500570
     atom    2 type  1   force =     0.00500625    0.00500648    0.00500547
     atom    3 type  1   force =     0.00500583    0.00500647    0.00500839
     atom    4 type  1   force =     0.00500719    0.00500680    0.00500897
     atom    5 type  1   force =    -0.00500745   -0.00500832   -0.00500753
     atom    6 type  1   force =    -0.00500630   -0.00500611   -0.00500744
     atom    7 type  1   force =    -0.00500807   -0.00500708   -0.00500553
     atom    8 type  1   force =    -0.00500682   -0.00500624   -0.00500802

     Total force =     0.024530     Total SCF correction =     0.000024

     Entering Dynamics:    iteration =    19
                           time      =   0.0184 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125900234  -0.125900358  -0.125900400
Si       0.374099739   0.374100149  -0.125900095
Si       0.374100440  -0.125900114   0.374100157
Si      -0.125900080   0.374100218   0.374100194
Si       0.125899746   0.125900452   0.125900046
Si       0.625899882   0.625899712   0.125900079
Si       0.625900191   0.125900190   0.625900048
Si       0.125900316   0.625899752   0.625899971


     kinetic energy (Ekin) =     0.00319179 Ry
     temperature           =    47.99461116 K 
     Ekin + Etot (const)   =   -62.17579611 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        3.4 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.94E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        3.4 secs

     total energy              =     -62.17871466 Ry
     Harris-Foulkes estimate   =     -62.17871468 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.82E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.4 secs

     total energy              =     -62.17871467 Ry
     Harris-Foulkes estimate   =     -62.17871469 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.82E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2216  -1.0523  -1.0523  -1.0523  -0.9944  -0.9944  -0.9944   3.5853
     3.5853   3.5853   3.6193   3.6193   3.6193   6.6581   6.6581   6.8069

     highest occupied level (ev):     6.8069

!    total energy              =     -62.17871468 Ry
     Harris-Foulkes estimate   =     -62.17871468 Ry
     estimated scf accuracy    <          1.9E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00637844    0.00637756    0.00637888
     atom    2 type  1   force =     0.00637646    0.00637479    0.00637813
     atom    3 type  1   force =     0.00637760    0.00638127    0.00637627
     atom    4 type  1   force =     0.00637922    0.00637788    0.00637905
     atom    5 type  1   force =    -0.00637998   -0.00638069   -0.00637702
     atom    6 type  1   force =    -0.00637737   -0.00637811   -0.00637728
     atom    7 type  1   force =    -0.00637891   -0.00637612   -0.00637850
     atom    8 type  1   force =    -0.00637546   -0.00637658   -0.00637953

     Total force =     0.031246     Total SCF correction =     0.000014

     Entering Dynamics:    iteration =    20
                           time      =   0.0194 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126086885  -0.126087011  -0.126087083
Si       0.373913079   0.373913525  -0.126086740
Si       0.373913866  -0.126086747   0.373913566
Si      -0.126086712   0.373913608   0.373913596
Si       0.126086345   0.126087111   0.126086694
Si       0.626086502   0.626086316   0.126086721
Si       0.626086836   0.126086834   0.626086669
Si       0.126086968   0.626086364   0.626086577


     kinetic energy (Ekin) =     0.00291934 Ry
     temperature           =    43.89784607 K 
     Ekin + Etot (const)   =   -62.17579533 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        3.6 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.83E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2218  -1.0584  -1.0584  -1.0584  -0.9888  -0.9887  -0.9887   3.5818
     3.5818   3.5818   3.6230   3.6230   3.6230   6.6479   6.6479   6.8276

     highest occupied level (ev):     6.8276

!    total energy              =     -62.17839437 Ry
     Harris-Foulkes estimate   =     -62.17839437 Ry
     estimated scf accuracy    <          7.8E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00766981    0.00766565    0.00765928
     atom    2 type  1   force =     0.00767076    0.00767469    0.00766484
     atom    3 type  1   force =     0.00767000    0.00766400    0.00767733
     atom    4 type  1   force =     0.00766866    0.00767470    0.00767785
     atom    5 type  1   force =    -0.00766577   -0.00766577   -0.00767149
     atom    6 type  1   force =    -0.00767310   -0.00767319   -0.00767195
     atom    7 type  1   force =    -0.00767046   -0.00766890   -0.00766696
     atom    8 type  1   force =    -0.00766989   -0.00767117   -0.00766889

     Total force =     0.037574     Total SCF correction =     0.000105

     Entering Dynamics:    iteration =    21
                           time      =   0.0203 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126261763  -0.126261897  -0.126262010
Si       0.373738192   0.373738682  -0.126261619
Si       0.373739065  -0.126261615   0.373738759
Si      -0.126261573   0.373738778   0.373738782
Si       0.126261177   0.126262004   0.126261567
Si       0.626261346   0.626261142   0.126261587
Si       0.626261708   0.126261707   0.626261522
Si       0.126261848   0.626261201   0.626261412


     kinetic energy (Ekin) =     0.00259992 Ry
     temperature           =    39.09477193 K 
     Ekin + Etot (const)   =   -62.17579444 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        3.8 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.24E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.8 secs

     total energy              =     -62.17804091 Ry
     Harris-Foulkes estimate   =     -62.17804108 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.16E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        3.8 secs

     total energy              =     -62.17804092 Ry
     Harris-Foulkes estimate   =     -62.17804116 Ry
     estimated scf accuracy    <       0.00000067 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.16E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2220  -1.0641  -1.0641  -1.0641  -0.9835  -0.9835  -0.9835   3.5785
     3.5785   3.5785   3.6265   3.6265   3.6265   6.6384   6.6384   6.8470

     highest occupied level (ev):     6.8470

!    total energy              =     -62.17804102 Ry
     Harris-Foulkes estimate   =     -62.17804103 Ry
     estimated scf accuracy    <          3.3E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00887438    0.00887185    0.00886880
     atom    2 type  1   force =     0.00888039    0.00886971    0.00887217
     atom    3 type  1   force =     0.00886741    0.00887343    0.00886757
     atom    4 type  1   force =     0.00886172    0.00886785    0.00887305
     atom    5 type  1   force =    -0.00887219   -0.00885541   -0.00887434
     atom    6 type  1   force =    -0.00887231   -0.00887786   -0.00887290
     atom    7 type  1   force =    -0.00887040   -0.00887187   -0.00886394
     atom    8 type  1   force =    -0.00886900   -0.00887771   -0.00887041

     Total force =     0.043457     Total SCF correction =     0.000054

     Entering Dynamics:    iteration =    22
                           time      =   0.0213 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126423020  -0.126423166  -0.126423324
Si       0.373576937   0.373577453  -0.126422881
Si       0.373577875  -0.126422864   0.373577564
Si      -0.126422832   0.373577560   0.373577588
Si       0.126422392   0.126423304   0.126422819
Si       0.626422570   0.626422340   0.126422834
Si       0.626422964   0.126422962   0.626422769
Si       0.126423114   0.626422411   0.626422632


     kinetic energy (Ekin) =     0.00224754 Ry
     temperature           =    33.79603988 K 
     Ekin + Etot (const)   =   -62.17579348 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        4.0 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.68E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        4.0 secs

     total energy              =     -62.17766984 Ry
     Harris-Foulkes estimate   =     -62.17766992 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.68E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        4.1 secs

     total energy              =     -62.17766985 Ry
     Harris-Foulkes estimate   =     -62.17766996 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.68E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        4.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2222  -1.0693  -1.0693  -1.0693  -0.9788  -0.9788  -0.9788   3.5754
     3.5754   3.5754   3.6298   3.6298   3.6298   6.6296   6.6296   6.8649

     highest occupied level (ev):     6.8649

!    total energy              =     -62.17766990 Ry
     Harris-Foulkes estimate   =     -62.17766990 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00996710    0.00996874    0.00996897
     atom    2 type  1   force =     0.00997567    0.00997087    0.00996933
     atom    3 type  1   force =     0.00996884    0.00996945    0.00997066
     atom    4 type  1   force =     0.00996730    0.00997085    0.00997068
     atom    5 type  1   force =    -0.00996889   -0.00996681   -0.00997146
     atom    6 type  1   force =    -0.00997181   -0.00997677   -0.00996740
     atom    7 type  1   force =    -0.00996888   -0.00996916   -0.00996906
     atom    8 type  1   force =    -0.00996934   -0.00996717   -0.00997172

     Total force =     0.048842     Total SCF correction =     0.000044

     Entering Dynamics:    iteration =    23
                           time      =   0.0223 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126568978  -0.126569133  -0.126569336
Si       0.373430994   0.373431529  -0.126568840
Si       0.373431987  -0.126568809   0.373431673
Si      -0.126568792   0.373431646   0.373431698
Si       0.126568304   0.126569305   0.126568765
Si       0.626568489   0.626568225   0.126568781
Si       0.626568919   0.126568915   0.626568713
Si       0.126569078   0.626568323   0.626568545


     kinetic energy (Ekin) =     0.00187741 Ry
     temperature           =    28.23035740 K 
     Ekin + Etot (const)   =   -62.17579249 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        4.3 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.23E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -62.17729676 Ry
     Harris-Foulkes estimate   =     -62.17729679 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        4.4 secs

     total energy              =     -62.17729676 Ry
     Harris-Foulkes estimate   =     -62.17729681 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        4.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2225  -1.0740  -1.0740  -1.0740  -0.9746  -0.9746  -0.9746   3.5726
     3.5726   3.5726   3.6328   3.6328   3.6328   6.6217   6.6217   6.8811

     highest occupied level (ev):     6.8811

!    total energy              =     -62.17729678 Ry
     Harris-Foulkes estimate   =     -62.17729678 Ry
     estimated scf accuracy    <          7.1E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01095990    0.01095698    0.01096108
     atom    2 type  1   force =     0.01095839    0.01095703    0.01096125
     atom    3 type  1   force =     0.01095899    0.01096003    0.01095621
     atom    4 type  1   force =     0.01095559    0.01095847    0.01095492
     atom    5 type  1   force =    -0.01095783   -0.01096218   -0.01095221
     atom    6 type  1   force =    -0.01095932   -0.01095607   -0.01095664
     atom    7 type  1   force =    -0.01095863   -0.01095815   -0.01095892
     atom    8 type  1   force =    -0.01095708   -0.01095610   -0.01096569

     Total force =     0.053684     Total SCF correction =     0.000026

     Entering Dynamics:    iteration =    24
                           time      =   0.0232 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126698113  -0.126698282  -0.126698523
Si       0.373301871   0.373302423  -0.126697974
Si       0.373302920  -0.126697932   0.373302599
Si      -0.126697936   0.373302553   0.373302623
Si       0.126697397   0.126698480   0.126697900
Si       0.626697585   0.626697293   0.126697911
Si       0.626698053   0.126698048   0.626697837
Si       0.126698223   0.626697417   0.626697627


     kinetic energy (Ekin) =     0.00150528 Ry
     temperature           =    22.63466093 K 
     Ekin + Etot (const)   =   -62.17579150 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        4.6 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.93E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is        4.6 secs

     total energy              =     -62.17693735 Ry
     Harris-Foulkes estimate   =     -62.17693737 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.87E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        4.7 secs

     total energy              =     -62.17693735 Ry
     Harris-Foulkes estimate   =     -62.17693738 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.87E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        4.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2227  -1.0782  -1.0782  -1.0782  -0.9709  -0.9709  -0.9709   3.5701
     3.5701   3.5701   3.6355   3.6355   3.6355   6.6147   6.6147   6.8955

     highest occupied level (ev):     6.8955

!    total energy              =     -62.17693737 Ry
     Harris-Foulkes estimate   =     -62.17693737 Ry
     estimated scf accuracy    <          7.1E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01182487    0.01182633    0.01182963
     atom    2 type  1   force =     0.01182623    0.01182532    0.01182627
     atom    3 type  1   force =     0.01182881    0.01182907    0.01182400
     atom    4 type  1   force =     0.01183026    0.01182925    0.01183038
     atom    5 type  1   force =    -0.01182879   -0.01182968   -0.01182381
     atom    6 type  1   force =    -0.01182491   -0.01182895   -0.01182607
     atom    7 type  1   force =    -0.01182875   -0.01182772   -0.01183114
     atom    8 type  1   force =    -0.01182772   -0.01182361   -0.01182927

     Total force =     0.057943     Total SCF correction =     0.000021

     Entering Dynamics:    iteration =    25
                           time      =   0.0242 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126809097  -0.126809278  -0.126809553
Si       0.373190901   0.373191468  -0.126808956
Si       0.373192010  -0.126808898   0.373191675
Si      -0.126808921   0.373191617   0.373191708
Si       0.126808333   0.126809498   0.126808886
Si       0.626808531   0.626808205   0.126808888
Si       0.626809030   0.126809026   0.626808801
Si       0.126809213   0.626808363   0.626808552


     kinetic energy (Ekin) =     0.00114680 Ry
     temperature           =    17.24437310 K 
     Ekin + Etot (const)   =   -62.17579056 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        4.9 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.58E-12,  avg # of iterations =  8.0

     total cpu time spent up to now is        5.0 secs

     total energy              =     -62.17660663 Ry
     Harris-Foulkes estimate   =     -62.17660664 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.28E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        5.0 secs

     total energy              =     -62.17660663 Ry
     Harris-Foulkes estimate   =     -62.17660664 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.28E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        5.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2229  -1.0818  -1.0818  -1.0818  -0.9678  -0.9677  -0.9677   3.5679
     3.5680   3.5680   3.6378   3.6378   3.6378   6.6087   6.6087   6.9078

     highest occupied level (ev):     6.9078

!    total energy              =     -62.17660664 Ry
     Harris-Foulkes estimate   =     -62.17660664 Ry
     estimated scf accuracy    <          4.9E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01257004    0.01256950    0.01257206
     atom    2 type  1   force =     0.01257324    0.01257013    0.01257132
     atom    3 type  1   force =     0.01256884    0.01257147    0.01256759
     atom    4 type  1   force =     0.01257013    0.01257097    0.01257149
     atom    5 type  1   force =    -0.01257160   -0.01257127   -0.01257237
     atom    6 type  1   force =    -0.01256705   -0.01256872   -0.01257387
     atom    7 type  1   force =    -0.01257352   -0.01257153   -0.01256840
     atom    8 type  1   force =    -0.01257008   -0.01257054   -0.01256783

     Total force =     0.061583     Total SCF correction =     0.000028

     Entering Dynamics:    iteration =    26
                           time      =   0.0252 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126900787  -0.126900981  -0.126901285
Si       0.373099230   0.373099808  -0.126900641
Si       0.373100392  -0.126900567   0.373100041
Si      -0.126900611   0.373099977   0.373100089
Si       0.126899973   0.126901219   0.126900574
Si       0.626900187   0.626899824   0.126900565
Si       0.626900708   0.126900707   0.626900472
Si       0.126900909   0.626900014   0.626900185


     kinetic energy (Ekin) =     0.00081693 Ry
     temperature           =    12.28412976 K 
     Ekin + Etot (const)   =   -62.17578970 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        5.2 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.12E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        5.3 secs

     total energy              =     -62.17631824 Ry
     Harris-Foulkes estimate   =     -62.17631826 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.03E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        5.3 secs

     total energy              =     -62.17631824 Ry
     Harris-Foulkes estimate   =     -62.17631827 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.03E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        5.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2231  -1.0848  -1.0847  -1.0847  -0.9652  -0.9652  -0.9652   3.5662
     3.5662   3.5662   3.6397   3.6397   3.6397   6.6037   6.6037   6.9180

     highest occupied level (ev):     6.9180

!    total energy              =     -62.17631825 Ry
     Harris-Foulkes estimate   =     -62.17631825 Ry
     estimated scf accuracy    <          2.7E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01318282    0.01318083    0.01318203
     atom    2 type  1   force =     0.01318160    0.01318028    0.01318035
     atom    3 type  1   force =     0.01318150    0.01318469    0.01318190
     atom    4 type  1   force =     0.01318123    0.01318131    0.01318292
     atom    5 type  1   force =    -0.01318217   -0.01318526   -0.01318165
     atom    6 type  1   force =    -0.01318071   -0.01317948   -0.01318352
     atom    7 type  1   force =    -0.01318311   -0.01318300   -0.01317966
     atom    8 type  1   force =    -0.01318116   -0.01317937   -0.01318236

     Total force =     0.064577     Total SCF correction =     0.000017

     Entering Dynamics:    iteration =    27
                           time      =   0.0261 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126972242  -0.126972452  -0.126972784
Si       0.373027792   0.373028379  -0.126972095
Si       0.373029007  -0.126971999   0.373028640
Si      -0.126972069   0.373028570   0.373028705
Si       0.126971378   0.126972701   0.126972029
Si       0.626971612   0.626971213   0.126972006
Si       0.626972150   0.126972153   0.626971914
Si       0.126972372   0.626971435   0.626971585


     kinetic energy (Ekin) =     0.00052929 Ry
     temperature           =     7.95891596 K 
     Ekin + Etot (const)   =   -62.17578896 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        5.6 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.68E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is        5.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2232  -1.0871  -1.0870  -1.0870  -0.9632  -0.9632  -0.9632   3.5648
     3.5648   3.5648   3.6412   3.6412   3.6413   6.5999   6.5999   6.9260

     highest occupied level (ev):     6.9260

!    total energy              =     -62.17608405 Ry
     Harris-Foulkes estimate   =     -62.17608405 Ry
     estimated scf accuracy    <          8.9E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01365556    0.01365273    0.01366764
     atom    2 type  1   force =     0.01365824    0.01365796    0.01366871
     atom    3 type  1   force =     0.01365477    0.01365495    0.01364231
     atom    4 type  1   force =     0.01365677    0.01365967    0.01364682
     atom    5 type  1   force =    -0.01365756   -0.01365573   -0.01366018
     atom    6 type  1   force =    -0.01365849   -0.01366227   -0.01366263
     atom    7 type  1   force =    -0.01365463   -0.01364891   -0.01364999
     atom    8 type  1   force =    -0.01365467   -0.01365840   -0.01365268

     Total force =     0.066902     Total SCF correction =     0.000113

     Entering Dynamics:    iteration =    28
                           time      =   0.0271 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127022737  -0.127022967  -0.127023303
Si       0.372977318   0.372977914  -0.127022569
Si       0.372978581  -0.127022471   0.372978180
Si      -0.127022565   0.372978129   0.372978268
Si       0.127021821   0.127023223   0.127022517
Si       0.627022071   0.627021632   0.127022476
Si       0.627022634   0.127022649   0.627022404
Si       0.127022877   0.627021891   0.627022028


     kinetic energy (Ekin) =     0.00029569 Ry
     temperature           =     4.44623939 K 
     Ekin + Etot (const)   =   -62.17578836 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        5.8 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.93E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        5.9 secs

     total energy              =     -62.17591344 Ry
     Harris-Foulkes estimate   =     -62.17591364 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.92E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        5.9 secs

     total energy              =     -62.17591343 Ry
     Harris-Foulkes estimate   =     -62.17591379 Ry
     estimated scf accuracy    <       0.00000109 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.92E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        5.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2233  -1.0887  -1.0887  -1.0887  -0.9618  -0.9618  -0.9618   3.5638
     3.5638   3.5638   3.6423   3.6423   3.6423   6.5971   6.5971   6.9316

     highest occupied level (ev):     6.9316

!    total energy              =     -62.17591358 Ry
     Harris-Foulkes estimate   =     -62.17591359 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01398496    0.01398681    0.01399555
     atom    2 type  1   force =     0.01399274    0.01399000    0.01399635
     atom    3 type  1   force =     0.01399511    0.01399377    0.01398331
     atom    4 type  1   force =     0.01399131    0.01399353    0.01398798
     atom    5 type  1   force =    -0.01399279   -0.01399376   -0.01398422
     atom    6 type  1   force =    -0.01399293   -0.01399347   -0.01398691
     atom    7 type  1   force =    -0.01399263   -0.01398993   -0.01399615
     atom    8 type  1   force =    -0.01398577   -0.01398695   -0.01399591

     Total force =     0.068541     Total SCF correction =     0.000055

     Entering Dynamics:    iteration =    29
                           time      =   0.0281 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127051765  -0.127052012  -0.127052340
Si       0.372948323   0.372948923  -0.127051559
Si       0.372949637  -0.127051463   0.372949183
Si      -0.127051585   0.372949168   0.372949302
Si       0.127050785   0.127052265   0.127051539
Si       0.627051053   0.627050571   0.127051477
Si       0.627051639   0.127051671   0.627051410
Si       0.127051914   0.627050878   0.627050989


     kinetic energy (Ekin) =     0.00012566 Ry
     temperature           =     1.88947979 K 
     Ekin + Etot (const)   =   -62.17578793 Ry

