Program PWSCF v.6.0 (svn rev. 13188M) starts on  9Dec2016 at 16: 4:29 

     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     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in CELL_PARAMETERS card

     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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         174     174     60                 2079     2079     416
     Max         175     175     61                 2080     2080     417
     Sum         349     349    121                 4159     4159     833



     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.0103  a.u.
     unit-cell volume          =     245.3705 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=            9
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     nstep                     =           50


     celldm(1)=   7.010336  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) = (   0.580130   0.000000   0.814524 )  
               a(2) = (  -0.290065   0.502407   0.814524 )  
               a(3) = (  -0.290065  -0.502407   0.814524 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.149169  0.000000  0.409237 )  
               b(2) = ( -0.574584  0.995209  0.409237 )  
               b(3) = ( -0.574584 -0.995209  0.409237 )  


     PseudoPot. # 1 for As read from file:
     /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
     MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        As             5.00    74.90000     As( 1.00)

     12 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           As  tau(   1) = (   0.0000001   0.0000000   0.7086605  )
         2           As  tau(   2) = (  -0.0000001   0.0000000  -0.7086605  )

     number of k points=    10  Marzari-Vanderbilt smearing, width (Ry)=  0.0050
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.1534638), wk =   0.0625000
        k(    2) = (  -0.1436461  -0.2488023   0.2557731), wk =   0.1875000
        k(    3) = (   0.2872922   0.4976046  -0.0511547), wk =   0.1875000
        k(    4) = (   0.1436461   0.2488023   0.0511546), wk =   0.1875000
        k(    5) = (  -0.2872922   0.0000000   0.3580823), wk =   0.1875000
        k(    6) = (   0.1436461   0.7464070   0.0511546), wk =   0.3750000
        k(    7) = (   0.0000000   0.4976046   0.1534638), wk =   0.3750000
        k(    8) = (   0.5745844   0.0000000  -0.2557731), wk =   0.1875000
        k(    9) = (   0.0000000   0.0000000   0.4603915), wk =   0.0625000
        k(   10) = (   0.4309383   0.7464070   0.1534638), wk =   0.1875000

     Dense  grid:     4159 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       1.91Mb

     Estimated total allocated dynamical RAM >       3.83Mb

     Initial potential from superposition of free atoms

     starting charge    9.99960, renormalised to   10.00000
     Starting wfc are    8 randomized atomic wfcs +    1 random wfc

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     5.0 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.3

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

     Davidson diagonalization with overlap
     ethr =  1.54E-04,  avg # of iterations =  1.3

     total cpu time spent up to now is        0.2 secs

     total energy              =     -25.43995582 Ry
     Harris-Foulkes estimate   =     -25.44371120 Ry
     estimated scf accuracy    <       0.01555792 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.56E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -25.44012469 Ry
     Harris-Foulkes estimate   =     -25.44030751 Ry
     estimated scf accuracy    <       0.00088879 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.89E-06,  avg # of iterations =  1.6

     total cpu time spent up to now is        0.3 secs

     total energy              =     -25.44015903 Ry
     Harris-Foulkes estimate   =     -25.44016035 Ry
     estimated scf accuracy    <       0.00000501 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.01E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        0.4 secs

     total energy              =     -25.44016731 Ry
     Harris-Foulkes estimate   =     -25.44016767 Ry
     estimated scf accuracy    <       0.00000077 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.74E-09,  avg # of iterations =  1.4

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1535 (   531 PWs)   bands (ev):

    -6.9960   4.5198   5.9668   5.9668   8.4358  11.0403  11.7602  11.7603
    16.5646

          k =-0.1436-0.2488 0.2558 (   522 PWs)   bands (ev):

    -5.9250   0.3918   5.3512   5.6502   9.2996  10.5304  11.7007  13.5632
    15.7167

          k = 0.2873 0.4976-0.0512 (   520 PWs)   bands (ev):

    -4.3490  -2.4704   4.7884   6.1554   7.8796  10.8149  12.5850  13.8262
    17.7262

          k = 0.1436 0.2488 0.0512 (   525 PWs)   bands (ev):

    -6.3695   1.3043   4.9860   7.1721   8.5435  10.8048  12.4703  13.9613
    15.3510

          k =-0.2873 0.0000 0.3581 (   519 PWs)   bands (ev):

    -5.5427   1.1265   3.5658   4.2978   7.5160  10.4216  13.7076  13.7747
    16.9047

          k = 0.1436 0.7464 0.0512 (   510 PWs)   bands (ev):

    -3.8393  -1.8099   2.3271   4.2466   8.0539  11.6204  13.3234  15.7203
    17.3490

          k = 0.0000 0.4976 0.1535 (   521 PWs)   bands (ev):

    -4.7124  -1.4722   3.0016   6.6926   7.7778  12.3034  13.0675  13.4305
    16.0962

          k = 0.5746 0.0000-0.2558 (   510 PWs)   bands (ev):

    -4.0542  -1.5061   3.7085   3.7297   6.0243  10.0592  15.9113  17.7151
    18.4776

          k = 0.0000 0.0000 0.4604 (   522 PWs)   bands (ev):

    -5.8586   0.8362   5.8840   5.8840   7.4111  10.0628  10.0628  12.1193
    17.3945

          k = 0.4309 0.7464 0.1535 (   520 PWs)   bands (ev):

    -4.8493  -0.0497   2.4337   4.7831   7.5089  11.6828  12.0643  14.4760
    17.7702

     the Fermi energy is     9.7636 ev

!    total energy              =     -25.44016740 Ry
     Harris-Foulkes estimate   =     -25.44016741 Ry
     estimated scf accuracy    <       0.00000002 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       7.72807894 Ry
     hartree contribution      =       1.22170646 Ry
     xc contribution           =      -6.50442316 Ry
     ewald contribution        =     -27.88552965 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.12672086
     atom    2 type  1   force =    -0.00000000    0.00000000    0.12672086

     Total force =     0.179210     Total SCF correction =     0.000017


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  217.55
   0.00172500  -0.00000000  -0.00000000        253.76     -0.00     -0.00
  -0.00000000   0.00172500  -0.00000000         -0.00    253.76     -0.00
  -0.00000000   0.00000000   0.00098671         -0.00      0.00    145.15