     Linear momentum :   -0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        6.2 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.43E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        6.2 secs

     total energy              =     -62.17581374 Ry
     Harris-Foulkes estimate   =     -62.17581380 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.64E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        6.3 secs

     total energy              =     -62.17581374 Ry
     Harris-Foulkes estimate   =     -62.17581384 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.64E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        6.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2234  -1.0896  -1.0896  -1.0896  -0.9610  -0.9610  -0.9610   3.5632
     3.5632   3.5633   3.6429   3.6429   3.6429   6.5956   6.5956   6.9348

     highest occupied level (ev):     6.9348

!    total energy              =     -62.17581379 Ry
     Harris-Foulkes estimate   =     -62.17581379 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01418006    0.01418157    0.01418824
     atom    2 type  1   force =     0.01418311    0.01417746    0.01419166
     atom    3 type  1   force =     0.01418235    0.01418867    0.01417341
     atom    4 type  1   force =     0.01418562    0.01418284    0.01417739
     atom    5 type  1   force =    -0.01418634   -0.01418704   -0.01417932
     atom    6 type  1   force =    -0.01418304   -0.01418570   -0.01418104
     atom    7 type  1   force =    -0.01418774   -0.01418248   -0.01418615
     atom    8 type  1   force =    -0.01417401   -0.01417532   -0.01418420

     Total force =     0.069481     Total SCF correction =     0.000049

     Entering Dynamics:    iteration =    30
                           time      =   0.0290 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127059028  -0.127059290  -0.127059599
Si       0.372941098   0.372941693  -0.127058765
Si       0.372942462  -0.127058677   0.372941941
Si      -0.127058831   0.372941976   0.372942097
Si       0.127057973   0.127059531   0.127058797
Si       0.627058264   0.627057736   0.127058710
Si       0.627058867   0.127058924   0.627058642
Si       0.127059195   0.627058107   0.627058177


     kinetic energy (Ekin) =     0.00002611 Ry
     temperature           =     0.39260509 K 
     Ekin + Etot (const)   =   -62.17578768 Ry

     Linear momentum :   -0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        6.5 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.20E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        6.6 secs

     total energy              =     -62.17578869 Ry
     Harris-Foulkes estimate   =     -62.17578870 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.11E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        6.6 secs

     total energy              =     -62.17578869 Ry
     Harris-Foulkes estimate   =     -62.17578871 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.11E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        6.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2234  -1.0899  -1.0898  -1.0898  -0.9608  -0.9608  -0.9608   3.5631
     3.5631   3.5631   3.6431   3.6431   3.6431   6.5952   6.5952   6.9356

     highest occupied level (ev):     6.9356

!    total energy              =     -62.17578870 Ry
     Harris-Foulkes estimate   =     -62.17578870 Ry
     estimated scf accuracy    <          5.7E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01423249    0.01423173    0.01423259
     atom    2 type  1   force =     0.01422719    0.01422404    0.01423124
     atom    3 type  1   force =     0.01423029    0.01423655    0.01422736
     atom    4 type  1   force =     0.01423122    0.01422925    0.01423030
     atom    5 type  1   force =    -0.01423279   -0.01423403   -0.01422642
     atom    6 type  1   force =    -0.01422976   -0.01423043   -0.01422942
     atom    7 type  1   force =    -0.01423098   -0.01423110   -0.01423128
     atom    8 type  1   force =    -0.01422766   -0.01422602   -0.01423438

     Total force =     0.069714     Total SCF correction =     0.000026

     Entering Dynamics:    iteration =    31
                           time      =   0.0300 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127044445  -0.127044723  -0.127045012
Si       0.372955711   0.372956297  -0.127044128
Si       0.372957129  -0.127044038   0.372956538
Si      -0.127044232   0.372956626   0.372956735
Si       0.127043316   0.127044948   0.127044219
Si       0.627043633   0.627043058   0.127044102
Si       0.627044252   0.127044333   0.627044029
Si       0.127044637   0.627043500   0.627043517


     kinetic energy (Ekin) =     0.00000109 Ry
     temperature           =     0.01632813 K 
     Ekin + Etot (const)   =   -62.17578761 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        6.8 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.18E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        6.9 secs

     total energy              =     -62.17583930 Ry
     Harris-Foulkes estimate   =     -62.17583936 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.36E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        6.9 secs

     total energy              =     -62.17583930 Ry
     Harris-Foulkes estimate   =     -62.17583939 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.36E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        6.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2233  -1.0894  -1.0894  -1.0894  -0.9612  -0.9612  -0.9612   3.5634
     3.5634   3.5634   3.6428   3.6428   3.6428   6.5960   6.5960   6.9340

     highest occupied level (ev):     6.9340

!    total energy              =     -62.17583934 Ry
     Harris-Foulkes estimate   =     -62.17583934 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01412911    0.01413062    0.01413782
     atom    2 type  1   force =     0.01413633    0.01412714    0.01413479
     atom    3 type  1   force =     0.01413958    0.01414151    0.01412924
     atom    4 type  1   force =     0.01412969    0.01413545    0.01413317
     atom    5 type  1   force =    -0.01413737   -0.01413722   -0.01412459
     atom    6 type  1   force =    -0.01413489   -0.01413641   -0.01413096
     atom    7 type  1   force =    -0.01413348   -0.01413434   -0.01414041
     atom    8 type  1   force =    -0.01412897   -0.01412675   -0.01413906

     Total force =     0.069241     Total SCF correction =     0.000046

     Entering Dynamics:    iteration =    32
                           time      =   0.0310 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127008175  -0.127008466  -0.127008724
Si       0.372992022   0.372992584  -0.127007794
Si       0.372993501  -0.127007693   0.372992822
Si      -0.127007946   0.372992972   0.372993066
Si       0.127006958   0.127008666   0.127007959
Si       0.627007306   0.627006682   0.127007804
Si       0.627007942   0.127008047   0.627007712
Si       0.127008392   0.627007208   0.627007154


     kinetic energy (Ekin) =     0.00005160 Ry
     temperature           =     0.77587015 K 
     Ekin + Etot (const)   =   -62.17578774 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        7.1 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.68E-11,  avg # of iterations =  8.0

     total cpu time spent up to now is        7.2 secs

     total energy              =     -62.17596358 Ry
     Harris-Foulkes estimate   =     -62.17596369 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.10E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        7.2 secs

     total energy              =     -62.17596358 Ry
     Harris-Foulkes estimate   =     -62.17596375 Ry
     estimated scf accuracy    <       0.00000049 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.10E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        7.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2233  -1.0882  -1.0882  -1.0882  -0.9622  -0.9622  -0.9622   3.5641
     3.5641   3.5641   3.6420   3.6420   3.6420   6.5979   6.5979   6.9299

     highest occupied level (ev):     6.9299

!    total energy              =     -62.17596366 Ry
     Harris-Foulkes estimate   =     -62.17596366 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01389515    0.01389219    0.01389715
     atom    2 type  1   force =     0.01389007    0.01389157    0.01389581
     atom    3 type  1   force =     0.01389323    0.01389555    0.01389098
     atom    4 type  1   force =     0.01389513    0.01389485    0.01389011
     atom    5 type  1   force =    -0.01389433   -0.01390078   -0.01389133
     atom    6 type  1   force =    -0.01389336   -0.01389608   -0.01389801
     atom    7 type  1   force =    -0.01389310   -0.01389139   -0.01389264
     atom    8 type  1   force =    -0.01389279   -0.01388591   -0.01389206

     Total force =     0.068064     Total SCF correction =     0.000055

     Entering Dynamics:    iteration =    33
                           time      =   0.0319 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126950576  -0.126950886  -0.126951105
Si       0.373049654   0.373050195  -0.126950131
Si       0.373051197  -0.126950019   0.373050428
Si      -0.126950331   0.373050647   0.373050719
Si       0.126949273   0.126951046   0.126950378
Si       0.626949653   0.626948975   0.126950174
Si       0.626950307   0.126950438   0.626950070
Si       0.126950822   0.626949603   0.626949467


     kinetic energy (Ekin) =     0.00017560 Ry
     temperature           =     2.64045599 K 
     Ekin + Etot (const)   =   -62.17578806 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        7.4 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.06E-10,  avg # of iterations =  7.0

     total cpu time spent up to now is        7.5 secs

     total energy              =     -62.17615651 Ry
     Harris-Foulkes estimate   =     -62.17615664 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.65E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        7.5 secs

     total energy              =     -62.17615651 Ry
     Harris-Foulkes estimate   =     -62.17615673 Ry
     estimated scf accuracy    <       0.00000063 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.65E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        7.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2231  -1.0864  -1.0863  -1.0863  -0.9638  -0.9638  -0.9638   3.5652
     3.5652   3.5652   3.6408   3.6408   3.6408   6.6010   6.6010   6.9235

     highest occupied level (ev):     6.9235

!    total energy              =     -62.17615661 Ry
     Harris-Foulkes estimate   =     -62.17615661 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01351502    0.01350431    0.01351408
     atom    2 type  1   force =     0.01351299    0.01351722    0.01351173
     atom    3 type  1   force =     0.01350793    0.01351765    0.01351013
     atom    4 type  1   force =     0.01350870    0.01350599    0.01350990
     atom    5 type  1   force =    -0.01351378   -0.01351504   -0.01351255
     atom    6 type  1   force =    -0.01351015   -0.01350675   -0.01351066
     atom    7 type  1   force =    -0.01350902   -0.01351368   -0.01350678
     atom    8 type  1   force =    -0.01351168   -0.01350970   -0.01351585

     Total force =     0.066192     Total SCF correction =     0.000029

     Entering Dynamics:    iteration =    34
                           time      =   0.0329 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126872233  -0.126872577  -0.126872742
Si       0.373128028   0.373128554  -0.126871728
Si       0.373129627  -0.126871596   0.373128772
Si      -0.126871981   0.373129052   0.373129108
Si       0.126870845   0.126872682   0.126872055
Si       0.626871264   0.626870537   0.126871805
Si       0.626871936   0.126872086   0.626871696
Si       0.126872513   0.626871262   0.626871035


     kinetic energy (Ekin) =     0.00036806 Ry
     temperature           =     5.53442875 K 
     Ekin + Etot (const)   =   -62.17578855 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        7.8 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.15E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is        7.8 secs

     total energy              =     -62.17641031 Ry
     Harris-Foulkes estimate   =     -62.17641035 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        7.9 secs

     total energy              =     -62.17641031 Ry
     Harris-Foulkes estimate   =     -62.17641037 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        7.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2230  -1.0838  -1.0838  -1.0838  -0.9660  -0.9660  -0.9660   3.5667
     3.5667   3.5667   3.6391   3.6391   3.6391   6.6053   6.6053   6.9148

     highest occupied level (ev):     6.9148

!    total energy              =     -62.17641034 Ry
     Harris-Foulkes estimate   =     -62.17641034 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01299004    0.01298663    0.01299599
     atom    2 type  1   force =     0.01298797    0.01299048    0.01299000
     atom    3 type  1   force =     0.01299144    0.01298924    0.01298500
     atom    4 type  1   force =     0.01298971    0.01299393    0.01298929
     atom    5 type  1   force =    -0.01299225   -0.01299231   -0.01298443
     atom    6 type  1   force =    -0.01299029   -0.01299044   -0.01299773
     atom    7 type  1   force =    -0.01298612   -0.01299206   -0.01298947
     atom    8 type  1   force =    -0.01299051   -0.01298546   -0.01298864

     Total force =     0.063638     Total SCF correction =     0.000031

     Entering Dynamics:    iteration =    35
                           time      =   0.0339 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126773950  -0.126774335  -0.126774431
Si       0.373226337   0.373226852  -0.126773387
Si       0.373227999  -0.126773236   0.373227046
Si      -0.126773692   0.373227403   0.373227434
Si       0.126772475   0.126774376   0.126773803
Si       0.626772934   0.626772159   0.126773485
Si       0.626773633   0.126773792   0.626773384
Si       0.126774264   0.626772988   0.626772665


     kinetic energy (Ekin) =     0.00062114 Ry
     temperature           =     9.33997711 K 
     Ekin + Etot (const)   =   -62.17578920 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        8.1 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.55E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is        8.2 secs

     total energy              =     -62.17671446 Ry
     Harris-Foulkes estimate   =     -62.17671449 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        8.2 secs

     total energy              =     -62.17671446 Ry
     Harris-Foulkes estimate   =     -62.17671450 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        8.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2228  -1.0807  -1.0806  -1.0806  -0.9688  -0.9688  -0.9687   3.5686
     3.5686   3.5686   3.6370   3.6370   3.6371   6.6106   6.6106   6.9039

     highest occupied level (ev):     6.9039

!    total energy              =     -62.17671448 Ry
     Harris-Foulkes estimate   =     -62.17671448 Ry
     estimated scf accuracy    <          5.4E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01233243    0.01233270    0.01233436
     atom    2 type  1   force =     0.01233378    0.01233184    0.01233168
     atom    3 type  1   force =     0.01233432    0.01233568    0.01233209
     atom    4 type  1   force =     0.01233343    0.01233347    0.01233707
     atom    5 type  1   force =    -0.01233539   -0.01233636   -0.01233145
     atom    6 type  1   force =    -0.01233349   -0.01233239   -0.01233783
     atom    7 type  1   force =    -0.01233167   -0.01233352   -0.01233161
     atom    8 type  1   force =    -0.01233339   -0.01233143   -0.01233430

     Total force =     0.060422     Total SCF correction =     0.000027

     Entering Dynamics:    iteration =    36
                           time      =   0.0348 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126656738  -0.126657162  -0.126657188
Si       0.373343578   0.373344080  -0.126656117
Si       0.373345303  -0.126655941   0.373344250
Si      -0.126656473   0.373344684   0.373344698
Si       0.126655171   0.126657133   0.126656622
Si       0.626655674   0.626654852   0.126656228
Si       0.626656401   0.126656567   0.626656144
Si       0.126657084   0.626655786   0.626655363


     kinetic energy (Ekin) =     0.00092449 Ry
     temperature           =    13.90148949 K 
     Ekin + Etot (const)   =   -62.17578999 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        8.5 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.33E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is        8.5 secs

     total energy              =     -62.17705650 Ry
     Harris-Foulkes estimate   =     -62.17705653 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        8.5 secs

     total energy              =     -62.17705650 Ry
     Harris-Foulkes estimate   =     -62.17705654 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        8.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2226  -1.0769  -1.0769  -1.0768  -0.9721  -0.9721  -0.9721   3.5709
     3.5709   3.5709   3.6346   3.6346   3.6346   6.6169   6.6169   6.8908

     highest occupied level (ev):     6.8908

!    total energy              =     -62.17705652 Ry
     Harris-Foulkes estimate   =     -62.17705652 Ry
     estimated scf accuracy    <          6.5E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01154940    0.01154614    0.01154702
     atom    2 type  1   force =     0.01154508    0.01154633    0.01154636
     atom    3 type  1   force =     0.01154741    0.01155067    0.01154601
     atom    4 type  1   force =     0.01154670    0.01154597    0.01154864
     atom    5 type  1   force =    -0.01154775   -0.01155070   -0.01155030
     atom    6 type  1   force =    -0.01154736   -0.01154486   -0.01155197
     atom    7 type  1   force =    -0.01154665   -0.01154675   -0.01154052
     atom    8 type  1   force =    -0.01154683   -0.01154680   -0.01154523

     Total force =     0.056569     Total SCF correction =     0.000022

     Entering Dynamics:    iteration =    37
                           time      =   0.0358 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126521798  -0.126522267  -0.126522221
Si       0.373478540   0.373479030  -0.126521124
Si       0.373480331  -0.126520916   0.373479176
Si      -0.126521530   0.373479688   0.373479688
Si       0.126520142   0.126522162   0.126521712
Si       0.626520689   0.626519824   0.126521239
Si       0.626521446   0.126521619   0.626521189
Si       0.126522180   0.626520861   0.626520340


     kinetic energy (Ekin) =     0.00126565 Ry
     temperature           =    19.03137036 K 
     Ekin + Etot (const)   =   -62.17579087 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        8.8 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.74E-12,  avg # of iterations =  7.0

     total cpu time spent up to now is        8.8 secs

     total energy              =     -62.17742228 Ry
     Harris-Foulkes estimate   =     -62.17742230 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.85E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        8.8 secs

     total energy              =     -62.17742229 Ry
     Harris-Foulkes estimate   =     -62.17742231 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.85E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        8.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2224  -1.0725  -1.0725  -1.0725  -0.9760  -0.9760  -0.9759   3.5735
     3.5735   3.5735   3.6318   3.6318   3.6318   6.6243   6.6243   6.8758

     highest occupied level (ev):     6.8758

!    total energy              =     -62.17742230 Ry
     Harris-Foulkes estimate   =     -62.17742230 Ry
     estimated scf accuracy    <          3.2E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01063730    0.01063545    0.01063761
     atom    2 type  1   force =     0.01063586    0.01063407    0.01063473
     atom    3 type  1   force =     0.01063572    0.01063910    0.01063537
     atom    4 type  1   force =     0.01063773    0.01063848    0.01063899
     atom    5 type  1   force =    -0.01063827   -0.01063863   -0.01063763
     atom    6 type  1   force =    -0.01063668   -0.01063726   -0.01063694
     atom    7 type  1   force =    -0.01063586   -0.01063527   -0.01063602
     atom    8 type  1   force =    -0.01063578   -0.01063595   -0.01063610

     Total force =     0.052109     Total SCF correction =     0.000017

     Entering Dynamics:    iteration =    38
                           time      =   0.0368 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126370531  -0.126371047  -0.126370925
Si       0.373629827   0.373630302  -0.126369807
Si       0.373631685  -0.126369561   0.373630427
Si      -0.126370258   0.373631021   0.373631008
Si       0.126368783   0.126370860   0.126370474
Si       0.626369377   0.626368469   0.126369923
Si       0.626370165   0.126370346   0.626369909
Si       0.126370951   0.626369610   0.626368991


     kinetic energy (Ekin) =     0.00163046 Ry
     temperature           =    24.51705783 K 
     Ekin + Etot (const)   =   -62.17579184 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        9.2 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.88E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is        9.2 secs

     total energy              =     -62.17779651 Ry
     Harris-Foulkes estimate   =     -62.17779652 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.85E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is        9.3 secs

     total energy              =     -62.17779651 Ry
     Harris-Foulkes estimate   =     -62.17779653 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.85E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        9.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2222  -1.0676  -1.0676  -1.0676  -0.9804  -0.9803  -0.9803   3.5764
     3.5764   3.5764   3.6287   3.6287   3.6287   6.6325   6.6325   6.8590

     highest occupied level (ev):     6.8590

!    total energy              =     -62.17779652 Ry
     Harris-Foulkes estimate   =     -62.17779652 Ry
     estimated scf accuracy    <          5.7E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00960991    0.00960819    0.00961670
     atom    2 type  1   force =     0.00960762    0.00960492    0.00961381
     atom    3 type  1   force =     0.00961066    0.00961322    0.00960215
     atom    4 type  1   force =     0.00961114    0.00961263    0.00960687
     atom    5 type  1   force =    -0.00961244   -0.00961376   -0.00960599
     atom    6 type  1   force =    -0.00961093   -0.00961136   -0.00960774
     atom    7 type  1   force =    -0.00960780   -0.00960758   -0.00961253
     atom    8 type  1   force =    -0.00960815   -0.00960627   -0.00961327

     Total force =     0.047078     Total SCF correction =     0.000026

     Entering Dynamics:    iteration =    39
                           time      =   0.0377 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126204513  -0.126205079  -0.126204869
Si       0.373795862   0.373796318  -0.126203734
Si       0.373797791  -0.126203450   0.373796416
Si      -0.126204234   0.373797110   0.373797075
Si       0.126202670   0.126204802   0.126204491
Si       0.626203314   0.626202360   0.126203859
Si       0.626204137   0.126204326   0.626203875
Si       0.126204974   0.626203614   0.626202886


     kinetic energy (Ekin) =     0.00200369 Ry
     temperature           =    30.12922225 K 
     Ekin + Etot (const)   =   -62.17579283 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        9.7 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.10E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        9.8 secs

     total energy              =     -62.17816337 Ry
     Harris-Foulkes estimate   =     -62.17816339 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        9.8 secs

     total energy              =     -62.17816337 Ry
     Harris-Foulkes estimate   =     -62.17816340 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        9.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2220  -1.0622  -1.0622  -1.0622  -0.9852  -0.9852  -0.9852   3.5796
     3.5796   3.5796   3.6253   3.6253   3.6253   6.6415   6.6415   6.8406

     highest occupied level (ev):     6.8406

!    total energy              =     -62.17816338 Ry
     Harris-Foulkes estimate   =     -62.17816338 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00847518    0.00847534    0.00847840
     atom    2 type  1   force =     0.00847400    0.00846927    0.00847712
     atom    3 type  1   force =     0.00847543    0.00847793    0.00846762
     atom    4 type  1   force =     0.00847568    0.00847748    0.00847697
     atom    5 type  1   force =    -0.00847929   -0.00847748   -0.00847573
     atom    6 type  1   force =    -0.00847330   -0.00847678   -0.00847751
     atom    7 type  1   force =    -0.00847572   -0.00847566   -0.00847294
     atom    8 type  1   force =    -0.00847199   -0.00847009   -0.00847392

     Total force =     0.041519     Total SCF correction =     0.000013

     Entering Dynamics:    iteration =    40
                           time      =   0.0387 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126025486  -0.126026102  -0.126025798
Si       0.373974903   0.373975334  -0.126024648
Si       0.373976906  -0.126024326   0.373975403
Si      -0.126025201   0.373976210   0.373976153
Si       0.126023542   0.126025731   0.126025498
Si       0.626024244   0.626023240   0.126024783
Si       0.626025099   0.126025296   0.626024834
Si       0.126025993   0.626024616   0.626023775


     kinetic energy (Ekin) =     0.00236956 Ry
     temperature           =    35.63083068 K 
     Ekin + Etot (const)   =   -62.17579382 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       10.2 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.07E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is       10.3 secs

     total energy              =     -62.17850720 Ry
     Harris-Foulkes estimate   =     -62.17850721 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.14E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       10.3 secs

     total energy              =     -62.17850720 Ry
     Harris-Foulkes estimate   =     -62.17850721 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.14E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       10.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2217  -1.0564  -1.0564  -1.0564  -0.9906  -0.9906  -0.9906   3.5830
     3.5830   3.5830   3.6217   3.6217   3.6218   6.6513   6.6513   6.8207

     highest occupied level (ev):     6.8207

!    total energy              =     -62.17850721 Ry
     Harris-Foulkes estimate   =     -62.17850721 Ry
     estimated scf accuracy    <          2.2E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00724348    0.00724092    0.00724534
     atom    2 type  1   force =     0.00723957    0.00723855    0.00724441
     atom    3 type  1   force =     0.00724288    0.00724581    0.00723782
     atom    4 type  1   force =     0.00724248    0.00724343    0.00724112
     atom    5 type  1   force =    -0.00724509   -0.00724575   -0.00724296
     atom    6 type  1   force =    -0.00724288   -0.00724240   -0.00724434
     atom    7 type  1   force =    -0.00724114   -0.00724192   -0.00723797
     atom    8 type  1   force =    -0.00723930   -0.00723863   -0.00724342

     Total force =     0.035479     Total SCF correction =     0.000016

     Entering Dynamics:    iteration =    41
                           time      =   0.0397 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125835341  -0.125836010  -0.125835607
Si       0.374165057   0.374165460  -0.125834443
Si       0.374167138  -0.125834080   0.374165500
Si      -0.125835050   0.374166429   0.374166345
Si       0.125833293   0.125835539   0.125835388
Si       0.625834056   0.625833004   0.125834588
Si       0.625834947   0.125835150   0.625834684
Si       0.125835900   0.625834508   0.625833545


     kinetic energy (Ekin) =     0.00271244 Ry
     temperature           =    40.78665629 K 
     Ekin + Etot (const)   =   -62.17579477 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       10.7 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.11E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is       10.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2216  -1.0502  -1.0502  -1.0502  -0.9964  -0.9964  -0.9963   3.5866
     3.5866   3.5866   3.6180   3.6180   3.6180   6.6616   6.6616   6.7996

     highest occupied level (ev):     6.7996

!    total energy              =     -62.17881307 Ry
     Harris-Foulkes estimate   =     -62.17881307 Ry
     estimated scf accuracy    <          5.1E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00592391    0.00592213    0.00591599
     atom    2 type  1   force =     0.00591951    0.00591688    0.00591377
     atom    3 type  1   force =     0.00592327    0.00592747    0.00592539
     atom    4 type  1   force =     0.00592241    0.00592265    0.00593396
     atom    5 type  1   force =    -0.00592551   -0.00592696   -0.00592052
     atom    6 type  1   force =    -0.00592111   -0.00592069   -0.00592101
     atom    7 type  1   force =    -0.00592159   -0.00592169   -0.00592297
     atom    8 type  1   force =    -0.00592089   -0.00591980   -0.00592461

     Total force =     0.029013     Total SCF correction =     0.000089

     Entering Dynamics:    iteration =    42
                           time      =   0.0406 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125636103  -0.125636828  -0.125636334
Si       0.374364297   0.374364669  -0.125635161
Si       0.374366462  -0.125634736   0.374364691
Si      -0.125635809   0.374365739   0.374365646
Si       0.125633949   0.125636249   0.125636191
Si       0.625634780   0.625633679   0.125635304
Si       0.625635705   0.125635915   0.625635443
Si       0.125636719   0.625635314   0.625634221


     kinetic energy (Ekin) =     0.00301745 Ry
     temperature           =    45.37308728 K 
     Ekin + Etot (const)   =   -62.17579562 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       11.0 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.00E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       11.0 secs

     total energy              =     -62.17906738 Ry
     Harris-Foulkes estimate   =     -62.17906753 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       11.0 secs

     total energy              =     -62.17906740 Ry
     Harris-Foulkes estimate   =     -62.17906760 Ry
     estimated scf accuracy    <       0.00000057 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       11.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2214  -1.0437  -1.0437  -1.0437  -1.0025  -1.0025  -1.0025   3.5903
     3.5903   3.5903   3.6141   3.6141   3.6141   6.6725   6.6725   6.7776

     highest occupied level (ev):     6.7776

!    total energy              =     -62.17906748 Ry
     Harris-Foulkes estimate   =     -62.17906748 Ry
     estimated scf accuracy    <          6.3E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00453367    0.00452555    0.00452582
     atom    2 type  1   force =     0.00452119    0.00452421    0.00452648
     atom    3 type  1   force =     0.00453362    0.00453544    0.00452581
     atom    4 type  1   force =     0.00452166    0.00452515    0.00453241
     atom    5 type  1   force =    -0.00453075   -0.00453548   -0.00452981
     atom    6 type  1   force =    -0.00452631   -0.00452311   -0.00453208
     atom    7 type  1   force =    -0.00452868   -0.00452557   -0.00452030
     atom    8 type  1   force =    -0.00452440   -0.00452618   -0.00452833

     Total force =     0.022181     Total SCF correction =     0.000026

     Entering Dynamics:    iteration =    43
                           time      =   0.0416 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125429906  -0.125430700  -0.125430115
Si       0.374570477   0.374570822  -0.125428931
Si       0.374572745  -0.125428430   0.374570830
Si      -0.125429628   0.374571995   0.374571904
Si       0.125427650   0.125429997   0.125430040
Si       0.625428557   0.625427412   0.125429063
Si       0.625429511   0.125429733   0.625429263
Si       0.125430593   0.625429172   0.625427946


     kinetic energy (Ekin) =     0.00327114 Ry
     temperature           =    49.18771716 K 
     Ekin + Etot (const)   =   -62.17579635 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       11.4 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.09E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       11.5 secs

     total energy              =     -62.17925893 Ry
     Harris-Foulkes estimate   =     -62.17925897 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       11.5 secs

     total energy              =     -62.17925894 Ry
     Harris-Foulkes estimate   =     -62.17925899 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       11.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2213  -1.0370  -1.0369  -1.0369  -1.0090  -1.0090  -1.0090   3.5941
     3.5942   3.5942   3.6101   3.6101   3.6102   6.6838   6.6838   6.7548

     highest occupied level (ev):     6.7548

!    total energy              =     -62.17925896 Ry
     Harris-Foulkes estimate   =     -62.17925896 Ry
     estimated scf accuracy    <          8.0E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00307478    0.00307055    0.00307303
     atom    2 type  1   force =     0.00306806    0.00306848    0.00307052
     atom    3 type  1   force =     0.00307336    0.00307540    0.00306853
     atom    4 type  1   force =     0.00306942    0.00307123    0.00307406
     atom    5 type  1   force =    -0.00307490   -0.00307514   -0.00307127
     atom    6 type  1   force =    -0.00307152   -0.00307136   -0.00307170
     atom    7 type  1   force =    -0.00307158   -0.00307256   -0.00307150
     atom    8 type  1   force =    -0.00306762   -0.00306660   -0.00307167

     Total force =     0.015047     Total SCF correction =     0.000034

     Entering Dynamics:    iteration =    44
                           time      =   0.0426 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125218989  -0.125219859  -0.125219179
Si       0.374781366   0.374781684  -0.125217987
Si       0.374783746  -0.125217403   0.374781678
Si      -0.125218735   0.374782964   0.374782881
Si       0.125216632   0.125219025   0.125219175
Si       0.625217619   0.625216431   0.125218108
Si       0.625218603   0.125218835   0.625218368
Si       0.125219758   0.625218323   0.625216956


     kinetic energy (Ekin) =     0.00346204 Ry
     temperature           =    52.05835655 K 
     Ekin + Etot (const)   =   -62.17579692 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       11.8 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.55E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       11.9 secs

     total energy              =     -62.17937857 Ry
     Harris-Foulkes estimate   =     -62.17937859 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.36E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       11.9 secs

     total energy              =     -62.17937857 Ry
     Harris-Foulkes estimate   =     -62.17937860 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.36E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       11.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2212  -1.0300  -1.0300  -1.0300  -1.0158  -1.0158  -1.0157   3.5981
     3.5981   3.5981   3.6061   3.6061   3.6062   6.6954   6.6954   6.7315

     highest occupied level (ev):     6.7315

!    total energy              =     -62.17937858 Ry
     Harris-Foulkes estimate   =     -62.17937858 Ry
     estimated scf accuracy    <          9.1E-11 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00157129    0.00156709    0.00156931
     atom    2 type  1   force =     0.00156446    0.00156528    0.00156913
     atom    3 type  1   force =     0.00156998    0.00157248    0.00156547
     atom    4 type  1   force =     0.00156921    0.00156992    0.00157085
     atom    5 type  1   force =    -0.00157313   -0.00157228   -0.00156867
     atom    6 type  1   force =    -0.00156940   -0.00156888   -0.00156960
     atom    7 type  1   force =    -0.00156770   -0.00156833   -0.00156657
     atom    8 type  1   force =    -0.00156471   -0.00156530   -0.00156993

     Total force =     0.007685     Total SCF correction =     0.000005

     Entering Dynamics:    iteration =    45
                           time      =   0.0435 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125005660  -0.125006612  -0.125005834
Si       0.374994657   0.374994950  -0.125004636
Si       0.374997156  -0.125003963   0.374994930
Si      -0.125005434   0.374996344   0.374996268
Si       0.125003198   0.125005640   0.125005902
Si       0.625004272   0.625003041   0.125004743
Si       0.625005289   0.125005530   0.625005069
Si       0.125006522   0.625005071   0.625003557


     kinetic energy (Ekin) =     0.00358128 Ry
     temperature           =    53.85127152 K 
     Ekin + Etot (const)   =   -62.17579730 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       12.2 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.78E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is       12.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2212  -1.0230  -1.0230  -1.0230  -1.0227  -1.0227  -1.0227   3.6020
     3.6020   3.6020   3.6022   3.6022   3.6022   6.7072   6.7072   6.7080

     highest occupied level (ev):     6.7080

!    total energy              =     -62.17942043 Ry
     Harris-Foulkes estimate   =     -62.17942043 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00003707    0.00003283    0.00003929
     atom    2 type  1   force =     0.00003088    0.00003010    0.00003755
     atom    3 type  1   force =     0.00003811    0.00004034    0.00002770
     atom    4 type  1   force =     0.00003356    0.00003637    0.00003511
     atom    5 type  1   force =    -0.00003850   -0.00004017   -0.00002802
     atom    6 type  1   force =    -0.00003521   -0.00003383   -0.00002798
     atom    7 type  1   force =    -0.00003453   -0.00003421   -0.00004025
     atom    8 type  1   force =    -0.00003138   -0.00003144   -0.00004340

     Total force =     0.000172     Total SCF correction =     0.000078
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Entering Dynamics:    iteration =    46
                           time      =   0.0445 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124792275  -0.124793315  -0.124792429
Si       0.375207995   0.375208261  -0.124791226
Si       0.375210625  -0.124790461   0.375208224
Si      -0.124792081   0.375209779   0.375209710
Si       0.124789706   0.124792194   0.124792586
Si       0.624790871   0.624789599   0.124791336
Si       0.624791922   0.124792172   0.624791708
Si       0.124793237   0.624791771   0.624790091


     kinetic energy (Ekin) =     0.00362295 Ry
     temperature           =    54.47795218 K 
     Ekin + Etot (const)   =   -62.17579747 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       12.6 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.88E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       12.6 secs

     total energy              =     -62.17938188 Ry
     Harris-Foulkes estimate   =     -62.17938197 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.00E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       12.7 secs

     total energy              =     -62.17938189 Ry
     Harris-Foulkes estimate   =     -62.17938202 Ry
     estimated scf accuracy    <       0.00000034 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.00E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       12.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2212  -1.0298  -1.0298  -1.0298  -1.0160  -1.0160  -1.0160   3.5983
     3.5983   3.5983   3.6059   3.6059   3.6059   6.6845   6.7189   6.7189

     highest occupied level (ev):     6.7189

!    total energy              =     -62.17938194 Ry
     Harris-Foulkes estimate   =     -62.17938195 Ry
     estimated scf accuracy    <          5.1E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00151048   -0.00151656   -0.00151274
     atom    2 type  1   force =    -0.00151869   -0.00151774   -0.00151495
     atom    3 type  1   force =    -0.00151028   -0.00150777   -0.00151693
     atom    4 type  1   force =    -0.00151515   -0.00151259   -0.00150913
     atom    5 type  1   force =     0.00151103    0.00150847    0.00151241
     atom    6 type  1   force =     0.00151154    0.00151491    0.00151169
     atom    7 type  1   force =     0.00151439    0.00151275    0.00151754
     atom    8 type  1   force =     0.00151765    0.00151853    0.00151210

     Total force =     0.007415     Total SCF correction =     0.000027

     Entering Dynamics:    iteration =    47
                           time      =   0.0455 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124581208  -0.124582346  -0.124581346
Si       0.375419002   0.375419243  -0.124580142
Si       0.375421775  -0.124579274   0.375419189
Si      -0.124581053   0.375420893   0.375420835
Si       0.124578533   0.124581062   0.124581592
Si       0.624579790   0.624578483   0.124580248
Si       0.624580879   0.124581136   0.624580677
Si       0.124582283   0.624580802   0.624578946


     kinetic energy (Ekin) =     0.00358452 Ry
     temperature           =    53.89996825 K 
     Ekin + Etot (const)   =   -62.17579743 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       13.0 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.73E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       13.0 secs

     total energy              =     -62.17926407 Ry
     Harris-Foulkes estimate   =     -62.17926412 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       13.1 secs

     total energy              =     -62.17926408 Ry
     Harris-Foulkes estimate   =     -62.17926415 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       13.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2213  -1.0369  -1.0369  -1.0369  -1.0091  -1.0090  -1.0090   3.5945
     3.5945   3.5945   3.6098   3.6098   3.6098   6.6612   6.7306   6.7306

     highest occupied level (ev):     6.7306

!    total energy              =     -62.17926411 Ry
     Harris-Foulkes estimate   =     -62.17926411 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00305619   -0.00306026   -0.00305755
     atom    2 type  1   force =    -0.00306398   -0.00306399   -0.00305711
     atom    3 type  1   force =    -0.00305732   -0.00305578   -0.00306448
     atom    4 type  1   force =    -0.00305834   -0.00305632   -0.00305778
     atom    5 type  1   force =     0.00305574    0.00305494    0.00305795
     atom    6 type  1   force =     0.00305638    0.00305950    0.00305669
     atom    7 type  1   force =     0.00306069    0.00305986    0.00306314
     atom    8 type  1   force =     0.00306302    0.00306206    0.00305913

     Total force =     0.014986     Total SCF correction =     0.000011

     Entering Dynamics:    iteration =    48
                           time      =   0.0464 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124374832  -0.124376074  -0.124374956
Si       0.375625305   0.375625522  -0.124373751
Si       0.375628233  -0.124372776   0.375625451
Si      -0.124374720   0.375627315   0.375627267
Si       0.124372050   0.124374620   0.124375292
Si       0.624373400   0.624372063   0.124373853
Si       0.624374535   0.124374797   0.624374347
Si       0.124376029   0.624374533   0.624372497


     kinetic energy (Ekin) =     0.00346695 Ry
     temperature           =    52.13210594 K 
     Ekin + Etot (const)   =   -62.17579716 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       13.4 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.33E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is       13.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2214  -1.0440  -1.0440  -1.0439  -1.0022  -1.0022  -1.0022   3.5909
     3.5909   3.5909   3.6135   3.6135   3.6135   6.6385   6.7420   6.7420

     highest occupied level (ev):     6.7420

!    total energy              =     -62.17907148 Ry
     Harris-Foulkes estimate   =     -62.17907149 Ry
     estimated scf accuracy    <          6.6E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00458207   -0.00458784   -0.00459113
     atom    2 type  1   force =    -0.00458876   -0.00458717   -0.00459378
     atom    3 type  1   force =    -0.00457984   -0.00457796   -0.00457818
     atom    4 type  1   force =    -0.00458422   -0.00458185   -0.00457187
     atom    5 type  1   force =     0.00457732    0.00457771    0.00457931
     atom    6 type  1   force =     0.00458387    0.00458505    0.00457817
     atom    7 type  1   force =     0.00458384    0.00458214    0.00459076
     atom    8 type  1   force =     0.00458985    0.00458991    0.00458672

     Total force =     0.022456     Total SCF correction =     0.000102

     Entering Dynamics:    iteration =    49
                           time      =   0.0474 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124175490  -0.124176844  -0.124175613
Si       0.375824566   0.375824760  -0.124174410
Si       0.375827661  -0.124173306   0.375824686
Si      -0.124175424   0.375826705   0.375826681
Si       0.124172594   0.124175204   0.124176020
Si       0.624174046   0.624172681   0.124174485
Si       0.624175226   0.124175491   0.624175064
Si       0.124176821   0.624175309   0.624173088


     kinetic energy (Ekin) =     0.00327482 Ry
     temperature           =    49.24309322 K 
     Ekin + Etot (const)   =   -62.17579666 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       13.9 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.96E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       13.9 secs

     total energy              =     -62.17881202 Ry
     Harris-Foulkes estimate   =     -62.17881217 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.53E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       13.9 secs

     total energy              =     -62.17881203 Ry
     Harris-Foulkes estimate   =     -62.17881225 Ry
     estimated scf accuracy    <       0.00000061 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.53E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       13.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2216  -1.0509  -1.0509  -1.0509  -0.9957  -0.9956  -0.9956   3.5874
     3.5875   3.5875   3.6171   3.6171   3.6171   6.6167   6.7531   6.7531

     highest occupied level (ev):     6.7531

!    total energy              =     -62.17881213 Ry
     Harris-Foulkes estimate   =     -62.17881213 Ry
     estimated scf accuracy    <          9.6E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00606980   -0.00607208   -0.00607061
     atom    2 type  1   force =    -0.00607302   -0.00607310   -0.00607018
     atom    3 type  1   force =    -0.00606405   -0.00606621   -0.00607028
     atom    4 type  1   force =    -0.00607159   -0.00606657   -0.00606736
     atom    5 type  1   force =     0.00606277    0.00606370    0.00607192
     atom    6 type  1   force =     0.00607020    0.00607194    0.00607122
     atom    7 type  1   force =     0.00606883    0.00607032    0.00606999
     atom    8 type  1   force =     0.00607667    0.00607199    0.00606529