     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     enthalpy new            =     -25.4401674000 Ry

     new trust radius        =       0.1351044206 bohr
     new conv_thr            =       0.0000001000 Ry

     new unit-cell volume =    273.57599 a.u.^3 (    40.53978 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.605147602  -0.000000000   0.834616652
  -0.302573611   0.524073148   0.834616658
  -0.302573611  -0.524073148   0.834616658

ATOMIC_POSITIONS (crystal)
As       0.282612520   0.282612515   0.282612515
As      -0.282612520  -0.282612515  -0.282612515



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   11.03095, renormalised to   10.00000

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:     5.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  5.9

     total cpu time spent up to now is        0.7 secs

     total energy              =     -25.47728472 Ry
     Harris-Foulkes estimate   =     -26.08217532 Ry
     estimated scf accuracy    <       0.00508025 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.08E-05,  avg # of iterations =  3.1

     total cpu time spent up to now is        0.8 secs

     total energy              =     -25.48676619 Ry
     Harris-Foulkes estimate   =     -25.48848155 Ry
     estimated scf accuracy    <       0.00433134 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.33E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -25.48660142 Ry
     Harris-Foulkes estimate   =     -25.48695092 Ry
     estimated scf accuracy    <       0.00097272 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -25.48650510 Ry
     Harris-Foulkes estimate   =     -25.48664514 Ry
     estimated scf accuracy    <       0.00026347 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-06,  avg # of iterations =  2.8

     total cpu time spent up to now is        1.0 secs

     total energy              =     -25.48655857 Ry
     Harris-Foulkes estimate   =     -25.48655931 Ry
     estimated scf accuracy    <       0.00000251 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-08,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.0 secs

     total energy              =     -25.48655903 Ry
     Harris-Foulkes estimate   =     -25.48655946 Ry
     estimated scf accuracy    <       0.00000108 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -25.48655912 Ry
     Harris-Foulkes estimate   =     -25.48655917 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.13E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1498 (   531 PWs)   bands (ev):

    -7.2730   2.2868   5.0421   5.0421   6.9072   9.5375  10.3837  10.3837
    14.6597

          k =-0.1377-0.2385 0.2496 (   522 PWs)   bands (ev):

    -6.2823  -0.8521   4.3357   4.9766   7.6864   8.5615   9.6220  11.9330
    13.9339

          k = 0.2754 0.4770-0.0499 (   520 PWs)   bands (ev):

    -4.8738  -3.2673   4.1656   5.0068   6.3102   9.2341  10.4184  11.6360
    16.1380

          k = 0.1377 0.2385 0.0499 (   525 PWs)   bands (ev):

    -6.7201   0.0194   4.2085   5.6907   7.0523   9.7000  10.1591  11.9480
    13.8704

          k =-0.2754 0.0000 0.3495 (   519 PWs)   bands (ev):

    -5.9136  -0.3515   2.7965   3.5200   5.8875   9.3588  11.6622  11.9512
    14.3956

          k = 0.1377 0.7155 0.0499 (   510 PWs)   bands (ev):

    -4.4002  -2.7153   1.7325   3.1867   6.4968   9.7746  12.0134  13.7560
    14.8120

          k = 0.0000 0.4770 0.1498 (   521 PWs)   bands (ev):

    -5.2248  -2.3973   2.4901   5.2347   6.4410  10.2387  11.1192  12.0033
    14.0429

          k = 0.5508 0.0000-0.2496 (   510 PWs)   bands (ev):

    -4.6715  -2.2059   2.3724   3.0121   4.6417   9.2661  13.5073  15.1141
    15.5041

          k = 0.0000 0.0000 0.4493 (   522 PWs)   bands (ev):

    -6.1278  -0.6897   5.0548   5.0548   5.9417   8.4854   8.4854   9.8230
    15.7278

          k = 0.4131 0.7155 0.1498 (   520 PWs)   bands (ev):

    -5.1967  -1.5133   1.8547   4.0502   5.9453   9.8231  10.1482  12.7569
    15.7093

     the Fermi energy is     8.1330 ev

!    total energy              =     -25.48655913 Ry
     Harris-Foulkes estimate   =     -25.48655913 Ry
     estimated scf accuracy    <          6.8E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.69378678 Ry
     hartree contribution      =       1.27320853 Ry
     xc contribution           =      -6.33961648 Ry
     ewald contribution        =     -27.11393796 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.05672083
     atom    2 type  1   force =     0.00000000    0.00000000    0.05672083

     Total force =     0.080215     Total SCF correction =     0.000003


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   35.25
   0.00014812   0.00000000  -0.00000000         21.79      0.00     -0.00
  -0.00000000   0.00014812  -0.00000000         -0.00     21.79     -0.00
  -0.00000000   0.00000000   0.00042269         -0.00      0.00     62.18


     number of scf cycles    =   2
     number of bfgs steps    =   1

     enthalpy old            =     -25.4401674000 Ry
     enthalpy new            =     -25.4865591321 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0911513437 bohr
     new conv_thr            =       0.0000001000 Ry

     new unit-cell volume =    282.71828 a.u.^3 (    41.89453 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.609967692  -0.000000000   0.848930076
  -0.304983656   0.528247467   0.848930083
  -0.304983656  -0.528247467   0.848930083

ATOMIC_POSITIONS (crystal)
As       0.277419551   0.277419542   0.277419542
As      -0.277419551  -0.277419542  -0.277419542



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.32336, renormalised to   10.00000

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -25.49417391 Ry
     Harris-Foulkes estimate   =     -25.67858569 Ry
     estimated scf accuracy    <       0.00064463 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.45E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -25.49502312 Ry
     Harris-Foulkes estimate   =     -25.49516132 Ry
     estimated scf accuracy    <       0.00032922 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.29E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -25.49501488 Ry
     Harris-Foulkes estimate   =     -25.49504039 Ry
     estimated scf accuracy    <       0.00005574 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.57E-07,  avg # of iterations =  1.2

     total cpu time spent up to now is        1.6 secs

     total energy              =     -25.49501747 Ry
     Harris-Foulkes estimate   =     -25.49501978 Ry
     estimated scf accuracy    <       0.00000426 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.26E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -25.49501993 Ry
     Harris-Foulkes estimate   =     -25.49501994 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -25.49501985 Ry
     Harris-Foulkes estimate   =     -25.49501993 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1472 (   531 PWs)   bands (ev):