     Total force =     0.029735     Total SCF correction =     0.000030

     Entering Dynamics:    iteration =    50
                           time      =   0.0484 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123985464  -0.123986935  -0.123985588
Si       0.376014504   0.376014676  -0.123984387
Si       0.376017781  -0.123983147   0.376014603
Si      -0.123985447   0.376016782   0.376016782
Si       0.123982443   0.123985096   0.123986069
Si       0.623984010   0.623982618   0.123984436
Si       0.623985232   0.123985503   0.623985098
Si       0.123986940   0.623985405   0.623982989


     kinetic energy (Ekin) =     0.00301615 Ry
     temperature           =    45.35349967 K 
     Ekin + Etot (const)   =   -62.17579598 Ry

     Linear momentum :   -0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       14.3 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.79E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       14.3 secs

     total energy              =     -62.17849721 Ry
     Harris-Foulkes estimate   =     -62.17849727 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.72E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       14.3 secs

     total energy              =     -62.17849721 Ry
     Harris-Foulkes estimate   =     -62.17849731 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.72E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       14.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2218  -1.0576  -1.0576  -1.0576  -0.9894  -0.9894  -0.9893   3.5842
     3.5842   3.5842   3.6205   3.6205   3.6205   6.5959   6.7637   6.7637

     highest occupied level (ev):     6.7637

!    total energy              =     -62.17849725 Ry
     Harris-Foulkes estimate   =     -62.17849725 Ry
     estimated scf accuracy    <          3.5E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00749585   -0.00750170   -0.00749468
     atom    2 type  1   force =    -0.00750225   -0.00750033   -0.00749646
     atom    3 type  1   force =    -0.00749245   -0.00749144   -0.00750315
     atom    4 type  1   force =    -0.00749891   -0.00749622   -0.00749565
     atom    5 type  1   force =     0.00749056    0.00749601    0.00749324
     atom    6 type  1   force =     0.00749682    0.00749514    0.00749584
     atom    7 type  1   force =     0.00749897    0.00749884    0.00750557
     atom    8 type  1   force =     0.00750311    0.00749970    0.00749530

     Total force =     0.036730     Total SCF correction =     0.000019

     Entering Dynamics:    iteration =    51
                           time      =   0.0493 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123806944  -0.123808540  -0.123807067
Si       0.376192927   0.376193080  -0.123805871
Si       0.376196401  -0.123804487   0.376193003
Si      -0.123806980   0.376195354   0.376195377
Si       0.123803790   0.123806494   0.123807619
Si       0.623805481   0.623804061   0.123805892
Si       0.623806749   0.123807025   0.623806652
Si       0.123808576   0.623807013   0.623804395


     kinetic energy (Ekin) =     0.00270214 Ry
     temperature           =    40.63171495 K 
     Ekin + Etot (const)   =   -62.17579512 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       14.6 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.19E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is       14.7 secs

     total energy              =     -62.17814081 Ry
     Harris-Foulkes estimate   =     -62.17814082 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.17E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       14.7 secs

     total energy              =     -62.17814081 Ry
     Harris-Foulkes estimate   =     -62.17814083 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.17E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       14.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2220  -1.0640  -1.0640  -1.0640  -0.9834  -0.9834  -0.9834   3.5813
     3.5813   3.5813   3.6236   3.6236   3.6236   6.5763   6.7736   6.7736

     highest occupied level (ev):     6.7736

!    total energy              =     -62.17814082 Ry
     Harris-Foulkes estimate   =     -62.17814082 Ry
     estimated scf accuracy    <          7.4E-11 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00884657   -0.00885242   -0.00885033
     atom    2 type  1   force =    -0.00885638   -0.00885425   -0.00884892
     atom    3 type  1   force =    -0.00884670   -0.00884363   -0.00885424
     atom    4 type  1   force =    -0.00884846   -0.00884791   -0.00884501
     atom    5 type  1   force =     0.00884146    0.00884663    0.00884823
     atom    6 type  1   force =     0.00884785    0.00884874    0.00884677
     atom    7 type  1   force =     0.00885357    0.00884975    0.00885585
     atom    8 type  1   force =     0.00885522    0.00885309    0.00884767

     Total force =     0.043354     Total SCF correction =     0.000007

     Entering Dynamics:    iteration =    52
                           time      =   0.0503 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123642003  -0.123643733  -0.123642131
Si       0.376357756   0.376357892  -0.123640937
Si       0.376361441  -0.123639401   0.376357812
Si      -0.123642096   0.376360344   0.376360396
Si       0.123638708   0.123641470   0.123642750
Si       0.623640533   0.623639085   0.123640928
Si       0.623641856   0.123642131   0.623641800
Si       0.123643804   0.623642210   0.623639381


     kinetic energy (Ekin) =     0.00234670 Ry
     temperature           =    35.28708659 K 
     Ekin + Etot (const)   =   -62.17579412 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       15.1 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.82E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is       15.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2222  -1.0701  -1.0700  -1.0700  -0.9780  -0.9779  -0.9779   3.5786
     3.5786   3.5786   3.6265   3.6265   3.6265   6.5583   6.7828   6.7828

     highest occupied level (ev):     6.7828

!    total energy              =     -62.17775891 Ry
     Harris-Foulkes estimate   =     -62.17775891 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01010873   -0.01011427   -0.01010625
     atom    2 type  1   force =    -0.01011158   -0.01011128   -0.01010813
     atom    3 type  1   force =    -0.01009938   -0.01010482   -0.01011167
     atom    4 type  1   force =    -0.01011223   -0.01010151   -0.01010618
     atom    5 type  1   force =     0.01010273    0.01010873    0.01010257
     atom    6 type  1   force =     0.01010634    0.01010280    0.01010260
     atom    7 type  1   force =     0.01010496    0.01011201    0.01011875
     atom    8 type  1   force =     0.01011788    0.01010834    0.01010832

     Total force =     0.049519     Total SCF correction =     0.000076

     Entering Dynamics:    iteration =    53
                           time      =   0.0513 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123492578  -0.123494451  -0.123492707
Si       0.376507064   0.376507185  -0.123491519
Si       0.376510980  -0.123489826   0.376507100
Si      -0.123492733   0.376509829   0.376509903
Si       0.123489133   0.123491963   0.123493389
Si       0.623491098   0.623489617   0.123491471
Si       0.623492473   0.123492759   0.623492479
Si       0.123494563   0.623492923   0.623489883


     kinetic energy (Ekin) =     0.00196588 Ry
     temperature           =    29.56070600 K 
     Ekin + Etot (const)   =   -62.17579303 Ry

     Linear momentum :   -0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       15.4 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.07E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       15.5 secs

     total energy              =     -62.17736895 Ry
     Harris-Foulkes estimate   =     -62.17736903 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.38E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       15.5 secs

     total energy              =     -62.17736895 Ry
     Harris-Foulkes estimate   =     -62.17736907 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.38E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       15.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2224  -1.0755  -1.0755  -1.0755  -0.9730  -0.9730  -0.9730   3.5762
     3.5762   3.5762   3.6291   3.6291   3.6292   6.5420   6.7911   6.7911

     highest occupied level (ev):     6.7911

!    total energy              =     -62.17736900 Ry
     Harris-Foulkes estimate   =     -62.17736900 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01125238   -0.01125865   -0.01125441
     atom    2 type  1   force =    -0.01125865   -0.01125996   -0.01125783
     atom    3 type  1   force =    -0.01125395   -0.01125580   -0.01126411
     atom    4 type  1   force =    -0.01125713   -0.01124951   -0.01124640
     atom    5 type  1   force =     0.01125010    0.01125750    0.01125369
     atom    6 type  1   force =     0.01125686    0.01125459    0.01125219
     atom    7 type  1   force =     0.01125100    0.01125208    0.01126050
     atom    8 type  1   force =     0.01126415    0.01125977    0.01125638

     Total force =     0.055142     Total SCF correction =     0.000023

     Entering Dynamics:    iteration =    54
                           time      =   0.0522 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123360425  -0.123362450  -0.123360558
Si       0.376639091   0.376639194  -0.123359380
Si       0.376643244  -0.123357528   0.376639099
Si      -0.123360649   0.376642047   0.376642147
Si       0.123356826   0.123359736   0.123361301
Si       0.623358941   0.623357424   0.123359285
Si       0.623360360   0.123360658   0.623360443
Si       0.123362611   0.623360919   0.623357663


     kinetic energy (Ekin) =     0.00157710 Ry
     temperature           =    23.71471126 K 
     Ekin + Etot (const)   =   -62.17579190 Ry

     Linear momentum :   -0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       15.9 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.39E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       15.9 secs

     total energy              =     -62.17698915 Ry
     Harris-Foulkes estimate   =     -62.17698918 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       15.9 secs

     total energy              =     -62.17698915 Ry
     Harris-Foulkes estimate   =     -62.17698919 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       15.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2227  -1.0804  -1.0804  -1.0804  -0.9686  -0.9686  -0.9686   3.5741
     3.5741   3.5741   3.6314   3.6314   3.6314   6.5275   6.7985   6.7985

     highest occupied level (ev):     6.7985

!    total energy              =     -62.17698917 Ry
     Harris-Foulkes estimate   =     -62.17698917 Ry
     estimated scf accuracy    <          3.3E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01227356   -0.01228354   -0.01227710
     atom    2 type  1   force =    -0.01228470   -0.01228048   -0.01227858
     atom    3 type  1   force =    -0.01227272   -0.01227029   -0.01228250
     atom    4 type  1   force =    -0.01227638   -0.01227342   -0.01226993
     atom    5 type  1   force =     0.01226865    0.01227535    0.01227502
     atom    6 type  1   force =     0.01227542    0.01227528    0.01227465
     atom    7 type  1   force =     0.01227852    0.01227706    0.01228403
     atom    8 type  1   force =     0.01228479    0.01228003    0.01227442

     Total force =     0.060144     Total SCF correction =     0.000016

     Entering Dynamics:    iteration =    55
                           time      =   0.0532 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123247111  -0.123249304  -0.123247254
Si       0.376752262   0.376752353  -0.123246089
Si       0.376756670  -0.123244064   0.376752245
Si      -0.123247409   0.376755426   0.376755557
Si       0.123243352   0.123246351   0.123248055
Si       0.623245626   0.623244073   0.123245940
Si       0.623247094   0.123247401   0.623247262
Si       0.123249516   0.623247764   0.623244284


     kinetic energy (Ekin) =     0.00119838 Ry
     temperature           =    18.01994353 K 
     Ekin + Etot (const)   =   -62.17579079 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       16.3 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.16E-12,  avg # of iterations = 11.0

     total cpu time spent up to now is       16.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2229  -1.0847  -1.0847  -1.0847  -0.9648  -0.9648  -0.9648   3.5723
     3.5723   3.5723   3.6334   3.6334   3.6334   6.5152   6.8049   6.8049

     highest occupied level (ev):     6.8049

!    total energy              =     -62.17663719 Ry
     Harris-Foulkes estimate   =     -62.17663719 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01315072   -0.01315907   -0.01315799
     atom    2 type  1   force =    -0.01316633   -0.01316268   -0.01315261
     atom    3 type  1   force =    -0.01315699   -0.01315456   -0.01316304
     atom    4 type  1   force =    -0.01315406   -0.01315194   -0.01315493
     atom    5 type  1   force =     0.01315128    0.01315170    0.01315874
     atom    6 type  1   force =     0.01315464    0.01315825    0.01315720
     atom    7 type  1   force =     0.01315366    0.01314879    0.01316261
     atom    8 type  1   force =     0.01316852    0.01316952    0.01315002

     Total force =     0.064456     Total SCF correction =     0.000080

     Entering Dynamics:    iteration =    56
                           time      =   0.0542 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123153983  -0.123156356  -0.123154147
Si       0.376845223   0.376845308  -0.123152986
Si       0.376849901  -0.123150791   0.376845186
Si      -0.123154359   0.376848617   0.376848775
Si       0.123150063   0.123153153   0.123155007
Si       0.623152503   0.623150919   0.123152790
Si       0.623154018   0.123154327   0.623154285
Si       0.123156634   0.623154823   0.623151089


     kinetic energy (Ekin) =     0.00084745 Ry
     temperature           =    12.74294113 K 
     Ekin + Etot (const)   =   -62.17578974 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       16.8 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.26E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       16.8 secs

     total energy              =     -62.17632962 Ry
     Harris-Foulkes estimate   =     -62.17632971 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.87E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       16.8 secs

     total energy              =     -62.17632963 Ry
     Harris-Foulkes estimate   =     -62.17632976 Ry
     estimated scf accuracy    <       0.00000039 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.87E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       16.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2231  -1.0882  -1.0882  -1.0882  -0.9617  -0.9617  -0.9617   3.5708
     3.5708   3.5709   3.6350   3.6350   3.6350   6.5050   6.8101   6.8101

     highest occupied level (ev):     6.8101

!    total energy              =     -62.17632969 Ry
     Harris-Foulkes estimate   =     -62.17632969 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01388756   -0.01388337   -0.01388749
     atom    2 type  1   force =    -0.01389216   -0.01388812   -0.01387820
     atom    3 type  1   force =    -0.01387525   -0.01388405   -0.01388858
     atom    4 type  1   force =    -0.01387917   -0.01387841   -0.01388017
     atom    5 type  1   force =     0.01388193    0.01387696    0.01388231
     atom    6 type  1   force =     0.01388421    0.01387689    0.01388189
     atom    7 type  1   force =     0.01387329    0.01388568    0.01388872
     atom    8 type  1   force =     0.01389471    0.01389442    0.01388153

     Total force =     0.068015     Total SCF correction =     0.000035

     Entering Dynamics:    iteration =    57
                           time      =   0.0552 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123082171  -0.123084719  -0.123082356
Si       0.376916860   0.376916946  -0.123081186
Si       0.376921835  -0.123078829   0.376916809
Si      -0.123082613   0.376920506   0.376920688
Si       0.123078083   0.123081255   0.123083267
Si       0.623080691   0.623079065   0.123080949
Si       0.623082236   0.123082566   0.623082626
Si       0.123085079   0.623083210   0.623079201


     kinetic energy (Ekin) =     0.00054086 Ry
     temperature           =     8.13279814 K 
     Ekin + Etot (const)   =   -62.17578883 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       17.3 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.37E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       17.3 secs

     total energy              =     -62.17608126 Ry
     Harris-Foulkes estimate   =     -62.17608128 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.87E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       17.3 secs

     total energy              =     -62.17608126 Ry
     Harris-Foulkes estimate   =     -62.17608129 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.87E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       17.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2232  -1.0909  -1.0909  -1.0909  -0.9593  -0.9593  -0.9593   3.5697
     3.5697   3.5697   3.6362   3.6362   3.6363   6.4972   6.8141   6.8141

     highest occupied level (ev):     6.8141

!    total energy              =     -62.17608127 Ry
     Harris-Foulkes estimate   =     -62.17608127 Ry
     estimated scf accuracy    <          6.4E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01444398   -0.01445116   -0.01444986
     atom    2 type  1   force =    -0.01445299   -0.01445206   -0.01444465
     atom    3 type  1   force =    -0.01443973   -0.01443868   -0.01444831
     atom    4 type  1   force =    -0.01444591   -0.01444063   -0.01443980
     atom    5 type  1   force =     0.01443437    0.01444087    0.01444275
     atom    6 type  1   force =     0.01444494    0.01444306    0.01444544
     atom    7 type  1   force =     0.01444954    0.01444589    0.01445279
     atom    8 type  1   force =     0.01445375    0.01445270    0.01444164

     Total force =     0.070769     Total SCF correction =     0.000028

     Entering Dynamics:    iteration =    58
                           time      =   0.0561 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123032530  -0.123035263  -0.123032745
Si       0.376966313   0.376966401  -0.123031557
Si       0.376971604  -0.123029031   0.376966255
Si      -0.123033041   0.376970229   0.376970437
Si       0.123028258   0.123031523   0.123033696
Si       0.623031052   0.623029381   0.123031280
Si       0.623032634   0.123032980   0.623033151
Si       0.123035710   0.623033780   0.623029481


     kinetic energy (Ekin) =     0.00029319 Ry
     temperature           =     4.40863979 K 
     Ekin + Etot (const)   =   -62.17578809 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       17.8 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.21E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       17.8 secs

     total energy              =     -62.17590382 Ry
     Harris-Foulkes estimate   =     -62.17590383 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.39E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       17.9 secs

     total energy              =     -62.17590382 Ry
     Harris-Foulkes estimate   =     -62.17590384 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.39E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       17.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2233  -1.0928  -1.0928  -1.0928  -0.9577  -0.9577  -0.9577   3.5690
     3.5690   3.5690   3.6371   3.6371   3.6371   6.4918   6.8169   6.8169

     highest occupied level (ev):     6.8169

!    total energy              =     -62.17590383 Ry
     Harris-Foulkes estimate   =     -62.17590383 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01483150   -0.01484101   -0.01483841
     atom    2 type  1   force =    -0.01484331   -0.01483900   -0.01483208
     atom    3 type  1   force =    -0.01482810   -0.01482843   -0.01484188
     atom    4 type  1   force =    -0.01483775   -0.01483183   -0.01482850
     atom    5 type  1   force =     0.01482349    0.01483472    0.01483414
     atom    6 type  1   force =     0.01483483    0.01483244    0.01483258
     atom    7 type  1   force =     0.01483850    0.01483479    0.01484376
     atom    8 type  1   force =     0.01484385    0.01483834    0.01483039

     Total force =     0.072677     Total SCF correction =     0.000011

     Entering Dynamics:    iteration =    59
                           time      =   0.0571 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123005655  -0.123008587  -0.123005909
Si       0.376992982   0.376993079  -0.123004694
Si       0.376998613  -0.123001993   0.376992919
Si      -0.123006244   0.376997186   0.376997425
Si       0.123001187   0.123004561   0.123006895
Si       0.623004183   0.623002464   0.123004379
Si       0.623005808   0.123006163   0.623006461
Si       0.123009126   0.623007127   0.623002524


     kinetic energy (Ekin) =     0.00011628 Ry
     temperature           =     1.74843275 K 
     Ekin + Etot (const)   =   -62.17578755 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       18.3 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.29E-12,  avg # of iterations =  7.0

     total cpu time spent up to now is       18.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2234  -1.0939  -1.0939  -1.0939  -0.9568  -0.9568  -0.9568   3.5686
     3.5686   3.5686   3.6376   3.6376   3.6376   6.4889   6.8184   6.8184

     highest occupied level (ev):     6.8184

!    total energy              =     -62.17580586 Ry
     Harris-Foulkes estimate   =     -62.17580586 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01503835   -0.01505282   -0.01505270
     atom    2 type  1   force =    -0.01505997   -0.01505256   -0.01504769
     atom    3 type  1   force =    -0.01504624   -0.01503951   -0.01504975
     atom    4 type  1   force =    -0.01504038   -0.01503992   -0.01503507
     atom    5 type  1   force =     0.01503540    0.01504025    0.01504743
     atom    6 type  1   force =     0.01504372    0.01504459    0.01504030
     atom    7 type  1   force =     0.01504688    0.01504110    0.01505611
     atom    8 type  1   force =     0.01505895    0.01505886    0.01504136

     Total force =     0.073711     Total SCF correction =     0.000072

     Entering Dynamics:    iteration =    60
                           time      =   0.0581 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123001862  -0.123005016  -0.123002179
Si       0.376996535   0.376996652  -0.123000929
Si       0.377002526  -0.122998039   0.376996483
Si      -0.123002533   0.377001058   0.377001335
Si       0.122997194   0.123000686   0.123003190
Si       0.623000406   0.622998639   0.123000564
Si       0.623002078   0.123002434   0.623002881
Si       0.123005656   0.623003588   0.622998655


     kinetic energy (Ekin) =     0.00001861 Ry
     temperature           =     0.27979375 K 
     Ekin + Etot (const)   =   -62.17578725 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       18.8 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.84E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       18.8 secs

     total energy              =     -62.17579207 Ry
     Harris-Foulkes estimate   =     -62.17579210 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       18.9 secs

     total energy              =     -62.17579207 Ry
     Harris-Foulkes estimate   =     -62.17579212 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       18.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2234  -1.0940  -1.0940  -1.0940  -0.9567  -0.9567  -0.9566   3.5685
     3.5685   3.5685   3.6376   3.6376   3.6376   6.4885   6.8186   6.8186

     highest occupied level (ev):     6.8186

!    total energy              =     -62.17579209 Ry
     Harris-Foulkes estimate   =     -62.17579209 Ry
     estimated scf accuracy    <          3.9E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01507150   -0.01508381   -0.01507892
     atom    2 type  1   force =    -0.01508552   -0.01508056   -0.01507468
     atom    3 type  1   force =    -0.01507002   -0.01506816   -0.01508308
     atom    4 type  1   force =    -0.01507518   -0.01506991   -0.01506620
     atom    5 type  1   force =     0.01506563    0.01507482    0.01507520
     atom    6 type  1   force =     0.01507212    0.01507064    0.01507104
     atom    7 type  1   force =     0.01507582    0.01507472    0.01508512
     atom    8 type  1   force =     0.01508866    0.01508225    0.01507152

     Total force =     0.073855     Total SCF correction =     0.000016

     Entering Dynamics:    iteration =    61
                           time      =   0.0590 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123021204  -0.123024599  -0.123021595
Si       0.376976933   0.376977077  -0.123020303
Si       0.376983309  -0.123017215   0.376976895
Si      -0.123021961   0.376981798   0.376982119
Si       0.123016326   0.123019949   0.123022626
Si       0.623019763   0.623017946   0.123019881
Si       0.623021489   0.123021844   0.623022456
Si       0.123025346   0.623023199   0.623017920


     kinetic energy (Ekin) =     0.00000488 Ry
     temperature           =     0.07335580 K 
     Ekin + Etot (const)   =   -62.17578721 Ry

     Linear momentum :   -0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       19.4 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.11E-09,  avg # of iterations =  6.0

     total cpu time spent up to now is       19.4 secs

     total energy              =     -62.17586278 Ry
     Harris-Foulkes estimate   =     -62.17586334 Ry
     estimated scf accuracy    <       0.00000077 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.40E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is       19.4 secs

     total energy              =     -62.17586281 Ry
     Harris-Foulkes estimate   =     -62.17586365 Ry
     estimated scf accuracy    <       0.00000235 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.40E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is       19.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2234  -1.0933  -1.0933  -1.0932  -0.9573  -0.9573  -0.9573   3.5688
     3.5688   3.5688   3.6373   3.6373   3.6373   6.4906   6.8175   6.8175

     highest occupied level (ev):     6.8175

!    total energy              =     -62.17586318 Ry
     Harris-Foulkes estimate   =     -62.17586318 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01492110   -0.01493300   -0.01492708
     atom    2 type  1   force =    -0.01492936   -0.01493216   -0.01492255
     atom    3 type  1   force =    -0.01491992   -0.01491291   -0.01492947
     atom    4 type  1   force =    -0.01492142   -0.01491371   -0.01491343
     atom    5 type  1   force =     0.01490790    0.01492317    0.01492492
     atom    6 type  1   force =     0.01492154    0.01491650    0.01491531
     atom    7 type  1   force =     0.01492526    0.01491910    0.01493581
     atom    8 type  1   force =     0.01493711    0.01493302    0.01491650

     Total force =     0.073108     Total SCF correction =     0.000047

     Entering Dynamics:    iteration =    62
                           time      =   0.0600 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123063448  -0.123067102  -0.123063922
Si       0.376934415   0.376934582  -0.123062582
Si       0.376941190  -0.123059281   0.376934392
Si      -0.123064293   0.376939647   0.376940012
Si       0.123058341   0.123062119   0.123064970
Si       0.623062024   0.623060150   0.123062093
Si       0.623063809   0.123064154   0.623064956
Si       0.123067964   0.623065732   0.623060081


     kinetic energy (Ekin) =     0.00007575 Ry
     temperature           =     1.13904939 K 
     Ekin + Etot (const)   =   -62.17578743 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       19.9 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.16E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       19.9 secs

     total energy              =     -62.17601567 Ry
     Harris-Foulkes estimate   =     -62.17601572 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.37E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       20.0 secs

     total energy              =     -62.17601567 Ry
     Harris-Foulkes estimate   =     -62.17601574 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.37E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       20.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2233  -1.0917  -1.0917  -1.0916  -0.9587  -0.9587  -0.9587   3.5694
     3.5695   3.5695   3.6366   3.6366   3.6366   6.4952   6.8151   6.8152

     highest occupied level (ev):     6.8152

!    total energy              =     -62.17601570 Ry
     Harris-Foulkes estimate   =     -62.17601570 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01458504   -0.01460417   -0.01459151
     atom    2 type  1   force =    -0.01460238   -0.01459567   -0.01459075
     atom    3 type  1   force =    -0.01459381   -0.01458376   -0.01459444
     atom    4 type  1   force =    -0.01458136   -0.01457912   -0.01458668
     atom    5 type  1   force =     0.01457657    0.01459228    0.01459117
     atom    6 type  1   force =     0.01458813    0.01458323    0.01458484
     atom    7 type  1   force =     0.01459610    0.01459034    0.01460153
     atom    8 type  1   force =     0.01460179    0.01459688    0.01458585

     Total force =     0.071480     Total SCF correction =     0.000069

     Entering Dynamics:    iteration =    63
                           time      =   0.0610 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123128080  -0.123132022  -0.123128647
Si       0.376869483   0.376869683  -0.123127256
Si       0.376876670  -0.123123732   0.376869486
Si      -0.123129007   0.376875117   0.376875515
Si       0.123122730   0.123126687   0.123129710
Si       0.623126677   0.623124738   0.123126692
Si       0.623128533   0.123128859   0.623129869
Si       0.123132995   0.623130670   0.623124630


     kinetic energy (Ekin) =     0.00022781 Ry
     temperature           =     3.42560273 K 
     Ekin + Etot (const)   =   -62.17578789 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       20.4 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.19E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       20.4 secs

     total energy              =     -62.17624225 Ry
     Harris-Foulkes estimate   =     -62.17624237 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.38E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       20.5 secs

     total energy              =     -62.17624225 Ry
     Harris-Foulkes estimate   =     -62.17624244 Ry
     estimated scf accuracy    <       0.00000055 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.38E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       20.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2231  -1.0892  -1.0892  -1.0892  -0.9609  -0.9609  -0.9609   3.5704
     3.5704   3.5705   3.6354   3.6355   3.6355   6.5023   6.8115   6.8115

     highest occupied level (ev):     6.8115

!    total energy              =     -62.17624233 Ry
     Harris-Foulkes estimate   =     -62.17624233 Ry
     estimated scf accuracy    <          2.8E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01407800   -0.01409641   -0.01408449
     atom    2 type  1   force =    -0.01409920   -0.01408867   -0.01408382
     atom    3 type  1   force =    -0.01407835   -0.01407177   -0.01408895
     atom    4 type  1   force =    -0.01407909   -0.01407717   -0.01407725
     atom    5 type  1   force =     0.01406115    0.01408275    0.01408316
     atom    6 type  1   force =     0.01408952    0.01407441    0.01407586
     atom    7 type  1   force =     0.01409214    0.01408256    0.01409991
     atom    8 type  1   force =     0.01409183    0.01409431    0.01407559

     Total force =     0.068995     Total SCF correction =     0.000051

     Entering Dynamics:    iteration =    64
                           time      =   0.0619 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123214321  -0.123218580  -0.123214990
Si       0.376782910   0.376783159  -0.123213549
Si       0.376790541  -0.123209782   0.376782955
Si      -0.123215331   0.376788980   0.376789410
Si       0.123208702   0.123212871   0.123216068
Si       0.623212956   0.623210929   0.123212897
Si       0.623214888   0.123215180   0.623216424
Si       0.123219656   0.623217242   0.623210785


     kinetic energy (Ekin) =     0.00045377 Ry
     temperature           =     6.82322943 K 
     Ekin + Etot (const)   =   -62.17578857 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       21.0 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.99E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       21.0 secs

     total energy              =     -62.17653217 Ry
     Harris-Foulkes estimate   =     -62.17653225 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.70E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       21.0 secs

     total energy              =     -62.17653217 Ry
     Harris-Foulkes estimate   =     -62.17653230 Ry
     estimated scf accuracy    <       0.00000036 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.70E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       21.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2229  -1.0859  -1.0859  -1.0859  -0.9638  -0.9637  -0.9637   3.5718
     3.5718   3.5718   3.6340   3.6340   3.6340   6.5117   6.8067   6.8067

     highest occupied level (ev):     6.8067

!    total energy              =     -62.17653223 Ry
     Harris-Foulkes estimate   =     -62.17653223 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01339928   -0.01342052   -0.01341224
     atom    2 type  1   force =    -0.01342407   -0.01341794   -0.01340629
     atom    3 type  1   force =    -0.01340552   -0.01339668   -0.01341830
     atom    4 type  1   force =    -0.01340714   -0.01340170   -0.01340096
     atom    5 type  1   force =     0.01339097    0.01341276    0.01341018
     atom    6 type  1   force =     0.01340709    0.01340382    0.01340240
     atom    7 type  1   force =     0.01341345    0.01340625    0.01342200
     atom    8 type  1   force =     0.01342450    0.01341400    0.01340322

     Total force =     0.065692     Total SCF correction =     0.000036

     Entering Dynamics:    iteration =    65
                           time      =   0.0629 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123321128  -0.123325737  -0.123321921
Si       0.376675731   0.376676040  -0.123320420
Si       0.376683835  -0.123316396   0.376675828
Si      -0.123322235   0.376682272   0.376682736
Si       0.123315228   0.123319643   0.123323009
Si       0.623319815   0.623317695   0.123319673
Si       0.623321832   0.123322079   0.623323582
Si       0.123326923   0.623324404   0.623317513


     kinetic energy (Ekin) =     0.00074280 Ry
     temperature           =    11.16934151 K 
     Ekin + Etot (const)   =   -62.17578943 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       21.5 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.27E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       21.6 secs

     total energy              =     -62.17687155 Ry
     Harris-Foulkes estimate   =     -62.17687159 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       21.6 secs

     total energy              =     -62.17687155 Ry
     Harris-Foulkes estimate   =     -62.17687161 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       21.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2227  -1.0819  -1.0819  -1.0819  -0.9673  -0.9673  -0.9673   3.5734
     3.5735   3.5735   3.6321   3.6321   3.6321   6.5233   6.8007   6.8007

     highest occupied level (ev):     6.8007

!    total energy              =     -62.17687158 Ry
     Harris-Foulkes estimate   =     -62.17687158 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01258078   -0.01258550   -0.01258215
     atom    2 type  1   force =    -0.01258653   -0.01258185   -0.01257464
     atom    3 type  1   force =    -0.01255858   -0.01256870   -0.01258714
     atom    4 type  1   force =    -0.01258391   -0.01257353   -0.01256574
     atom    5 type  1   force =     0.01257071    0.01257733    0.01257941
     atom    6 type  1   force =     0.01256784    0.01256921    0.01257247
     atom    7 type  1   force =     0.01257224    0.01257896    0.01258788
     atom    8 type  1   force =     0.01259901    0.01258409    0.01256991

     Total force =     0.061617     Total SCF correction =     0.000046

     Entering Dynamics:    iteration =    66
                           time      =   0.0639 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123447247  -0.123452212  -0.123448164
Si       0.376549233   0.376549608  -0.123446592
Si       0.376557852  -0.123442302   0.376549380
Si      -0.123448454   0.376556264   0.376556774
Si       0.123441050   0.123445720   0.123449259
Si       0.623445964   0.623443754   0.123445748
Si       0.623448073   0.123448286   0.623450061
Si       0.123453528   0.623450882   0.623443534


     kinetic energy (Ekin) =     0.00108114 Ry
     temperature           =    16.25697196 K 
     Ekin + Etot (const)   =   -62.17579044 Ry

     Linear momentum :   -0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       22.1 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.23E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       22.1 secs

     total energy              =     -62.17724426 Ry
     Harris-Foulkes estimate   =     -62.17724434 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       22.2 secs

     total energy              =     -62.17724427 Ry
     Harris-Foulkes estimate   =     -62.17724438 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       22.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2225  -1.0772  -1.0772  -1.0772  -0.9715  -0.9715  -0.9715   3.5754
     3.5754   3.5755   3.6299   3.6299   3.6299   6.5371   6.7936   6.7936

     highest occupied level (ev):     6.7936

!    total energy              =     -62.17724432 Ry
     Harris-Foulkes estimate   =     -62.17724432 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01159326   -0.01161000   -0.01160651
     atom    2 type  1   force =    -0.01161959   -0.01160667   -0.01159855
     atom    3 type  1   force =    -0.01159058   -0.01159088   -0.01161136
     atom    4 type  1   force =    -0.01159786   -0.01159356   -0.01158494
     atom    5 type  1   force =     0.01158422    0.01160335    0.01160470
     atom    6 type  1   force =     0.01159493    0.01159041    0.01159338
     atom    7 type  1   force =     0.01160476    0.01159941    0.01160974
     atom    8 type  1   force =     0.01161737    0.01160793    0.01159354

     Total force =     0.056830     Total SCF correction =     0.000052

     Entering Dynamics:    iteration =    67
                           time      =   0.0648 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123591160  -0.123596507  -0.123592223
Si       0.376404899   0.376405360  -0.123590567
Si       0.376414079  -0.123585999   0.376405109
Si      -0.123592475   0.376412461   0.376413030
Si       0.123584653   0.123589608   0.123593322
Si       0.623589911   0.623587603   0.123589617
Si       0.623592127   0.123592297   0.623594360
Si       0.123597966   0.623595177   0.623587351


     kinetic energy (Ekin) =     0.00145279 Ry
     temperature           =    21.84538712 K 
     Ekin + Etot (const)   =   -62.17579153 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       22.8 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.06E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       22.8 secs

     total energy              =     -62.17763290 Ry
     Harris-Foulkes estimate   =     -62.17763297 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.97E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       22.8 secs

     total energy              =     -62.17763291 Ry
     Harris-Foulkes estimate   =     -62.17763301 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.97E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       22.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2223  -1.0719  -1.0719  -1.0719  -0.9763  -0.9763  -0.9763   3.5778
     3.5778   3.5778   3.6274   3.6274   3.6274   6.5528   6.7856   6.7856

     highest occupied level (ev):     6.7856

!    total energy              =     -62.17763295 Ry
     Harris-Foulkes estimate   =     -62.17763295 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.01049901   -0.01050535   -0.01049944
     atom    2 type  1   force =    -0.01049745   -0.01049640   -0.01048701
     atom    3 type  1   force =    -0.01046920   -0.01047864   -0.01050002
     atom    4 type  1   force =    -0.01050135   -0.01048640   -0.01048046
     atom    5 type  1   force =     0.01046331    0.01049126    0.01049165
     atom    6 type  1   force =     0.01049570    0.01048306    0.01048771
     atom    7 type  1   force =     0.01050863    0.01049498    0.01050479
     atom    8 type  1   force =     0.01049937    0.01049750    0.01048278

     Total force =     0.051399     Total SCF correction =     0.000062

     Entering Dynamics:    iteration =    68
                           time      =   0.0658 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123751189  -0.123756928  -0.123752397
Si       0.376244453   0.376245002  -0.123750639
Si       0.376254236  -0.123745781   0.376244721
Si      -0.123752615   0.376252562   0.376253199
Si       0.123744316   0.123749599   0.123753488
Si       0.623749969   0.623747543   0.123749585
Si       0.623752311   0.123752418   0.623754784
Si       0.123758519   0.623755585   0.623747259


     kinetic energy (Ekin) =     0.00184029 Ry
     temperature           =    27.67224952 K 
     Ekin + Etot (const)   =   -62.17579266 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       23.5 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.68E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       23.5 secs

     total energy              =     -62.17801933 Ry
     Harris-Foulkes estimate   =     -62.17801943 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.55E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       23.6 secs

     total energy              =     -62.17801934 Ry
     Harris-Foulkes estimate   =     -62.17801949 Ry
     estimated scf accuracy    <       0.00000042 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.55E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       23.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2220  -1.0660  -1.0660  -1.0660  -0.9816  -0.9816  -0.9816   3.5804
     3.5804   3.5804   3.6246   3.6246   3.6246   6.5703   6.7767   6.7767

     highest occupied level (ev):     6.7767

!    total energy              =     -62.17801940 Ry
     Harris-Foulkes estimate   =     -62.17801940 Ry
     estimated scf accuracy    <          6.2E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00927586   -0.00927914   -0.00927299
     atom    2 type  1   force =    -0.00927234   -0.00927532   -0.00926316
     atom    3 type  1   force =    -0.00923827   -0.00925405   -0.00927915
     atom    4 type  1   force =    -0.00928246   -0.00926026   -0.00925384
     atom    5 type  1   force =     0.00926151    0.00926818    0.00927231
     atom    6 type  1   force =     0.00924927    0.00925559    0.00925778
     atom    7 type  1   force =     0.00925762    0.00926953    0.00928325
     atom    8 type  1   force =     0.00930051    0.00927548    0.00925580

     Total force =     0.045400     Total SCF correction =     0.000086

     Entering Dynamics:    iteration =    69
                           time      =   0.0668 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123925456  -0.123931592  -0.123926806
Si       0.376069774   0.376070406  -0.123924929
Si       0.376080212  -0.123919766   0.376070091
Si      -0.123927003   0.376078449   0.376079163
Si       0.123918196   0.123923817   0.123927887
Si       0.623924223   0.623921690   0.123923763
Si       0.623926705   0.123926767   0.623929457
Si       0.123933349   0.623930231   0.623921374


     kinetic energy (Ekin) =     0.00222564 Ry
     temperature           =    33.46664940 K 
     Ekin + Etot (const)   =   -62.17579376 Ry

     Linear momentum :   -0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       24.1 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.89E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       24.1 secs

     total energy              =     -62.17838574 Ry
     Harris-Foulkes estimate   =     -62.17838598 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-09,  avg # of iterations =  6.0

     total cpu time spent up to now is       24.2 secs

     total energy              =     -62.17838576 Ry
     Harris-Foulkes estimate   =     -62.17838611 Ry
     estimated scf accuracy    <       0.00000096 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is       24.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2218  -1.0598  -1.0597  -1.0597  -0.9874  -0.9874  -0.9874   3.5832
     3.5832   3.5833   3.6215   3.6215   3.6215   6.5894   6.7669   6.7669

     highest occupied level (ev):     6.7669

!    total energy              =     -62.17838591 Ry
     Harris-Foulkes estimate   =     -62.17838591 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00794075   -0.00795856   -0.00794451
     atom    2 type  1   force =    -0.00795895   -0.00795384   -0.00794333
     atom    3 type  1   force =    -0.00793078   -0.00792703   -0.00795086
     atom    4 type  1   force =    -0.00794461   -0.00793467   -0.00793498
     atom    5 type  1   force =     0.00792653    0.00794786    0.00794792
     atom    6 type  1   force =     0.00793425    0.00793189    0.00793419
     atom    7 type  1   force =     0.00794999    0.00794409    0.00795858
     atom    8 type  1   force =     0.00796432    0.00795025    0.00793298

     Total force =     0.038915     Total SCF correction =     0.000031

     Entering Dynamics:    iteration =    70
                           time      =   0.0677 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124111912  -0.124118472  -0.124113408
Si       0.375882878   0.375883601  -0.124111412
Si       0.375894016  -0.124105920   0.375883256
Si      -0.124113585   0.375892156   0.375892948
Si       0.124104242   0.124110234   0.124114486
Si       0.624110656   0.624108012   0.124110119
Si       0.624113302   0.124113309   0.624116346
Si       0.124120403   0.624117080   0.624107665


     kinetic energy (Ekin) =     0.00259111 Ry
     temperature           =    38.96229898 K 
     Ekin + Etot (const)   =   -62.17579480 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       24.8 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.24E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       24.8 secs

     total energy              =     -62.17871580 Ry
     Harris-Foulkes estimate   =     -62.17871588 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.40E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       24.9 secs

     total energy              =     -62.17871581 Ry
     Harris-Foulkes estimate   =     -62.17871592 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.40E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       24.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2216  -1.0531  -1.0531  -1.0531  -0.9936  -0.9936  -0.9935   3.5864
     3.5864   3.5864   3.6182   3.6182   3.6182   6.6098   6.7566   6.7566

     highest occupied level (ev):     6.7566

!    total energy              =     -62.17871585 Ry
     Harris-Foulkes estimate   =     -62.17871585 Ry
     estimated scf accuracy    <          7.5E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00655091   -0.00655682   -0.00654471
     atom    2 type  1   force =    -0.00654035   -0.00654571   -0.00653253
     atom    3 type  1   force =    -0.00650634   -0.00651930   -0.00654619
     atom    4 type  1   force =    -0.00655402   -0.00652998   -0.00652875
     atom    5 type  1   force =     0.00649839    0.00653857    0.00654233
     atom    6 type  1   force =     0.00654917    0.00652473    0.00652774
     atom    7 type  1   force =     0.00656107    0.00654390    0.00655780
     atom    8 type  1   force =     0.00654300    0.00654462    0.00652432