    -7.3116   1.5356   4.9273   4.9273   6.3974   9.2622  10.0287  10.0287
    14.0911

          k =-0.1366-0.2366 0.2454 (   522 PWs)   bands (ev):

    -6.3360  -1.2276   3.9743   4.9826   7.3558   7.9426   8.8718  11.4928
    13.4184

          k = 0.2732 0.4733-0.0491 (   520 PWs)   bands (ev):

    -4.9466  -3.4944   4.1521   4.5889   5.8650   8.8110   9.5957  10.6957
    15.7190

          k = 0.1366 0.2366 0.0491 (   525 PWs)   bands (ev):

    -6.7753  -0.3334   4.1253   5.2259   6.5546   9.2907   9.6089  11.2565
    13.3180

          k =-0.2732 0.0000 0.3436 (   519 PWs)   bands (ev):

    -5.9690  -0.8520   2.6380   3.4344   5.2739   9.3156  11.1848  11.4551
    13.5091

          k = 0.1366 0.7099 0.0491 (   510 PWs)   bands (ev):

    -4.4954  -2.9514   1.5961   2.8176   5.9893   9.3173  11.7785  13.1755
    13.9178

          k = 0.0000 0.4733 0.1472 (   521 PWs)   bands (ev):

    -5.3170  -2.6220   2.4376   4.7080   6.0029   9.4631  10.6173  11.5928
    13.4045

          k = 0.5465 0.0000-0.2454 (   510 PWs)   bands (ev):

    -4.7987  -2.3493   1.8772   2.9436   4.1371   9.2137  12.7084  14.1861
    14.5614

          k = 0.0000 0.0000 0.4417 (   522 PWs)   bands (ev):

    -6.1409  -1.3815   5.0163   5.0163   5.8703   8.0227   8.0227   9.1000
    15.2896

          k = 0.4099 0.7099 0.1472 (   520 PWs)   bands (ev):

    -5.2096  -2.0879   1.7602   3.9972   5.5060   9.4665   9.5765  12.3601
    15.0545

     the Fermi energy is     7.4184 ev

!    total energy              =     -25.49501986 Ry
     Harris-Foulkes estimate   =     -25.49501986 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.44090272 Ry
     hartree contribution      =       1.27007810 Ry
     xc contribution           =      -6.28731981 Ry
     ewald contribution        =     -26.91875732 Ry
     smearing contrib. (-TS)   =       0.00007645 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =    -0.00000000    0.00000000   -0.02258260
     atom    2 type  1   force =     0.00000000   -0.00000000    0.02258260

     Total force =     0.031937     Total SCF correction =     0.000036


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -12.19
  -0.00021023   0.00000000   0.00000000        -30.93      0.00      0.00
   0.00000000  -0.00021023   0.00000000          0.00    -30.93      0.00
   0.00000000  -0.00000000   0.00017189          0.00     -0.00     25.29


     number of scf cycles    =   3
     number of bfgs steps    =   2

     enthalpy old            =     -25.4865591321 Ry
     enthalpy new            =     -25.4950198607 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0616076975 bohr
     new conv_thr            =       0.0000001000 Ry

     new unit-cell volume =    283.63570 a.u.^3 (    42.03047 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.607526414  -0.000000000   0.858543415
  -0.303763017   0.526133258   0.858543421
  -0.303763017  -0.526133258   0.858543421

ATOMIC_POSITIONS (crystal)
As       0.273968886   0.273968875   0.273968875
As      -0.273968886  -0.273968875  -0.273968875



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.03234, renormalised to   10.00000

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.7

     total cpu time spent up to now is        2.0 secs

     total energy              =     -25.49749568 Ry
     Harris-Foulkes estimate   =     -25.51601799 Ry
     estimated scf accuracy    <       0.00016539 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -25.49752956 Ry
     Harris-Foulkes estimate   =     -25.49753059 Ry
     estimated scf accuracy    <       0.00000402 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.02E-08,  avg # of iterations =  2.4

     total cpu time spent up to now is        2.1 secs

     total energy              =     -25.49753051 Ry
     Harris-Foulkes estimate   =     -25.49753044 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-09,  avg # of iterations =  1.2

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1456 (   531 PWs)   bands (ev):

    -7.2663   1.3584   5.0705   5.0705   6.2472   9.4010  10.0441  10.0441
    14.0072

          k =-0.1372-0.2376 0.2427 (   522 PWs)   bands (ev):

    -6.2825  -1.2639   3.8765   5.1916   7.4313   7.8271   8.6372  11.4348
    13.4015

          k = 0.2743 0.4752-0.0485 (   520 PWs)   bands (ev):

    -4.8651  -3.4957   4.3224   4.4619   5.8116   8.8119   9.3187  10.3214
    15.5531

          k = 0.1372 0.2376 0.0485 (   525 PWs)   bands (ev):

    -6.7267  -0.3216   4.2625   5.1090   6.4466   9.0724   9.7258  11.0756
    13.1442

          k =-0.2743 0.0000 0.3397 (   519 PWs)   bands (ev):

    -5.9115  -0.9639   2.6938   3.5661   5.0630   9.5687  11.2167  11.4382
    13.2486

          k = 0.1372 0.7127 0.0485 (   510 PWs)   bands (ev):

    -4.4229  -2.9361   1.6195   2.7149   5.8821   9.3090  11.8980  13.1446
    13.6482

          k = 0.0000 0.4752 0.1456 (   521 PWs)   bands (ev):

    -5.2603  -2.5852   2.5322   4.5448   5.9112   9.1761  10.5968  11.6147
    13.2885

          k = 0.5487-0.0000-0.2427 (   510 PWs)   bands (ev):

    -4.7486  -2.2742   1.7075   3.0717   3.9675   9.3839  12.5133  13.8649
    14.3773

          k = 0.0000-0.0000 0.4368 (   522 PWs)   bands (ev):

    -6.0660  -1.6657   5.2146   5.2146   6.1495   7.9725   7.9725   8.9718
    15.2699

          k = 0.4115 0.7127 0.1456 (   520 PWs)   bands (ev):

    -5.1064  -2.2952   1.8312   4.1516   5.4583   9.4963   9.5958  12.4430
    14.8915

     the Fermi energy is     7.4940 ev

!    total energy              =     -25.49753053 Ry
     Harris-Foulkes estimate   =     -25.49753053 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.47830256 Ry
     hartree contribution      =       1.24382992 Ry
     xc contribution           =      -6.27599985 Ry
     ewald contribution        =     -26.94373961 Ry
     smearing contrib. (-TS)   =       0.00007645 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00372975
     atom    2 type  1   force =     0.00000000   -0.00000000    0.00372975

     Total force =     0.005275     Total SCF correction =     0.000048


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -24.52
  -0.00026668   0.00000000   0.00000000        -39.23      0.00      0.00
   0.00000000  -0.00026668  -0.00000000          0.00    -39.23     -0.00
   0.00000000  -0.00000000   0.00003322          0.00     -0.00      4.89


     number of scf cycles    =   4
     number of bfgs steps    =   3

     enthalpy old            =     -25.4950198607 Ry
     enthalpy new            =     -25.4975305264 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0333195651 bohr
     new conv_thr            =       0.0000000373 Ry

     new unit-cell volume =    280.10915 a.u.^3 (    41.50789 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.601896405  -0.000000000   0.863804576
  -0.300948012   0.521257528   0.863804580
  -0.300948012  -0.521257528   0.863804580

ATOMIC_POSITIONS (crystal)
As       0.272123544   0.272123533   0.272123533
As      -0.272123544  -0.272123533  -0.272123533



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.87411, renormalised to   10.00000

     total cpu time spent up to now is        2.3 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.2

     total cpu time spent up to now is        2.4 secs

     total energy              =     -25.49857806 Ry
     Harris-Foulkes estimate   =     -25.42608085 Ry
     estimated scf accuracy    <       0.00015869 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.59E-06,  avg # of iterations =  2.7

     total cpu time spent up to now is        2.5 secs

     total energy              =     -25.49873831 Ry
     Harris-Foulkes estimate   =     -25.49877781 Ry
     estimated scf accuracy    <       0.00008845 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.85E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.5 secs

     total energy              =     -25.49873964 Ry
     Harris-Foulkes estimate   =     -25.49874522 Ry
     estimated scf accuracy    <       0.00001113 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-07,  avg # of iterations =  1.7

     total cpu time spent up to now is        2.6 secs

     total energy              =     -25.49874087 Ry
     Harris-Foulkes estimate   =     -25.49874102 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.87E-09,  avg # of iterations =  2.9

     total cpu time spent up to now is        2.6 secs

     total energy              =     -25.49874124 Ry
     Harris-Foulkes estimate   =     -25.49874126 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.39E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1447 (   531 PWs)   bands (ev):

    -7.1840   1.4886   5.3261   5.3261   6.3254   9.7045  10.2567  10.2567
    14.1785

          k =-0.1385-0.2398 0.2412 (   522 PWs)   bands (ev):

    -6.1817  -1.1114   3.9219   5.4641   7.6940   7.9906   8.7147  11.6018
    13.6213

          k = 0.2769 0.4796-0.0482 (   520 PWs)   bands (ev):

    -4.7161  -3.3736   4.5010   4.5570   5.9660   9.0280   9.3692  10.2900
    15.5625

          k = 0.1385 0.2398 0.0482 (   525 PWs)   bands (ev):

    -6.6306  -0.1146   4.4926   5.1762   6.5474   9.1480   9.9938  11.1896
    13.2169

          k =-0.2769 0.0000 0.3377 (   519 PWs)   bands (ev):

    -5.8051  -0.8528   2.8396   3.7904   5.1031   9.9074  11.5116  11.6753
    13.3606

          k = 0.1385 0.7194 0.0482 (   510 PWs)   bands (ev):

    -4.2751  -2.7843   1.7265   2.7583   5.9914   9.5352  12.1777  13.3908
    13.7359

          k = 0.0000 0.4796 0.1447 (   521 PWs)   bands (ev):

    -5.1333  -2.4141   2.6861   4.5961   6.0004   9.1941  10.8213  11.8682
    13.4375

          k = 0.5538-0.0000-0.2412 (   510 PWs)   bands (ev):

    -4.6122  -2.0901   1.7234   3.2820   3.9973   9.6225  12.6525  13.9399
    14.5695

          k = 0.0000-0.0000 0.4341 (   522 PWs)   bands (ev):

    -5.9619  -1.6922   5.5010   5.5010   6.5553   8.1506   8.1506   9.1765
    15.4603

          k = 0.4154 0.7194 0.1447 (   520 PWs)   bands (ev):

    -4.9670  -2.2709   1.9745   4.3879   5.6249   9.6852   9.9456  12.7674
    14.9915

     the Fermi energy is     7.7567 ev

!    total energy              =     -25.49874122 Ry
     Harris-Foulkes estimate   =     -25.49874124 Ry
     estimated scf accuracy    <       0.00000003 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.65775231 Ry
     hartree contribution      =       1.21059515 Ry
     xc contribution           =      -6.28758593 Ry
     ewald contribution        =     -27.07957920 Ry
     smearing contrib. (-TS)   =       0.00007645 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =     0.00000000   -0.00000000    0.00387824
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00387824

     Total force =     0.005485     Total SCF correction =     0.000141


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -19.26
  -0.00018924   0.00000000   0.00000000        -27.84      0.00      0.00
   0.00000000  -0.00018924   0.00000000          0.00    -27.84      0.00
   0.00000000   0.00000000  -0.00001438          0.00      0.00     -2.12


     number of scf cycles    =   5
     number of bfgs steps    =   4

     enthalpy old            =     -25.4975305264 Ry
     enthalpy new            =     -25.4987412187 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0367520472 bohr
     new conv_thr            =       0.0000000388 Ry

     new unit-cell volume =    274.78818 a.u.^3 (    40.71941 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.595287803  -0.000000000   0.866314900
  -0.297643712   0.515534312   0.866314903
  -0.297643712  -0.515534312   0.866314903