     Total force =     0.032029     Total SCF correction =     0.000086

     Entering Dynamics:    iteration =    71
                           time      =   0.0687 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124308422  -0.124315416  -0.124310057
Si       0.375685943   0.375686749  -0.124307922
Si       0.375697832  -0.124302080   0.375686373
Si      -0.124310228   0.375695841   0.375696712
Si       0.124300262   0.124306687   0.124311127
Si       0.624307142   0.624304349   0.124306495
Si       0.624309970   0.124309896   0.624313301
Si       0.124317500   0.624313974   0.624303971


     kinetic energy (Ekin) =     0.00292015 Ry
     temperature           =    43.90996877 K 
     Ekin + Etot (const)   =   -62.17579570 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       25.5 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.24E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       25.6 secs

     total energy              =     -62.17899436 Ry
     Harris-Foulkes estimate   =     -62.17899459 Ry
     estimated scf accuracy    <       0.00000033 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is       25.6 secs

     total energy              =     -62.17899437 Ry
     Harris-Foulkes estimate   =     -62.17899470 Ry
     estimated scf accuracy    <       0.00000090 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       25.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2215  -1.0462  -1.0462  -1.0462  -1.0001  -1.0001  -1.0001   3.5897
     3.5898   3.5898   3.6147   3.6147   3.6147   6.6314   6.7457   6.7457

     highest occupied level (ev):     6.7457

!    total energy              =     -62.17899452 Ry
     Harris-Foulkes estimate   =     -62.17899452 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00507437   -0.00508645   -0.00507537
     atom    2 type  1   force =    -0.00507979   -0.00507725   -0.00506427
     atom    3 type  1   force =    -0.00504511   -0.00505372   -0.00508185
     atom    4 type  1   force =    -0.00507651   -0.00505797   -0.00505412
     atom    5 type  1   force =     0.00505538    0.00507008    0.00507375
     atom    6 type  1   force =     0.00505389    0.00505567    0.00505937
     atom    7 type  1   force =     0.00506468    0.00507030    0.00508460
     atom    8 type  1   force =     0.00510183    0.00507934    0.00505789

     Total force =     0.024833     Total SCF correction =     0.000060

     Entering Dynamics:    iteration =    72
                           time      =   0.0697 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124512722  -0.124520167  -0.124514496
Si       0.375481212   0.375482104  -0.124512206
Si       0.375493905  -0.124505997   0.375481690
Si      -0.124514663   0.375491762   0.375492718
Si       0.124504043   0.124510923   0.124515556
Si       0.624511385   0.624508446   0.124510637
Si       0.624514412   0.124514266   0.624518060
Si       0.124522428   0.624518665   0.624508041


     kinetic energy (Ekin) =     0.00319806 Ry
     temperature           =    48.08894324 K 
     Ekin + Etot (const)   =   -62.17579645 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       26.3 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.22E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       26.3 secs

     total energy              =     -62.17920961 Ry
     Harris-Foulkes estimate   =     -62.17920980 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.35E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       26.4 secs

     total energy              =     -62.17920962 Ry
     Harris-Foulkes estimate   =     -62.17920990 Ry
     estimated scf accuracy    <       0.00000074 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.35E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       26.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2213  -1.0392  -1.0392  -1.0392  -1.0068  -1.0068  -1.0068   3.5933
     3.5933   3.5933   3.6110   3.6110   3.6110   6.6538   6.7343   6.7343

     highest occupied level (ev):     6.7343

!    total energy              =     -62.17920974 Ry
     Harris-Foulkes estimate   =     -62.17920974 Ry
     estimated scf accuracy    <          8.7E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00355568   -0.00357392   -0.00356232
     atom    2 type  1   force =    -0.00357048   -0.00356513   -0.00354871
     atom    3 type  1   force =    -0.00353344   -0.00353711   -0.00356969
     atom    4 type  1   force =    -0.00355955   -0.00354331   -0.00353902
     atom    5 type  1   force =     0.00353245    0.00355579    0.00355904
     atom    6 type  1   force =     0.00354436    0.00354350    0.00354781
     atom    7 type  1   force =     0.00356080    0.00355509    0.00356878
     atom    8 type  1   force =     0.00358154    0.00356510    0.00354412

     Total force =     0.017415     Total SCF correction =     0.000029

     Entering Dynamics:    iteration =    73
                           time      =   0.0706 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124722479  -0.124730405  -0.124724402
Si       0.375270999   0.375271986  -0.124721936
Si       0.375284554  -0.124715344   0.375271528
Si      -0.124724561   0.375282243   0.375283292
Si       0.124713246   0.124720616   0.124725448
Si       0.624721069   0.624717982   0.124720224
Si       0.624724319   0.124724092   0.624728297
Si       0.124732854   0.624728828   0.624717550


     kinetic energy (Ekin) =     0.00341273 Ry
     temperature           =    51.31685321 K 
     Ekin + Etot (const)   =   -62.17579701 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       27.1 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.04E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       27.2 secs

     total energy              =     -62.17935239 Ry
     Harris-Foulkes estimate   =     -62.17935242 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       27.2 secs

     total energy              =     -62.17935239 Ry
     Harris-Foulkes estimate   =     -62.17935244 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       27.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2212  -1.0321  -1.0321  -1.0321  -1.0138  -1.0137  -1.0137   3.5971
     3.5971   3.5971   3.6072   3.6072   3.6072   6.6769   6.7227   6.7227

     highest occupied level (ev):     6.7227

!    total energy              =     -62.17935241 Ry
     Harris-Foulkes estimate   =     -62.17935241 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00200288   -0.00203199   -0.00202060
     atom    2 type  1   force =    -0.00204450   -0.00202483   -0.00200731
     atom    3 type  1   force =    -0.00200228   -0.00199548   -0.00202966
     atom    4 type  1   force =    -0.00200648   -0.00200353   -0.00199857
     atom    5 type  1   force =     0.00198038    0.00201451    0.00202091
     atom    6 type  1   force =     0.00201400    0.00200136    0.00200505
     atom    7 type  1   force =     0.00203082    0.00201365    0.00202946
     atom    8 type  1   force =     0.00203094    0.00202632    0.00200072

     Total force =     0.009867     Total SCF correction =     0.000047

     Entering Dynamics:    iteration =    74
                           time      =   0.0716 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124935311  -0.124943761  -0.124937411
Si       0.375057649   0.375058761  -0.124934748
Si       0.375072130  -0.124927753   0.375058250
Si      -0.124937540   0.375069650   0.375070798
Si       0.124925488   0.124933402   0.124938441
Si       0.624933844   0.624930590   0.124932890
Si       0.624937344   0.124937009   0.624941649
Si       0.124946397   0.624942102   0.624930131


     kinetic energy (Ekin) =     0.00355506 Ry
     temperature           =    53.45702463 K 
     Ekin + Etot (const)   =   -62.17579735 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       27.8 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.64E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       27.9 secs

     total energy              =     -62.17941676 Ry
     Harris-Foulkes estimate   =     -62.17941684 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.57E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       27.9 secs

     total energy              =     -62.17941677 Ry
     Harris-Foulkes estimate   =     -62.17941688 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.57E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       27.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2212  -1.0250  -1.0250  -1.0249  -1.0208  -1.0208  -1.0207   3.6009
     3.6009   3.6009   3.6033   3.6033   3.6033   6.7004   6.7110   6.7110

     highest occupied level (ev):     6.7110

!    total energy              =     -62.17941682 Ry
     Harris-Foulkes estimate   =     -62.17941682 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00046804   -0.00048335   -0.00047104
     atom    2 type  1   force =    -0.00048208   -0.00047655   -0.00045693
     atom    3 type  1   force =    -0.00043845   -0.00044468   -0.00048260
     atom    4 type  1   force =    -0.00047008   -0.00045390   -0.00044788
     atom    5 type  1   force =     0.00043400    0.00046441    0.00047253
     atom    6 type  1   force =     0.00045939    0.00045032    0.00045679
     atom    7 type  1   force =     0.00047536    0.00046551    0.00047903
     atom    8 type  1   force =     0.00048990    0.00047822    0.00045009

     Total force =     0.002277     Total SCF correction =     0.000049

     Entering Dynamics:    iteration =    75
                           time      =   0.0726 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125148861  -0.125157859  -0.125151142
Si       0.374843558   0.374844804  -0.125148261
Si       0.374859032  -0.125140845   0.374844231
Si      -0.125151239   0.374856360   0.374857616
Si       0.125138396   0.125146901   0.125152160
Si       0.625147324   0.625143890   0.125146256
Si       0.625151098   0.125150641   0.625155737
Si       0.125160692   0.625156109   0.625143402


     kinetic energy (Ekin) =     0.00361934 Ry
     temperature           =    54.42366122 K 
     Ekin + Etot (const)   =   -62.17579747 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       28.5 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.26E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       28.6 secs

     total energy              =     -62.17940077 Ry
     Harris-Foulkes estimate   =     -62.17940083 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       28.7 secs

     total energy              =     -62.17940077 Ry
     Harris-Foulkes estimate   =     -62.17940086 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       28.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2212  -1.0278  -1.0278  -1.0278  -1.0180  -1.0180  -1.0180   3.5993
     3.5993   3.5994   3.6049   3.6049   3.6049   6.6992   6.6992   6.7239

     highest occupied level (ev):     6.7239

!    total energy              =     -62.17940081 Ry
     Harris-Foulkes estimate   =     -62.17940081 Ry
     estimated scf accuracy    <          7.0E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00108170    0.00105511    0.00106937
     atom    2 type  1   force =     0.00104761    0.00106316    0.00108465
     atom    3 type  1   force =     0.00109305    0.00109721    0.00105724
     atom    4 type  1   force =     0.00108060    0.00108772    0.00109199
     atom    5 type  1   force =    -0.00110204   -0.00107586   -0.00106668
     atom    6 type  1   force =    -0.00108785   -0.00109230   -0.00108333
     atom    7 type  1   force =    -0.00107024   -0.00107347   -0.00106199
     atom    8 type  1   force =    -0.00104283   -0.00106156   -0.00109125

     Total force =     0.005271     Total SCF correction =     0.000033

     Entering Dynamics:    iteration =    76
                           time      =   0.0735 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125360751  -0.125370338  -0.125363232
Si       0.374631076   0.374632478  -0.125360109
Si       0.374647612  -0.125352253   0.374631836
Si      -0.125363281   0.374644740   0.374646111
Si       0.125349613   0.125358748   0.125364242
Si       0.625359134   0.625355512   0.125357959
Si       0.625363209   0.125362625   0.625368194
Si       0.125373386   0.625368487   0.625354999


     kinetic energy (Ekin) =     0.00360344 Ry
     temperature           =    54.18454012 K 
     Ekin + Etot (const)   =   -62.17579737 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       29.3 secs

     per-process dynamical memory:     4.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.29E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       29.3 secs

     total energy              =     -62.17930581 Ry
     Harris-Foulkes estimate   =     -62.17930583 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.51E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       29.4 secs

     total energy              =     -62.17930581 Ry
     Harris-Foulkes estimate   =     -62.17930584 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.51E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       29.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2213  -1.0347  -1.0347  -1.0347  -1.0112  -1.0112  -1.0112   3.5954
     3.5954   3.5954   3.6088   3.6088   3.6089   6.6876   6.6876   6.7473

     highest occupied level (ev):     6.7473

!    total energy              =     -62.17930583 Ry
     Harris-Foulkes estimate   =     -62.17930583 Ry
     estimated scf accuracy    <          6.2E-11 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00259201    0.00256771    0.00258482
     atom    2 type  1   force =     0.00256366    0.00257691    0.00259945
     atom    3 type  1   force =     0.00261275    0.00261297    0.00257058
     atom    4 type  1   force =     0.00259273    0.00260393    0.00260692
     atom    5 type  1   force =    -0.00262178   -0.00259135   -0.00258079
     atom    6 type  1   force =    -0.00259969   -0.00260918   -0.00259750
     atom    7 type  1   force =    -0.00257986   -0.00258649   -0.00257681
     atom    8 type  1   force =    -0.00255981   -0.00257449   -0.00260667

     Total force =     0.012690     Total SCF correction =     0.000005

     Entering Dynamics:    iteration =    77
                           time      =   0.0745 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125568662  -0.125578875  -0.125571354
Si       0.374422528   0.374424109  -0.125567967
Si       0.374440203  -0.125559651   0.374423385
Si      -0.125571342   0.374437116   0.374438607
Si       0.125556806   0.125566618   0.125572362
Si       0.625566954   0.625563130   0.125565676
Si       0.625571361   0.125570639   0.625576697
Si       0.125582152   0.625576913   0.625562594


     kinetic energy (Ekin) =     0.00350878 Ry
     temperature           =    52.76106696 K 
     Ekin + Etot (const)   =   -62.17579705 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       30.0 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.56E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is       30.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2214  -1.0415  -1.0415  -1.0415  -1.0046  -1.0046  -1.0046   3.5915
     3.5915   3.5916   3.6128   3.6128   3.6128   6.6762   6.6762   6.7703

     highest occupied level (ev):     6.7703

!    total energy              =     -62.17913672 Ry
     Harris-Foulkes estimate   =     -62.17913673 Ry
     estimated scf accuracy    <          9.4E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00407427    0.00403913    0.00405686
     atom    2 type  1   force =     0.00402462    0.00404823    0.00407246
     atom    3 type  1   force =     0.00407757    0.00408764    0.00404309
     atom    4 type  1   force =     0.00407604    0.00407786    0.00408066
     atom    5 type  1   force =    -0.00409153   -0.00406468   -0.00405225
     atom    6 type  1   force =    -0.00407888   -0.00408109   -0.00407018
     atom    7 type  1   force =    -0.00405695   -0.00405980   -0.00404816
     atom    8 type  1   force =    -0.00402514   -0.00404729   -0.00408249

     Total force =     0.019906     Total SCF correction =     0.000119

     Entering Dynamics:    iteration =    78
                           time      =   0.0755 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125770319  -0.125781213  -0.125773249
Si       0.374220158   0.374221953  -0.125769574
Si       0.374239053  -0.125760773   0.374221141
Si      -0.125773147   0.374235752   0.374237367
Si       0.125757719   0.125768248   0.125774262
Si       0.625768513   0.625764484   0.125767145
Si       0.625773285   0.125772422   0.625778985
Si       0.125784738   0.625779127   0.625763923


     kinetic energy (Ekin) =     0.00334019 Ry
     temperature           =    50.22603995 K 
     Ekin + Etot (const)   =   -62.17579653 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       30.7 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.97E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       30.7 secs

     total energy              =     -62.17890137 Ry
     Harris-Foulkes estimate   =     -62.17890156 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.42E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       30.7 secs

     total energy              =     -62.17890138 Ry
     Harris-Foulkes estimate   =     -62.17890166 Ry
     estimated scf accuracy    <       0.00000075 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.42E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       30.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2215  -1.0481  -1.0481  -1.0481  -0.9983  -0.9983  -0.9983   3.5877
     3.5878   3.5878   3.6167   3.6167   3.6167   6.6651   6.6651   6.7926

     highest occupied level (ev):     6.7926

!    total energy              =     -62.17890150 Ry
     Harris-Foulkes estimate   =     -62.17890150 Ry
     estimated scf accuracy    <          5.6E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00548098    0.00545545    0.00547372
     atom    2 type  1   force =     0.00544847    0.00546319    0.00548843
     atom    3 type  1   force =     0.00550222    0.00550365    0.00545759
     atom    4 type  1   force =     0.00548456    0.00549489    0.00549788
     atom    5 type  1   force =    -0.00551832   -0.00548031   -0.00546809
     atom    6 type  1   force =    -0.00548676   -0.00549886   -0.00548564
     atom    7 type  1   force =    -0.00546313   -0.00547676   -0.00546588
     atom    8 type  1   force =    -0.00544801   -0.00546124   -0.00549801

     Total force =     0.026843     Total SCF correction =     0.000022

     Entering Dynamics:    iteration =    79
                           time      =   0.0764 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125963564  -0.125975176  -0.125966743
Si       0.374026152   0.374028183  -0.125962757
Si       0.374046348  -0.125953448   0.374027274
Si      -0.125966534   0.374042822   0.374044566
Si       0.125950161   0.125961467   0.125967770
Si       0.625961650   0.625957397   0.125960194
Si       0.625966824   0.125965798   0.625972884
Si       0.125978963   0.625972959   0.625956813


     kinetic energy (Ekin) =     0.00310565 Ry
     temperature           =    46.69927395 K 
     Ekin + Etot (const)   =   -62.17579586 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       31.3 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.46E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       31.3 secs

     total energy              =     -62.17861082 Ry
     Harris-Foulkes estimate   =     -62.17861089 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       31.3 secs

     total energy              =     -62.17861083 Ry
     Harris-Foulkes estimate   =     -62.17861092 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       31.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2217  -1.0544  -1.0544  -1.0544  -0.9924  -0.9924  -0.9924   3.5841
     3.5841   3.5841   3.6205   3.6205   3.6205   6.6545   6.6545   6.8140

     highest occupied level (ev):     6.8140

!    total energy              =     -62.17861087 Ry
     Harris-Foulkes estimate   =     -62.17861087 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00682473    0.00679702    0.00681990
     atom    2 type  1   force =     0.00679311    0.00680671    0.00683558
     atom    3 type  1   force =     0.00685352    0.00685261    0.00680109
     atom    4 type  1   force =     0.00682724    0.00684232    0.00684249
     atom    5 type  1   force =    -0.00686293   -0.00682771   -0.00681164
     atom    6 type  1   force =    -0.00683741   -0.00684725   -0.00683158
     atom    7 type  1   force =    -0.00681076   -0.00681928   -0.00681054
     atom    8 type  1   force =    -0.00678750   -0.00680443   -0.00684530

     Total force =     0.033434     Total SCF correction =     0.000013

     Entering Dynamics:    iteration =    80
                           time      =   0.0774 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126146332  -0.126158707  -0.126149768
Si       0.373842572   0.373844860  -0.126145448
Si       0.373864163  -0.126135605   0.373843846
Si      -0.126149441   0.373860395   0.373862267
Si       0.126132069   0.126144205   0.126150821
Si       0.626144292   0.626139800   0.126142757
Si       0.626149909   0.126148706   0.626156329
Si       0.126162769   0.626156346   0.626139195


     kinetic energy (Ekin) =     0.00281583 Ry
     temperature           =    42.34136363 K 
     Ekin + Etot (const)   =   -62.17579504 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       31.9 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.42E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is       32.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2219  -1.0604  -1.0604  -1.0603  -0.9869  -0.9869  -0.9869   3.5806
     3.5806   3.5807   3.6242   3.6242   3.6242   6.6446   6.6446   6.8343

     highest occupied level (ev):     6.8343

!    total energy              =     -62.17827773 Ry
     Harris-Foulkes estimate   =     -62.17827774 Ry
     estimated scf accuracy    <          6.8E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00808045    0.00805768    0.00808277
     atom    2 type  1   force =     0.00805886    0.00806672    0.00809771
     atom    3 type  1   force =     0.00812235    0.00811490    0.00806062
     atom    4 type  1   force =     0.00808610    0.00810875    0.00810722
     atom    5 type  1   force =    -0.00813673   -0.00808896   -0.00807052
     atom    6 type  1   force =    -0.00809174   -0.00811318   -0.00809379
     atom    7 type  1   force =    -0.00806233   -0.00808078   -0.00807392
     atom    8 type  1   force =    -0.00805698   -0.00806511   -0.00811009