ATOMIC_POSITIONS (crystal)
As       0.271447979   0.271447967   0.271447967
As      -0.271447979  -0.271447967  -0.271447967



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.80637, renormalised to   10.00000

     total cpu time spent up to now is        2.9 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -25.49906744 Ry
     Harris-Foulkes estimate   =     -25.38589553 Ry
     estimated scf accuracy    <       0.00020362 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -25.49936865 Ry
     Harris-Foulkes estimate   =     -25.49943642 Ry
     estimated scf accuracy    <       0.00016130 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.1 secs

     total energy              =     -25.49937210 Ry
     Harris-Foulkes estimate   =     -25.49938006 Ry
     estimated scf accuracy    <       0.00002492 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.1 secs

     total energy              =     -25.49936867 Ry
     Harris-Foulkes estimate   =     -25.49937312 Ry
     estimated scf accuracy    <       0.00000807 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.07E-08,  avg # of iterations =  2.4

     total cpu time spent up to now is        3.2 secs

     total energy              =     -25.49937053 Ry
     Harris-Foulkes estimate   =     -25.49937053 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.75E-10,  avg # of iterations =  1.9

     total cpu time spent up to now is        3.2 secs

     total energy              =     -25.49937052 Ry
     Harris-Foulkes estimate   =     -25.49937054 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.10E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.3 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1443 (   531 PWs)   bands (ev):

    -7.0925   1.7596   5.6164   5.6164   6.5317  10.0417  10.5547  10.5547
    14.4677

          k =-0.1400-0.2425 0.2405 (   522 PWs)   bands (ev):

    -6.0685  -0.8707   4.0313   5.7325   8.0281   8.2882   8.9636  11.8859
    13.9280

          k = 0.2800 0.4849-0.0481 (   520 PWs)   bands (ev):

    -4.5489  -3.1973   4.6198   4.7965   6.2181   9.3317   9.5942  10.4366
    15.6894

          k = 0.1400 0.2425 0.0481 (   525 PWs)   bands (ev):

    -6.5205   0.1765   4.7482   5.3331   6.7377   9.3855  10.2926  11.4517
    13.4318

          k =-0.2800 0.0000 0.3367 (   519 PWs)   bands (ev):

    -5.6876  -0.6327   3.0075   4.0425   5.2838  10.2367  11.9271  12.0268
    13.6726

          k = 0.1400 0.7274 0.0481 (   510 PWs)   bands (ev):

    -4.1073  -2.5713   1.8695   2.8715   6.2004   9.8731  12.5103  13.7411
    14.0069

          k = 0.0000 0.4849 0.1443 (   521 PWs)   bands (ev):

    -4.9829  -2.1887   2.8517   4.7604   6.1650   9.3800  11.1586  12.2146
    13.7029

          k = 0.5600 0.0000-0.2405 (   510 PWs)   bands (ev):

    -4.4455  -1.8705   1.8381   3.5154   4.1326   9.8579  12.9534  14.2355
    14.9297

          k = 0.0000 0.0000 0.4329 (   522 PWs)   bands (ev):

    -5.8607  -1.5793   5.8026   5.8026   6.9926   8.4394   8.4394   9.5425
    15.7385

          k = 0.4200 0.7274 0.1443 (   520 PWs)   bands (ev):

    -4.8349  -2.1169   2.1391   4.6429   5.8961  10.0037  10.3744  13.1867
    15.2207

     the Fermi energy is     8.0907 ev

!    total energy              =     -25.49937052 Ry
     Harris-Foulkes estimate   =     -25.49937053 Ry
     estimated scf accuracy    <          9.9E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.88665965 Ry
     hartree contribution      =       1.18019809 Ry
     xc contribution           =      -6.31054790 Ry
     ewald contribution        =     -27.25575681 Ry
     smearing contrib. (-TS)   =       0.00007645 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00403082
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00403082

     Total force =     0.005700     Total SCF correction =     0.000084


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -4.58
  -0.00004771   0.00000000   0.00000000         -7.02      0.00      0.00
   0.00000000  -0.00004771   0.00000000          0.00     -7.02      0.00
   0.00000000   0.00000000   0.00000204          0.00      0.00      0.30


     number of scf cycles    =   6
     number of bfgs steps    =   5

     enthalpy old            =     -25.4987412187 Ry
     enthalpy new            =     -25.4993705209 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0082525329 bohr
     new conv_thr            =       0.0000000403 Ry

     new unit-cell volume =    273.44166 a.u.^3 (    40.51987 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593806018   0.000000000   0.866377544
  -0.296902819   0.514251049   0.866377547
  -0.296902819  -0.514251049   0.866377547

ATOMIC_POSITIONS (crystal)
As       0.271764507   0.271764495   0.271764495
As      -0.271764507  -0.271764495  -0.271764495



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.95076, renormalised to   10.00000

     total cpu time spent up to now is        3.5 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -25.49941606 Ry
     Harris-Foulkes estimate   =     -25.47047576 Ry
     estimated scf accuracy    <       0.00001415 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -25.49943468 Ry
     Harris-Foulkes estimate   =     -25.49943827 Ry
     estimated scf accuracy    <       0.00000822 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.22E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.7 secs

     total energy              =     -25.49943486 Ry
     Harris-Foulkes estimate   =     -25.49943529 Ry
     estimated scf accuracy    <       0.00000114 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.7 secs

     total energy              =     -25.49943480 Ry
     Harris-Foulkes estimate   =     -25.49943493 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-09,  avg # of iterations =  2.9

     total cpu time spent up to now is        3.8 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1443 (   531 PWs)   bands (ev):

    -7.0793   1.8448   5.6696   5.6696   6.6007  10.0929  10.6241  10.6242
    14.5523

          k =-0.1403-0.2431 0.2405 (   522 PWs)   bands (ev):

    -6.0516  -0.8063   4.0610   5.7642   8.1050   8.3722   9.0617  11.9695
    13.9926

          k = 0.2807 0.4861-0.0481 (   520 PWs)   bands (ev):

    -4.5215  -3.1551   4.6567   4.8287   6.2884   9.4010   9.6859  10.5086
    15.7442

          k = 0.1403 0.2431 0.0481 (   525 PWs)   bands (ev):

    -6.5023   0.2452   4.7926   5.3837   6.7865   9.4778  10.3376  11.5369
    13.5117

          k =-0.2807-0.0000 0.3367 (   519 PWs)   bands (ev):

    -5.6716  -0.5643   3.0320   4.0892   5.3581  10.2820  12.0300  12.1162
    13.7874

          k = 0.1403 0.7292 0.0481 (   510 PWs)   bands (ev):

    -4.0816  -2.5207   1.9016   2.9074   6.2600   9.9663  12.5758  13.8253
    14.0995

          k = 0.0000 0.4861 0.1443 (   521 PWs)   bands (ev):

    -4.9557  -2.1401   2.8759   4.8217   6.2048   9.4635  11.2503  12.2881
    13.7754

          k = 0.5614 0.0000-0.2405 (   510 PWs)   bands (ev):

    -4.4147  -1.8320   1.8882   3.5571   4.1851   9.8867  13.0491  14.3533
    15.0387

          k = 0.0000 0.0000 0.4328 (   522 PWs)   bands (ev):

    -5.8540  -1.5186   5.8506   5.8506   7.0717   8.5219   8.5219   9.6514
    15.8064

          k = 0.4210 0.7292 0.1443 (   520 PWs)   bands (ev):

    -4.8268  -2.0487   2.1671   4.6856   5.9738  10.0966  10.4647  13.2780
    15.2970

     the Fermi energy is     8.1677 ev

!    total energy              =     -25.49943486 Ry
     Harris-Foulkes estimate   =     -25.49943486 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.93129596 Ry
     hartree contribution      =       1.17870479 Ry
     xc contribution           =      -6.31795917 Ry
     ewald contribution        =     -27.29155289 Ry
     smearing contrib. (-TS)   =       0.00007645 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00139570
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00139570

     Total force =     0.001974     Total SCF correction =     0.000003


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    1.36
  -0.00000006  -0.00000000   0.00000000         -0.01     -0.00      0.00
  -0.00000000  -0.00000006  -0.00000000         -0.00     -0.01     -0.00
   0.00000000  -0.00000000   0.00002780          0.00     -0.00      4.09


     number of scf cycles    =   7
     number of bfgs steps    =   6

     enthalpy old            =     -25.4993705209 Ry
     enthalpy new            =     -25.4994348609 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0034073691 bohr
     new conv_thr            =       0.0000000064 Ry

     new unit-cell volume =    273.54534 a.u.^3 (    40.53524 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593734386   0.000000000   0.866915186
  -0.296867003   0.514189013   0.866915189
  -0.296867003  -0.514189013   0.866915189

ATOMIC_POSITIONS (crystal)
As       0.271951512   0.271951500   0.271951500
As      -0.271951512  -0.271951500  -0.271951500



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.00379, renormalised to   10.00000

     total cpu time spent up to now is        3.9 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.4

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

     Davidson diagonalization with overlap
     ethr =  3.82E-09,  avg # of iterations =  2.1

     total cpu time spent up to now is        4.0 secs

     total energy              =     -25.49944583 Ry
     Harris-Foulkes estimate   =     -25.50167335 Ry
     estimated scf accuracy    <       0.00000034 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.39E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.1 secs

     total energy              =     -25.49944596 Ry
     Harris-Foulkes estimate   =     -25.49944603 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  1.5

     total cpu time spent up to now is        4.2 secs

     total energy              =     -25.49944598 Ry
     Harris-Foulkes estimate   =     -25.49944598 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.97E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        4.2 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1442 (   531 PWs)   bands (ev):

    -7.0863   1.8420   5.6612   5.6612   6.5973  10.0735  10.6162  10.6162
    14.5564

          k =-0.1404-0.2431 0.2403 (   522 PWs)   bands (ev):

    -6.0597  -0.8085   4.0525   5.7462   8.1006   8.3687   9.0734  11.9644
    13.9845

          k = 0.2807 0.4862-0.0481 (   520 PWs)   bands (ev):

    -4.5301  -3.1589   4.6494   4.8144   6.2871   9.3906   9.6944  10.5063
    15.7360

          k = 0.1404 0.2431 0.0481 (   525 PWs)   bands (ev):

    -6.5086   0.2389   4.7835   5.3789   6.7771   9.4818  10.3184  11.5356
    13.5142

          k =-0.2807-0.0000 0.3364 (   519 PWs)   bands (ev):

    -5.6815  -0.5658   3.0203   4.0833   5.3653  10.2652  12.0253  12.1119
    13.7982

          k = 0.1404 0.7293 0.0481 (   510 PWs)   bands (ev):

    -4.0931  -2.5249   1.8979   2.9044   6.2559   9.9668  12.5659  13.8144
    14.0986

          k = 0.0000 0.4862 0.1442 (   521 PWs)   bands (ev):

    -4.9626  -2.1467   2.8651   4.8246   6.1924   9.4682  11.2462  12.2767
    13.7715

          k = 0.5614 0.0000-0.2403 (   510 PWs)   bands (ev):

    -4.4230  -1.8441   1.8929   3.5507   4.1858   9.8686  13.0473  14.3623
    15.0342

          k = 0.0000 0.0000 0.4326 (   522 PWs)   bands (ev):

    -5.8677  -1.5132   5.8394   5.8394   7.0610   8.5255   8.5255   9.6566
    15.7967

          k = 0.4211 0.7293 0.1442 (   520 PWs)   bands (ev):

    -4.8438  -2.0417   2.1598   4.6765   5.9766  10.0998  10.4558  13.2681
    15.2958

     the Fermi energy is     8.1633 ev

!    total energy              =     -25.49944598 Ry
     Harris-Foulkes estimate   =     -25.49944598 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.91965466 Ry
     hartree contribution      =       1.18244407 Ry
     xc contribution           =      -6.31820696 Ry
     ewald contribution        =     -27.28341420 Ry
     smearing contrib. (-TS)   =       0.00007645 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =     0.00000000   -0.00000000    0.00048903
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00048903