     Total force =     0.039618     Total SCF correction =     0.000097

     Entering Dynamics:    iteration =    81
                           time      =   0.0784 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126316698  -0.126329869  -0.126320387
Si       0.373671362   0.373673920  -0.126315708
Si       0.373694445  -0.126305306   0.373672791
Si      -0.126319936   0.373690414   0.373692413
Si       0.126301487   0.126314528   0.126321485
Si       0.626314514   0.626309750   0.126312896
Si       0.626320618   0.126319211   0.626327381
Si       0.126334208   0.626327353   0.626309129


     kinetic energy (Ekin) =     0.00248362 Ry
     temperature           =    37.34587964 K 
     Ekin + Etot (const)   =   -62.17579411 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       32.7 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.40E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       32.8 secs

     total energy              =     -62.17791652 Ry
     Harris-Foulkes estimate   =     -62.17791667 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.39E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       32.8 secs

     total energy              =     -62.17791654 Ry
     Harris-Foulkes estimate   =     -62.17791675 Ry
     estimated scf accuracy    <       0.00000058 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.39E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       32.8 secs

     total energy              =     -62.17791662 Ry
     Harris-Foulkes estimate   =     -62.17791662 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  4     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.56E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       32.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2221  -1.0659  -1.0659  -1.0659  -0.9819  -0.9819  -0.9819   3.5774
     3.5774   3.5774   3.6276   3.6276   3.6276   6.6353   6.6353   6.8532

     highest occupied level (ev):     6.8532

!    total energy              =     -62.17791663 Ry
     Harris-Foulkes estimate   =     -62.17791663 Ry
     estimated scf accuracy    <          8.6E-10 Ry

     convergence has been achieved in   4 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00925255    0.00922109    0.00924976
     atom    2 type  1   force =     0.00922123    0.00923447    0.00926711
     atom    3 type  1   force =     0.00928941    0.00928556    0.00922764
     atom    4 type  1   force =     0.00925568    0.00927726    0.00927409
     atom    5 type  1   force =    -0.00929551   -0.00925773   -0.00923690
     atom    6 type  1   force =    -0.00927259   -0.00928218   -0.00926132
     atom    7 type  1   force =    -0.00924049   -0.00924643   -0.00923990
     atom    8 type  1   force =    -0.00921028   -0.00923205   -0.00928048

     Total force =     0.045339     Total SCF correction =     0.000035

     Entering Dynamics:    iteration =    82
                           time      =   0.0793 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126472862  -0.126486878  -0.126476807
Si       0.373514306   0.373517154  -0.126471745
Si       0.373538986  -0.126460754   0.373515900
Si      -0.126476225   0.373534673   0.373536794
Si       0.126456637   0.126470640   0.126477971
Si       0.626470503   0.626465452   0.126468820
Si       0.626477144   0.126475524   0.626484250
Si       0.126491510   0.626484190   0.626464818


     kinetic energy (Ekin) =     0.00212349 Ry
     temperature           =    31.93061002 K 
     Ekin + Etot (const)   =   -62.17579314 Ry

     Linear momentum :   -0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       33.4 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.68E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       33.5 secs

     total energy              =     -62.17754300 Ry
     Harris-Foulkes estimate   =     -62.17754307 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.84E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       33.5 secs

     total energy              =     -62.17754301 Ry
     Harris-Foulkes estimate   =     -62.17754311 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.84E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       33.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2223  -1.0710  -1.0710  -1.0710  -0.9773  -0.9773  -0.9773   3.5744
     3.5744   3.5744   3.6308   3.6308   3.6308   6.6268   6.6268   6.8706

     highest occupied level (ev):     6.8706

!    total energy              =     -62.17754305 Ry
     Harris-Foulkes estimate   =     -62.17754305 Ry
     estimated scf accuracy    <          5.8E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01031827    0.01028114    0.01031251
     atom    2 type  1   force =     0.01027605    0.01029491    0.01033301
     atom    3 type  1   force =     0.01034999    0.01035203    0.01028638
     atom    4 type  1   force =     0.01032479    0.01034121    0.01033767
     atom    5 type  1   force =    -0.01036344   -0.01032193   -0.01030041
     atom    6 type  1   force =    -0.01033474   -0.01034934   -0.01032338
     atom    7 type  1   force =    -0.01030173   -0.01030439   -0.01030152
     atom    8 type  1   force =    -0.01026919   -0.01029364   -0.01034426

     Total force =     0.050545     Total SCF correction =     0.000029

     Entering Dynamics:    iteration =    83
                           time      =   0.0803 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126613188  -0.126628106  -0.126617399
Si       0.373373024   0.373376190  -0.126611921
Si       0.373399414  -0.126600312   0.373374798
Si      -0.126616665   0.373394805   0.373397042
Si       0.126595881   0.126610909   0.126618646
Si       0.626610629   0.626605268   0.126608897
Si       0.626617857   0.126616020   0.626625307
Si       0.126633049   0.626625226   0.626604630


     kinetic energy (Ekin) =     0.00175090 Ry
     temperature           =    26.32814294 K 
     Ekin + Etot (const)   =   -62.17579214 Ry

     Linear momentum :   -0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       34.1 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.77E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       34.1 secs

     total energy              =     -62.17717282 Ry
     Harris-Foulkes estimate   =     -62.17717284 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       34.2 secs

     total energy              =     -62.17717282 Ry
     Harris-Foulkes estimate   =     -62.17717286 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       34.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2225  -1.0755  -1.0755  -1.0755  -0.9733  -0.9733  -0.9733   3.5717
     3.5717   3.5717   3.6337   3.6337   3.6337   6.6192   6.6192   6.8862

     highest occupied level (ev):     6.8862

!    total energy              =     -62.17717284 Ry
     Harris-Foulkes estimate   =     -62.17717284 Ry
     estimated scf accuracy    <          2.8E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01126451    0.01122779    0.01126375
     atom    2 type  1   force =     0.01122452    0.01124067    0.01128158
     atom    3 type  1   force =     0.01130435    0.01130370    0.01123420
     atom    4 type  1   force =     0.01127162    0.01129275    0.01128555
     atom    5 type  1   force =    -0.01131328   -0.01127422   -0.01124616
     atom    6 type  1   force =    -0.01128784   -0.01129838   -0.01127279
     atom    7 type  1   force =    -0.01124814   -0.01125421   -0.01125074
     atom    8 type  1   force =    -0.01121573   -0.01123809   -0.01129540

     Total force =     0.055193     Total SCF correction =     0.000020

     Entering Dynamics:    iteration =    84
                           time      =   0.0813 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126736223  -0.126752100  -0.126740702
Si       0.373248970   0.373252480  -0.126734780
Si       0.373277193  -0.126722520   0.373250939
Si      -0.126739804   0.373272271   0.373274614
Si       0.126717759   0.126733872   0.126742059
Si       0.626733428   0.626727742   0.126731672
Si       0.626741305   0.126739241   0.626749095
Si       0.126757372   0.626749013   0.626727103


     kinetic energy (Ekin) =     0.00138167 Ry
     temperature           =    20.77600015 K 
     Ekin + Etot (const)   =   -62.17579117 Ry

     Linear momentum :   -0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       34.9 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.01E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is       35.0 secs

     total energy              =     -62.17682151 Ry
     Harris-Foulkes estimate   =     -62.17682152 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.31E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       35.0 secs

     total energy              =     -62.17682151 Ry
     Harris-Foulkes estimate   =     -62.17682152 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.31E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       35.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2228  -1.0795  -1.0795  -1.0795  -0.9698  -0.9698  -0.9697   3.5693
     3.5693   3.5693   3.6363   3.6363   3.6363   6.6125   6.6125   6.8999

     highest occupied level (ev):     6.8999

!    total energy              =     -62.17682152 Ry
     Harris-Foulkes estimate   =     -62.17682152 Ry
     estimated scf accuracy    <          4.9E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01209199    0.01205097    0.01209108
     atom    2 type  1   force =     0.01204688    0.01206540    0.01210991
     atom    3 type  1   force =     0.01213104    0.01213565    0.01206093
     atom    4 type  1   force =     0.01210375    0.01212181    0.01211220
     atom    5 type  1   force =    -0.01214318   -0.01210478   -0.01207378
     atom    6 type  1   force =    -0.01211777   -0.01212589   -0.01209613
     atom    7 type  1   force =    -0.01207486   -0.01208020   -0.01207937
     atom    8 type  1   force =    -0.01203785   -0.01206298   -0.01212485

     Total force =     0.059246     Total SCF correction =     0.000023

     Entering Dynamics:    iteration =    85
                           time      =   0.0822 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126840698  -0.126857596  -0.126845445
Si       0.373143408   0.373147290  -0.126839051
Si       0.373173593  -0.126826100   0.373145594
Si      -0.126844365   0.373168344   0.373170776
Si       0.126820997   0.126838255   0.126846940
Si       0.626837628   0.626831604   0.126835880
Si       0.626846219   0.126843920   0.626854341
Si       0.126863218   0.626854284   0.626830965


     kinetic energy (Ekin) =     0.00103126 Ry
     temperature           =    15.50700194 K 
     Ekin + Etot (const)   =   -62.17579025 Ry

     Linear momentum :   -0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       35.6 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.33E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is       35.7 secs

     total energy              =     -62.17650367 Ry
     Harris-Foulkes estimate   =     -62.17650368 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       35.7 secs

     total energy              =     -62.17650367 Ry
     Harris-Foulkes estimate   =     -62.17650368 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       35.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2229  -1.0829  -1.0829  -1.0828  -0.9668  -0.9668  -0.9668   3.5673
     3.5673   3.5673   3.6385   3.6385   3.6385   6.6069   6.6069   6.9115

     highest occupied level (ev):     6.9115

!    total energy              =     -62.17650368 Ry
     Harris-Foulkes estimate   =     -62.17650368 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01278662    0.01274801    0.01279238
     atom    2 type  1   force =     0.01274581    0.01276130    0.01280902
     atom    3 type  1   force =     0.01283736    0.01283623    0.01275610
     atom    4 type  1   force =     0.01279964    0.01282425    0.01281276
     atom    5 type  1   force =    -0.01285026   -0.01280364   -0.01277016
     atom    6 type  1   force =    -0.01281362   -0.01283070   -0.01279830
     atom    7 type  1   force =    -0.01276794   -0.01277763   -0.01277772
     atom    8 type  1   force =    -0.01273760   -0.01275783   -0.01282408

     Total force =     0.062670     Total SCF correction =     0.000011

     Entering Dynamics:    iteration =    86
                           time      =   0.0832 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126925546  -0.126943525  -0.126930553
Si       0.373057410   0.373061687  -0.126923661
Si       0.373089697  -0.126909977   0.373059828
Si      -0.126929279   0.373084100   0.373086606
Si       0.126904512   0.126922986   0.126932219
Si       0.626922159   0.626915771   0.126920443
Si       0.626931534   0.126928985   0.626939975
Si       0.126949513   0.626939972   0.626915144


     kinetic energy (Ekin) =     0.00071425 Ry
     temperature           =    10.74007243 K 
     Ekin + Etot (const)   =   -62.17578943 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       36.3 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.85E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is       36.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2231  -1.0856  -1.0856  -1.0856  -0.9645  -0.9644  -0.9644   3.5657
     3.5657   3.5657   3.6403   3.6403   3.6403   6.6023   6.6023   6.9210

     highest occupied level (ev):     6.9210

!    total energy              =     -62.17623242 Ry
     Harris-Foulkes estimate   =     -62.17623242 Ry
     estimated scf accuracy    <          8.4E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01335670    0.01330866    0.01335370
     atom    2 type  1   force =     0.01330081    0.01332423    0.01337425
     atom    3 type  1   force =     0.01340092    0.01340773    0.01332318
     atom    4 type  1   force =     0.01337309    0.01339091    0.01338074
     atom    5 type  1   force =    -0.01341062   -0.01337401   -0.01333031
     atom    6 type  1   force =    -0.01338953   -0.01339365   -0.01335833
     atom    7 type  1   force =    -0.01334036   -0.01334399   -0.01334536
     atom    8 type  1   force =    -0.01329101   -0.01331988   -0.01339786

     Total force =     0.065440     Total SCF correction =     0.000118

     Entering Dynamics:    iteration =    87
                           time      =   0.0842 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126989892  -0.127009025  -0.126995163
Si       0.372991827   0.372996537  -0.126987743
Si       0.373026371  -0.126973274   0.372994512
Si      -0.126993666   0.373020412   0.373022974
Si       0.126967442   0.126987188   0.126997036
Si       0.626986138   0.626979380   0.126984502
Si       0.626996373   0.126993569   0.627005124
Si       0.127015407   0.627005215   0.626978757


     kinetic energy (Ekin) =     0.00044369 Ry
     temperature           =     6.67169981 K 
     Ekin + Etot (const)   =   -62.17578873 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       37.0 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.54E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       37.0 secs

     total energy              =     -62.17601874 Ry
     Harris-Foulkes estimate   =     -62.17601890 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.90E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       37.0 secs

     total energy              =     -62.17601875 Ry
     Harris-Foulkes estimate   =     -62.17601899 Ry
     estimated scf accuracy    <       0.00000066 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.90E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       37.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2232  -1.0877  -1.0877  -1.0876  -0.9627  -0.9627  -0.9626   3.5644
     3.5644   3.5644   3.6416   3.6417   3.6417   6.5988   6.5988   6.9281

     highest occupied level (ev):     6.9281

!    total energy              =     -62.17601885 Ry
     Harris-Foulkes estimate   =     -62.17601885 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01377875    0.01374069    0.01378845
     atom    2 type  1   force =     0.01373634    0.01374673    0.01380671
     atom    3 type  1   force =     0.01383137    0.01383700    0.01374186
     atom    4 type  1   force =     0.01379485    0.01381651    0.01380516
     atom    5 type  1   force =    -0.01384874   -0.01380161   -0.01376364
     atom    6 type  1   force =    -0.01381310   -0.01382593   -0.01379095
     atom    7 type  1   force =    -0.01375897   -0.01377086   -0.01376907
     atom    8 type  1   force =    -0.01372050   -0.01374253   -0.01381852

     Total force =     0.067534     Total SCF correction =     0.000046

     Entering Dynamics:    iteration =    88
                           time      =   0.0851 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127033089  -0.127053435  -0.127038610
Si       0.372947330   0.372952486  -0.127030632
Si       0.372984275  -0.127015333   0.372950290
Si      -0.127036879   0.372977930   0.372980533
Si       0.127009114   0.127030205   0.127040728
Si       0.627028915   0.627021767   0.127027393
Si       0.627040093   0.127037015   0.627049138
Si       0.127060241   0.627049364   0.627021160


     kinetic energy (Ekin) =     0.00023067 Ry
     temperature           =     3.46852528 K 
     Ekin + Etot (const)   =   -62.17578818 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       37.6 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.67E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       37.7 secs

     total energy              =     -62.17587164 Ry
     Harris-Foulkes estimate   =     -62.17587170 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.54E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       37.7 secs

     total energy              =     -62.17587164 Ry
     Harris-Foulkes estimate   =     -62.17587173 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.54E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       37.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2233  -1.0891  -1.0891  -1.0891  -0.9615  -0.9615  -0.9614   3.5636
     3.5636   3.5636   3.6426   3.6426   3.6426   6.5965   6.5965   6.9330

     highest occupied level (ev):     6.9330

!    total energy              =     -62.17587168 Ry
     Harris-Foulkes estimate   =     -62.17587168 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01405952    0.01401897    0.01407193
     atom    2 type  1   force =     0.01401872    0.01402998    0.01408777
     atom    3 type  1   force =     0.01412981    0.01412752    0.01402943
     atom    4 type  1   force =     0.01407943    0.01411033    0.01409883
     atom    5 type  1   force =    -0.01414486   -0.01408817   -0.01404471
     atom    6 type  1   force =    -0.01409702   -0.01411821   -0.01407696
     atom    7 type  1   force =    -0.01403903   -0.01405301   -0.01405761
     atom    8 type  1   force =    -0.01400657   -0.01402742   -0.01410868

     Total force =     0.068938     Total SCF correction =     0.000035

     Entering Dynamics:    iteration =    89
                           time      =   0.0861 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127054705  -0.127076326  -0.127060456
Si       0.372924350   0.372929972  -0.127051897
Si       0.372963868  -0.127035706   0.372927602
Si      -0.127058481   0.372957107   0.372959732
Si       0.127029076   0.127051598   0.127062861
Si       0.627050053   0.627042483   0.127048676
Si       0.627062264   0.127058891   0.627071575
Si       0.127083575   0.627071982   0.627041906


     kinetic energy (Ekin) =     0.00008387 Ry
     temperature           =     1.26110972 K 
     Ekin + Etot (const)   =   -62.17578781 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       38.3 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.42E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       38.3 secs

     total energy              =     -62.17579686 Ry
     Harris-Foulkes estimate   =     -62.17579688 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.92E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       38.4 secs

     total energy              =     -62.17579686 Ry
     Harris-Foulkes estimate   =     -62.17579689 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.92E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       38.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2234  -1.0898  -1.0898  -1.0897  -0.9609  -0.9609  -0.9609   3.5631
     3.5632   3.5632   3.6430   3.6430   3.6430   6.5953   6.5953   6.9354

     highest occupied level (ev):     6.9354

!    total energy              =     -62.17579687 Ry
     Harris-Foulkes estimate   =     -62.17579688 Ry
     estimated scf accuracy    <          6.0E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01419880    0.01415533    0.01421648
     atom    2 type  1   force =     0.01416013    0.01417172    0.01423431
     atom    3 type  1   force =     0.01427747    0.01427377    0.01416679
     atom    4 type  1   force =     0.01422275    0.01425890    0.01424239
     atom    5 type  1   force =    -0.01429002   -0.01423008   -0.01418544
     atom    6 type  1   force =    -0.01424478   -0.01426891   -0.01422217
     atom    7 type  1   force =    -0.01418336   -0.01419364   -0.01419842
     atom    8 type  1   force =    -0.01414098   -0.01416709   -0.01425394

     Total force =     0.069639     Total SCF correction =     0.000025

     Entering Dynamics:    iteration =    90
                           time      =   0.0871 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127054527  -0.127077490  -0.127060481
Si       0.372923105   0.372929209  -0.127051313
Si       0.372965376  -0.127034170   0.372926659
Si      -0.127058251   0.372958171   0.372960793
Si       0.127027103   0.127051149   0.127063221
Si       0.627049327   0.627041297   0.127048130
Si       0.627062664   0.127058980   0.627072218
Si       0.127085204   0.627072854   0.627040774


     kinetic energy (Ekin) =     0.00000925 Ry
     temperature           =     0.13912781 K 
     Ekin + Etot (const)   =   -62.17578762 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       39.0 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.89E-12,  avg # of iterations =  8.0

     total cpu time spent up to now is       39.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2234  -1.0898  -1.0898  -1.0897  -0.9609  -0.9609  -0.9608   3.5631
     3.5632   3.5632   3.6430   3.6430   3.6430   6.5953   6.5953   6.9353

     highest occupied level (ev):     6.9353

!    total energy              =     -62.17579747 Ry
     Harris-Foulkes estimate   =     -62.17579747 Ry
     estimated scf accuracy    <          6.8E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01421161    0.01415023    0.01421564
     atom    2 type  1   force =     0.01413837    0.01416592    0.01423376
     atom    3 type  1   force =     0.01427122    0.01427700    0.01416512
     atom    4 type  1   force =     0.01423385    0.01426186    0.01424081
     atom    5 type  1   force =    -0.01429607   -0.01423958   -0.01418069
     atom    6 type  1   force =    -0.01424449   -0.01426277   -0.01421435
     atom    7 type  1   force =    -0.01417757   -0.01419083   -0.01419690
     atom    8 type  1   force =    -0.01413693   -0.01416183   -0.01426340

     Total force =     0.069633     Total SCF correction =     0.000091

     Entering Dynamics:    iteration =    91
                           time      =   0.0880 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127032535  -0.127056934  -0.127038686
Si       0.372943562   0.372950191  -0.127028881
Si       0.372988789  -0.127010719   0.372947459
Si      -0.127036173   0.372981126   0.372983712
Si       0.127003186   0.127028842   0.127041814
Si       0.627026736   0.627018218   0.127025764
Si       0.627041302   0.127037287   0.627051070
Si       0.127065133   0.627051988   0.627017748


     kinetic energy (Ekin) =     0.00000985 Ry
     temperature           =     0.14805760 K 
     Ekin + Etot (const)   =   -62.17578762 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       39.6 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.11E-09,  avg # of iterations =  7.0

     total cpu time spent up to now is       39.6 secs

     total energy              =     -62.17587195 Ry
     Harris-Foulkes estimate   =     -62.17587402 Ry
     estimated scf accuracy    <       0.00000298 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.32E-09,  avg # of iterations =  6.0

     total cpu time spent up to now is       39.7 secs

     total energy              =     -62.17587194 Ry
     Harris-Foulkes estimate   =     -62.17587532 Ry
     estimated scf accuracy    <       0.00000993 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.32E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is       39.7 secs

     total energy              =     -62.17587341 Ry
     Harris-Foulkes estimate   =     -62.17587343 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  4     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.82E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       39.7 secs

     total energy              =     -62.17587344 Ry
     Harris-Foulkes estimate   =     -62.17587344 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  5     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       39.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2233  -1.0891  -1.0891  -1.0890  -0.9615  -0.9615  -0.9615   3.5636
     3.5636   3.5636   3.6426   3.6426   3.6426   6.5965   6.5965   6.9329

     highest occupied level (ev):     6.9329

!    total energy              =     -62.17587344 Ry
     Harris-Foulkes estimate   =     -62.17587344 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     convergence has been achieved in   5 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01405233    0.01400476    0.01406796
     atom    2 type  1   force =     0.01400542    0.01401769    0.01409362
     atom    3 type  1   force =     0.01413608    0.01413560    0.01401134
     atom    4 type  1   force =     0.01407901    0.01411487    0.01409991
     atom    5 type  1   force =    -0.01415486   -0.01408601   -0.01403694
     atom    6 type  1   force =    -0.01409891   -0.01412934   -0.01407918
     atom    7 type  1   force =    -0.01403156   -0.01403990   -0.01404524
     atom    8 type  1   force =    -0.01398750   -0.01401768   -0.01411148

     Total force =     0.068920     Total SCF correction =     0.000052

     Entering Dynamics:    iteration =    92
                           time      =   0.0890 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126988973  -0.127014881  -0.126995297
Si       0.372985516   0.372992689  -0.126984816
Si       0.373033901  -0.126965571   0.372989765
Si      -0.126992485   0.373025747   0.373028274
Si       0.126957542   0.126984915   0.126998861
Si       0.626982504   0.626973452   0.126981789
Si       0.626998402   0.126994043   0.627008363
Si       0.127023592   0.627009606   0.626973062


     kinetic energy (Ekin) =     0.00008562 Ry
     temperature           =     1.28752486 K 
     Ekin + Etot (const)   =   -62.17578782 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       40.3 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.08E-10,  avg # of iterations =  7.0

     total cpu time spent up to now is       40.4 secs

     total energy              =     -62.17602146 Ry
     Harris-Foulkes estimate   =     -62.17602181 Ry
     estimated scf accuracy    <       0.00000049 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-09,  avg # of iterations =  6.0

     total cpu time spent up to now is       40.4 secs

     total energy              =     -62.17602147 Ry
     Harris-Foulkes estimate   =     -62.17602202 Ry
     estimated scf accuracy    <       0.00000155 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is       40.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2232  -1.0877  -1.0877  -1.0876  -0.9627  -0.9627  -0.9626   3.5644
     3.5644   3.5644   3.6416   3.6416   3.6417   6.5989   6.5989   6.9280

     highest occupied level (ev):     6.9280

!    total energy              =     -62.17602171 Ry
     Harris-Foulkes estimate   =     -62.17602171 Ry
     estimated scf accuracy    <          6.3E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01376636    0.01371701    0.01377846
     atom    2 type  1   force =     0.01371037    0.01371519    0.01380732
     atom    3 type  1   force =     0.01384898    0.01385889    0.01372321
     atom    4 type  1   force =     0.01379288    0.01382920    0.01381076
     atom    5 type  1   force =    -0.01387696   -0.01380541   -0.01374098
     atom    6 type  1   force =    -0.01380785   -0.01383911   -0.01379133
     atom    7 type  1   force =    -0.01373593   -0.01375378   -0.01375901
     atom    8 type  1   force =    -0.01369785   -0.01372200   -0.01382844

     Total force =     0.067508     Total SCF correction =     0.000094

     Entering Dynamics:    iteration =    93
                           time      =   0.0900 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126924281  -0.126951773  -0.126930760
Si       0.373048515   0.373056239  -0.126919558
Si       0.373100269  -0.126899151   0.373053136
Si      -0.126927626   0.373091594   0.373094035
Si       0.126890598   0.126919796   0.126934817
Si       0.626917078   0.626907444   0.126916644
Si       0.626934419   0.126929689   0.626944536
Si       0.126961026   0.626946162   0.626907150


     kinetic energy (Ekin) =     0.00023352 Ry
     temperature           =     3.51135708 K 
     Ekin + Etot (const)   =   -62.17578819 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       41.0 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.49E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       41.1 secs

     total energy              =     -62.17623611 Ry
     Harris-Foulkes estimate   =     -62.17623632 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.03E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       41.1 secs

     total energy              =     -62.17623611 Ry
     Harris-Foulkes estimate   =     -62.17623645 Ry
     estimated scf accuracy    <       0.00000103 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.03E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       41.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2231  -1.0856  -1.0856  -1.0856  -0.9645  -0.9645  -0.9645   3.5657
     3.5657   3.5657   3.6403   3.6403   3.6403   6.6024   6.6024   6.9208

     highest occupied level (ev):     6.9208

!    total energy              =     -62.17623626 Ry
     Harris-Foulkes estimate   =     -62.17623626 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01333427    0.01327646    0.01334665
     atom    2 type  1   force =     0.01327649    0.01329568    0.01338173
     atom    3 type  1   force =     0.01342729    0.01341993    0.01328272
     atom    4 type  1   force =     0.01336432    0.01340912    0.01338871
     atom    5 type  1   force =    -0.01345221   -0.01337917   -0.01331112
     atom    6 type  1   force =    -0.01338129   -0.01341238   -0.01335983
     atom    7 type  1   force =    -0.01331294   -0.01332611   -0.01333104
     atom    8 type  1   force =    -0.01325593   -0.01328353   -0.01339782

     Total force =     0.065403     Total SCF correction =     0.000043

     Entering Dynamics:    iteration =    94
                           time      =   0.0910 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126839121  -0.126868287  -0.126845735
Si       0.373131893   0.373140198  -0.126833760
Si       0.373187248  -0.126812131   0.373136895
Si      -0.126842253   0.373178024   0.373180347
Si       0.126803006   0.126834142   0.126850340
Si       0.626831113   0.626820848   0.126830993
Si       0.626850001   0.126844879   0.626860247
Si       0.126878113   0.626862328   0.626820673


     kinetic energy (Ekin) =     0.00044752 Ry
     temperature           =     6.72927982 K 
     Ekin + Etot (const)   =   -62.17578874 Ry

     Linear momentum :    0.0000000000   -0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       41.8 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.33E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       41.8 secs

     total energy              =     -62.17650827 Ry
     Harris-Foulkes estimate   =     -62.17650838 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.84E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       41.8 secs

     total energy              =     -62.17650827 Ry
     Harris-Foulkes estimate   =     -62.17650844 Ry
     estimated scf accuracy    <       0.00000048 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.84E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       41.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2229  -1.0828  -1.0828  -1.0828  -0.9669  -0.9669  -0.9668   3.5673
     3.5673   3.5673   3.6385   3.6385   3.6385   6.6070   6.6070   6.9113

     highest occupied level (ev):     6.9113

!    total energy              =     -62.17650835 Ry
     Harris-Foulkes estimate   =     -62.17650835 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01277099    0.01270314    0.01278646
     atom    2 type  1   force =     0.01270074    0.01272669    0.01280367
     atom    3 type  1   force =     0.01286444    0.01286170    0.01272712
     atom    4 type  1   force =     0.01279291    0.01283896    0.01281456
     atom    5 type  1   force =    -0.01287685   -0.01281286   -0.01274679
     atom    6 type  1   force =    -0.01282565   -0.01284630   -0.01279571
     atom    7 type  1   force =    -0.01273885   -0.01275922   -0.01275549
     atom    8 type  1   force =    -0.01268773   -0.01271211   -0.01283382

     Total force =     0.062622     Total SCF correction =     0.000042

     Entering Dynamics:    iteration =    95
                           time      =   0.0919 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126734359  -0.126765303  -0.126741085
Si       0.373234765   0.373243691  -0.126728309
Si       0.373293974  -0.126705370   0.373240189
Si      -0.126737244   0.373284161   0.373286328
Si       0.126695648   0.126728821   0.126746299
Si       0.626725461   0.626714534   0.126725701
Si       0.626746030   0.126740485   0.626756380
Si       0.126775725   0.626758982   0.626714497


     kinetic energy (Ekin) =     0.00071891 Ry
     temperature           =    10.81009468 K 
     Ekin + Etot (const)   =   -62.17578944 Ry

     Linear momentum :    0.0000000000    0.0000000000   -0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       42.5 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.90E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       42.5 secs

     total energy              =     -62.17682680 Ry
     Harris-Foulkes estimate   =     -62.17682684 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       42.6 secs

     total energy              =     -62.17682680 Ry
     Harris-Foulkes estimate   =     -62.17682687 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       42.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2228  -1.0794  -1.0794  -1.0794  -0.9698  -0.9698  -0.9698   3.5694
     3.5694   3.5694   3.6363   3.6363   3.6363   6.6126   6.6126   6.8997

     highest occupied level (ev):     6.8997

!    total energy              =     -62.17682683 Ry
     Harris-Foulkes estimate   =     -62.17682683 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01206833    0.01199059    0.01207962
     atom    2 type  1   force =     0.01199437    0.01202581    0.01210327
     atom    3 type  1   force =     0.01217182    0.01215918    0.01202362
     atom    4 type  1   force =     0.01209217    0.01215017    0.01212116
     atom    5 type  1   force =    -0.01219059   -0.01211269   -0.01204541
     atom    6 type  1   force =    -0.01212294   -0.01215136   -0.01209627
     atom    7 type  1   force =    -0.01203847   -0.01204925   -0.01204968
     atom    8 type  1   force =    -0.01197468   -0.01201245   -0.01213632

     Total force =     0.059189     Total SCF correction =     0.000049

     Entering Dynamics:    iteration =    96
                           time      =   0.0929 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126611072  -0.126643913  -0.126617893
Si       0.373356048   0.373365643  -0.126604280
Si       0.373419382  -0.126579945   0.373361939
Si      -0.126613674   0.373408947   0.373410914
Si       0.126569579   0.126604907   0.126623768
Si       0.626601200   0.626589568   0.126601842
Si       0.626623580   0.126617596   0.626634017
Si       0.126654956   0.626637197   0.626589692


     kinetic energy (Ekin) =     0.00103656 Ry
     temperature           =    15.58665634 K 
     Ekin + Etot (const)   =   -62.17579027 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       43.2 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.07E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       43.3 secs

     total energy              =     -62.17717853 Ry
     Harris-Foulkes estimate   =     -62.17717860 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       43.3 secs

     total energy              =     -62.17717853 Ry
     Harris-Foulkes estimate   =     -62.17717864 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       43.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2225  -1.0755  -1.0754  -1.0754  -0.9733  -0.9733  -0.9733   3.5717
     3.5717   3.5718   3.6337   3.6337   3.6337   6.6193   6.6193   6.8859

     highest occupied level (ev):     6.8859

!    total energy              =     -62.17717858 Ry
     Harris-Foulkes estimate   =     -62.17717858 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01124096    0.01115265    0.01124753
     atom    2 type  1   force =     0.01116095    0.01119703    0.01127268
     atom    3 type  1   force =     0.01134894    0.01133158    0.01119545
     atom    4 type  1   force =     0.01125981    0.01132875    0.01129396
     atom    5 type  1   force =    -0.01136329   -0.01129234   -0.01121141
     atom    6 type  1   force =    -0.01129574   -0.01131479   -0.01127084
     atom    7 type  1   force =    -0.01120855   -0.01123043   -0.01121389
     atom    8 type  1   force =    -0.01114309   -0.01117245   -0.01131348

     Total force =     0.055127     Total SCF correction =     0.000060

     Entering Dynamics:    iteration =    97
                           time      =   0.0939 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126470531  -0.126505405  -0.126477436
Si       0.373494463   0.373504781  -0.126462948
Si       0.373562210  -0.126437127   0.373500874
Si      -0.126472821   0.373551123   0.373552837
Si       0.126426067   0.126463660   0.126484028
Si       0.626459602   0.626447235   0.126460682
Si       0.626483926   0.126477469   0.626494441
Si       0.126517084   0.626498263   0.626447522


     kinetic energy (Ekin) =     0.00138740 Ry
     temperature           =    20.86210413 K 
     Ekin + Etot (const)   =   -62.17579118 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       43.9 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.41E-11,  avg # of iterations =  7.0

     total cpu time spent up to now is       44.0 secs

     total energy              =     -62.17754892 Ry
     Harris-Foulkes estimate   =     -62.17754902 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.12E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       44.0 secs

     total energy              =     -62.17754893 Ry
     Harris-Foulkes estimate   =     -62.17754906 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.12E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       44.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2223  -1.0709  -1.0709  -1.0709  -0.9774  -0.9774  -0.9774   3.5744
     3.5744   3.5745   3.6308   3.6308   3.6308   6.6269   6.6269   6.8703

     highest occupied level (ev):     6.8703

!    total energy              =     -62.17754899 Ry
     Harris-Foulkes estimate   =     -62.17754899 Ry
     estimated scf accuracy    <          6.7E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.01028607    0.01020427    0.01029757
     atom    2 type  1   force =     0.01020811    0.01023029    0.01032593
     atom    3 type  1   force =     0.01039847    0.01039714    0.01023187
     atom    4 type  1   force =     0.01031475    0.01037573    0.01035196
     atom    5 type  1   force =    -0.01042282   -0.01033029   -0.01026069
     atom    6 type  1   force =    -0.01034502   -0.01038272   -0.01032080
     atom    7 type  1   force =    -0.01025636   -0.01026853   -0.01026188
     atom    8 type  1   force =    -0.01018320   -0.01022588   -0.01036396

     Total force =     0.050470     Total SCF correction =     0.000026

     Entering Dynamics:    iteration =    98
                           time      =   0.0948 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126314202  -0.126351233  -0.126321174
Si       0.373648546   0.373659623  -0.126305766
Si       0.373720999  -0.126278349   0.373655513
Si      -0.126316135   0.373709225   0.373710648
Si       0.126266558   0.126306557   0.126328539
Si       0.626302124   0.626288965   0.126303681
Si       0.626328529   0.126321580   0.626339113
Si       0.126363580   0.626343633   0.626289444


     kinetic energy (Ekin) =     0.00175683 Ry
     temperature           =    26.41724172 K 
     Ekin + Etot (const)   =   -62.17579216 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       44.7 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.33E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       44.7 secs

     total energy              =     -62.17792248 Ry
     Harris-Foulkes estimate   =     -62.17792254 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.47E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       44.7 secs

     total energy              =     -62.17792249 Ry
     Harris-Foulkes estimate   =     -62.17792257 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.47E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       44.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2221  -1.0658  -1.0658  -1.0658  -0.9820  -0.9819  -0.9819   3.5774
     3.5774   3.5775   3.6276   3.6276   3.6276   6.6354   6.6354   6.8529

     highest occupied level (ev):     6.8529

!    total energy              =     -62.17792252 Ry
     Harris-Foulkes estimate   =     -62.17792252 Ry
     estimated scf accuracy    <          3.7E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00922140    0.00913178    0.00922965
     atom    2 type  1   force =     0.00913671    0.00916493    0.00926168
     atom    3 type  1   force =     0.00934022    0.00933691    0.00916294
     atom    4 type  1   force =     0.00925105    0.00931565    0.00929512
     atom    5 type  1   force =    -0.00936583   -0.00926796   -0.00919458
     atom    6 type  1   force =    -0.00928339   -0.00932283   -0.00925778
     atom    7 type  1   force =    -0.00918868   -0.00920135   -0.00919281
     atom    8 type  1   force =    -0.00911148   -0.00915712   -0.00930422

     Total force =     0.045255     Total SCF correction =     0.000018

     Entering Dynamics:    iteration =    99
                           time      =   0.0958 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126143718  -0.126183045  -0.126150744
Si       0.373816654   0.373828532  -0.126134368
Si       0.373894125  -0.126105241   0.373824218
Si      -0.126145249   0.373881626   0.373882728
Si       0.126092672   0.126135228   0.126158936
Si       0.626130397   0.626116385   0.126132470
Si       0.626159028   0.126151568   0.626169675
Si       0.126196092   0.626174948   0.626117084


     kinetic energy (Ekin) =     0.00212937 Ry
     temperature           =    32.01907629 K 
     Ekin + Etot (const)   =   -62.17579316 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       45.4 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.09E-12,  avg # of iterations =  6.0

     total cpu time spent up to now is       45.4 secs

     total energy              =     -62.17828334 Ry
     Harris-Foulkes estimate   =     -62.17828335 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.66E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       45.5 secs

     total energy              =     -62.17828335 Ry
     Harris-Foulkes estimate   =     -62.17828336 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.66E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       45.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   437 PWs)   bands (ev):

    -5.2219  -1.0603  -1.0603  -1.0603  -0.9870  -0.9870  -0.9870   3.5807
     3.5807   3.5807   3.6241   3.6241   3.6241   6.6447   6.6447   6.8340

     highest occupied level (ev):     6.8340

!    total energy              =     -62.17828335 Ry
     Harris-Foulkes estimate   =     -62.17828335 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00805598    0.00795826    0.00805703
     atom    2 type  1   force =     0.00796367    0.00799357    0.00809224
     atom    3 type  1   force =     0.00817360    0.00817238    0.00799114
     atom    4 type  1   force =     0.00807974    0.00814869    0.00813198
     atom    5 type  1   force =    -0.00820355   -0.00809858   -0.00802647
     atom    6 type  1   force =    -0.00811566   -0.00815728   -0.00809382
     atom    7 type  1   force =    -0.00801873   -0.00803069   -0.00801565
     atom    8 type  1   force =    -0.00793504   -0.00798635   -0.00813646

     Total force =     0.039528     Total SCF correction =     0.000012

     Entering Dynamics:    iteration =   100
                           time      =   0.0968 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125960869  -0.126002642  -0.125967947
Si       0.373996986   0.374009711  -0.125950549
Si       0.374079797  -0.125919587   0.374005188
Si      -0.125961962   0.374066534   0.374067289
Si       0.125906194   0.125951468   0.125977014
Si       0.625946213   0.625931284   0.125948836
Si       0.625977219   0.125969229   0.625987934
Si       0.126016423   0.625994004   0.625932235


     kinetic energy (Ekin) =     0.00248922 Ry
     temperature           =    37.43007574 K 
     Ekin + Etot (const)   =   -62.17579413 Ry

     Linear momentum :    0.0000000000   -0.0000000000    0.0000000000

     The maximum number of steps has been reached.

     End of molecular dynamics calculation

     diffusion coefficients :
     atom     1   D =       0.00000013 cm^2/s
     atom     2   D =       0.00000013 cm^2/s
     atom     3   D =       0.00000013 cm^2/s
     atom     4   D =       0.00000013 cm^2/s
     atom     5   D =       0.00000013 cm^2/s
     atom     6   D =       0.00000013 cm^2/s
     atom     7   D =       0.00000013 cm^2/s
     atom     8   D =       0.00000013 cm^2/s

     < D > =       0.00000013 cm^2/s

     Writing output data file pwscf.save

     init_run     :      0.02s CPU      0.02s WALL (       1 calls)
     electrons    :      5.56s CPU      7.73s WALL (     100 calls)
     update_pot   :      0.84s CPU      1.12s WALL (      99 calls)
     forces       :      0.46s CPU      0.65s WALL (     100 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.01s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.94s CPU      6.82s WALL (     378 calls)
     sum_band     :      0.23s CPU      0.36s WALL (     378 calls)
     v_of_rho     :      0.14s CPU      0.19s WALL (     379 calls)
     mix_rho      :      0.06s CPU      0.05s WALL (     378 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.05s WALL (     757 calls)
     cegterg      :      4.85s CPU      6.65s WALL (     378 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      1.53s CPU      2.03s WALL (    2074 calls)
     g_psi        :      0.00s CPU      0.01s WALL (    1695 calls)
     cdiaghg      :      2.14s CPU      2.99s WALL (    1875 calls)

     Called by h_psi:
     h_psi:pot    :      1.52s CPU      2.02s WALL (    2074 calls)
     h_psi:calbec :      0.28s CPU      0.51s WALL (    2074 calls)
     vloc_psi     :      0.98s CPU      1.26s WALL (    2074 calls)
     add_vuspsi   :      0.25s CPU      0.24s WALL (    2074 calls)

     General routines
     calbec       :      0.36s CPU      0.67s WALL (    2572 calls)
     fft          :      0.16s CPU      0.25s WALL (    1913 calls)
     fftw         :      0.93s CPU      1.31s WALL (   43970 calls)
     davcio       :      0.03s CPU      0.02s WALL (    1277 calls)

     Parallel routines
     fft_scatter  :      0.52s CPU      0.93s WALL (   45883 calls)

     PWSCF        :    40.72s CPU        46.14s WALL


   This run was terminated on:  14:49: 5   6Dec2016            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=