     Total force =     0.000692     Total SCF correction =     0.000036


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    1.91
   0.00000490  -0.00000000  -0.00000000          0.72     -0.00     -0.00
  -0.00000000   0.00000490   0.00000000         -0.00      0.72      0.00
  -0.00000000   0.00000000   0.00002918         -0.00      0.00      4.29


     number of scf cycles    =   8
     number of bfgs steps    =   7

     enthalpy old            =     -25.4994348609 Ry
     enthalpy new            =     -25.4994459783 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0037504320 bohr
     new conv_thr            =       0.0000000011 Ry

     new unit-cell volume =    273.83828 a.u.^3 (    40.57865 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593715742  -0.000000000   0.867898095
  -0.296857682   0.514172867   0.867898098
  -0.296857682  -0.514172867   0.867898098

ATOMIC_POSITIONS (crystal)
As       0.272093399   0.272093387   0.272093387
As      -0.272093399  -0.272093387  -0.272093387



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.01070, renormalised to   10.00000

     total cpu time spent up to now is        4.4 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.2

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

     Davidson diagonalization with overlap
     ethr =  5.01E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.5 secs

     total energy              =     -25.49945467 Ry
     Harris-Foulkes estimate   =     -25.50573181 Ry
     estimated scf accuracy    <       0.00000046 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.61E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.6 secs

     total energy              =     -25.49945550 Ry
     Harris-Foulkes estimate   =     -25.49945572 Ry
     estimated scf accuracy    <       0.00000058 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.61E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.6 secs

     total energy              =     -25.49945546 Ry
     Harris-Foulkes estimate   =     -25.49945553 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.7 secs

     total energy              =     -25.49945548 Ry
     Harris-Foulkes estimate   =     -25.49945548 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.7 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1440 (   531 PWs)   bands (ev):

    -7.0960   1.8250   5.6483   5.6483   6.5818  10.0468  10.5988  10.5988
    14.5523

          k =-0.1404-0.2431 0.2400 (   522 PWs)   bands (ev):

    -6.0712  -0.8189   4.0358   5.7242   8.0882   8.3537   9.0739  11.9455
    13.9697

          k = 0.2807 0.4862-0.0480 (   520 PWs)   bands (ev):

    -4.5425  -3.1683   4.6329   4.7962   6.2770   9.3700   9.6908  10.4870
    15.7121

          k = 0.1404 0.2431 0.0480 (   525 PWs)   bands (ev):

    -6.5179   0.2241   4.7703   5.3636   6.7577   9.4710  10.2921  11.5211
    13.5048

          k =-0.2807-0.0000 0.3361 (   519 PWs)   bands (ev):

    -5.6952  -0.5779   3.0044   4.0742   5.3629  10.2438  12.0091  12.0968
    13.7959

          k = 0.1404 0.7293 0.0480 (   510 PWs)   bands (ev):

    -4.1094  -2.5354   1.8903   2.8946   6.2423   9.9569  12.5490  13.7902
    14.0829

          k = 0.0000 0.4862 0.1440 (   521 PWs)   bands (ev):

    -4.9732  -2.1596   2.8503   4.8187   6.1698   9.4584  11.2292  12.2559
    13.7577

          k = 0.5614 0.0000-0.2400 (   510 PWs)   bands (ev):

    -4.4360  -1.8624   1.8903   3.5411   4.1775   9.8451  13.0305  14.3549
    15.0118

          k = 0.0000-0.0000 0.4321 (   522 PWs)   bands (ev):

    -5.8851  -1.5186   5.8246   5.8246   7.0448   8.5213   8.5213   9.6509
    15.7759

          k = 0.4211 0.7293 0.1440 (   520 PWs)   bands (ev):

    -4.8650  -2.0444   2.1492   4.6639   5.9719  10.0933  10.4379  13.2479
    15.2823

     the Fermi energy is     8.1509 ev

!    total energy              =     -25.49945548 Ry
     Harris-Foulkes estimate   =     -25.49945548 Ry
     estimated scf accuracy    <          3.2E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.90061087 Ry
     hartree contribution      =       1.18697204 Ry
     xc contribution           =      -6.31753370 Ry
     ewald contribution        =     -27.26958114 Ry
     smearing contrib. (-TS)   =       0.00007645 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00001565
     atom    2 type  1   force =     0.00000000   -0.00000000    0.00001565

     Total force =     0.000022     Total SCF correction =     0.000015
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    1.77
   0.00000578   0.00000000  -0.00000000          0.85      0.00     -0.00
   0.00000000   0.00000578  -0.00000000          0.00      0.85     -0.00
  -0.00000000  -0.00000000   0.00002445         -0.00     -0.00      3.60


     number of scf cycles    =   9
     number of bfgs steps    =   8

     enthalpy old            =     -25.4994459783 Ry
     enthalpy new            =     -25.4994554792 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0056222850 bohr
     new conv_thr            =       0.0000000010 Ry

     new unit-cell volume =    274.28938 a.u.^3 (    40.64549 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593700494  -0.000000000   0.869372458
  -0.296850057   0.514159662   0.869372461
  -0.296850057  -0.514159662   0.869372461

ATOMIC_POSITIONS (crystal)
As       0.272214989   0.272214977   0.272214977
As      -0.272214989  -0.272214977  -0.272214977



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.01645, renormalised to   10.00000

     total cpu time spent up to now is        4.9 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.5

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

     Davidson diagonalization with overlap
     ethr =  9.38E-09,  avg # of iterations =  1.4

     total cpu time spent up to now is        5.0 secs

     total energy              =     -25.49946189 Ry
     Harris-Foulkes estimate   =     -25.50909192 Ry
     estimated scf accuracy    <       0.00000091 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.14E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.1 secs

     total energy              =     -25.49946384 Ry
     Harris-Foulkes estimate   =     -25.49946431 Ry
     estimated scf accuracy    <       0.00000125 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.14E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.1 secs

     total energy              =     -25.49946379 Ry
     Harris-Foulkes estimate   =     -25.49946391 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.90E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.2 secs

     total energy              =     -25.49946378 Ry
     Harris-Foulkes estimate   =     -25.49946381 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.71E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is        5.2 secs

     total energy              =     -25.49946379 Ry
     Harris-Foulkes estimate   =     -25.49946379 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-11,  avg # of iterations =  1.5

     total cpu time spent up to now is        5.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1438 (   531 PWs)   bands (ev):

    -7.1086   1.7962   5.6318   5.6318   6.5561  10.0130  10.5737  10.5737
    14.5429

          k =-0.1404-0.2431 0.2396 (   522 PWs)   bands (ev):

    -6.0860  -0.8357   4.0112   5.6977   8.0700   8.3293   9.0671  11.9149
    13.9495

          k = 0.2807 0.4862-0.0479 (   520 PWs)   bands (ev):

    -4.5584  -3.1822   4.6078   4.7740   6.2602   9.3403   9.6784  10.4528
    15.6736

          k = 0.1404 0.2431 0.0479 (   525 PWs)   bands (ev):

    -6.5299   0.2023   4.7539   5.3392   6.7290   9.4486  10.2586  11.4959
    13.4862

          k =-0.2807 0.0000 0.3355 (   519 PWs)   bands (ev):

    -5.7129  -0.5986   2.9841   4.0627   5.3537  10.2179  11.9842  12.0733
    13.7848

          k = 0.1404 0.7293 0.0479 (   510 PWs)   bands (ev):

    -4.1305  -2.5508   1.8795   2.8788   6.2207   9.9396  12.5263  13.7542
    14.0551

          k = 0.0000 0.4862 0.1438 (   521 PWs)   bands (ev):

    -4.9872  -2.1776   2.8316   4.8059   6.1371   9.4373  11.2019  12.2273
    13.7357

          k = 0.5615 0.0000-0.2396 (   510 PWs)   bands (ev):

    -4.4534  -1.8866   1.8825   3.5292   4.1619   9.8157  13.0016  14.3354
    14.9744

          k = 0.0000 0.0000 0.4313 (   522 PWs)   bands (ev):

    -5.9072  -1.5324   5.8069   5.8069   7.0251   8.5122   8.5122   9.6381
    15.7452

          k = 0.4211 0.7293 0.1438 (   520 PWs)   bands (ev):

    -4.8915  -2.0542   2.1358   4.6484   5.9621  10.0801  10.4132  13.2195
    15.2589

     the Fermi energy is     8.1326 ev

!    total energy              =     -25.49946379 Ry
     Harris-Foulkes estimate   =     -25.49946379 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.87456826 Ry
     hartree contribution      =       1.19252137 Ry
     xc contribution           =      -6.31617112 Ry
     ewald contribution        =     -27.25045874 Ry
     smearing contrib. (-TS)   =       0.00007645 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00027060
     atom    2 type  1   force =     0.00000000    0.00000000    0.00027060

     Total force =     0.000383     Total SCF correction =     0.000017


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    1.11
   0.00000426  -0.00000000  -0.00000000          0.63     -0.00     -0.00
  -0.00000000   0.00000426   0.00000000         -0.00      0.63      0.00
  -0.00000000   0.00000000   0.00001411         -0.00      0.00      2.08


     number of scf cycles    =  10
     number of bfgs steps    =   9

     enthalpy old            =     -25.4994554792 Ry
     enthalpy new            =     -25.4994637914 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0055664058 bohr
     new conv_thr            =       0.0000000010 Ry

     new unit-cell volume =    274.73647 a.u.^3 (    40.71174 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593685521  -0.000000000   0.870833445
  -0.296842571   0.514146695   0.870833447
  -0.296842571  -0.514146695   0.870833447

ATOMIC_POSITIONS (crystal)
As       0.272274708   0.272274696   0.272274696
As      -0.272274708  -0.272274696  -0.272274696



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.01627, renormalised to   10.00000

     total cpu time spent up to now is        5.5 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.4

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

     Davidson diagonalization with overlap
     ethr =  9.05E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.6 secs

     total energy              =     -25.49946516 Ry
     Harris-Foulkes estimate   =     -25.50897545 Ry
     estimated scf accuracy    <       0.00000084 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.38E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.6 secs

     total energy              =     -25.49946707 Ry
     Harris-Foulkes estimate   =     -25.49946750 Ry
     estimated scf accuracy    <       0.00000116 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.38E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.7 secs

     total energy              =     -25.49946703 Ry
     Harris-Foulkes estimate   =     -25.49946712 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.72E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.8 secs

     total energy              =     -25.49946700 Ry
     Harris-Foulkes estimate   =     -25.49946704 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.04E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        5.8 secs

     total energy              =     -25.49946702 Ry
     Harris-Foulkes estimate   =     -25.49946702 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is        5.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1435 (   531 PWs)   bands (ev):

    -7.1196   1.7659   5.6180   5.6180   6.5293   9.9840  10.5498  10.5498
    14.5319

          k =-0.1404-0.2431 0.2392 (   522 PWs)   bands (ev):

    -6.0990  -0.8527   3.9875   5.6762   8.0526   8.3043   9.0560  11.8836
    13.9313

          k = 0.2807 0.4862-0.0478 (   520 PWs)   bands (ev):

    -4.5722  -3.1956   4.5829   4.7557   6.2427   9.3122   9.6620  10.4158
    15.6341

          k = 0.1404 0.2431 0.0478 (   525 PWs)   bands (ev):

    -6.5404   0.1813   4.7400   5.3142   6.7012   9.4226  10.2299  11.4690
    13.4652

          k =-0.2807 0.0000 0.3349 (   519 PWs)   bands (ev):

    -5.7284  -0.6204   2.9667   4.0533   5.3413  10.1968  11.9596  12.0499
    13.7692

          k = 0.1404 0.7294 0.0478 (   510 PWs)   bands (ev):

    -4.1491  -2.5656   1.8694   2.8626   6.1988   9.9211  12.5060  13.7195
    14.0253

          k = 0.0000 0.4862 0.1435 (   521 PWs)   bands (ev):

    -4.9996  -2.1943   2.8155   4.7911   6.1059   9.4122  11.1741  12.2011
    13.7137

          k = 0.5615 0.0000-0.2392 (   510 PWs)   bands (ev):

    -4.4690  -1.9082   1.8722   3.5194   4.1446   9.7908  12.9709  14.3109
    14.9354

          k = 0.0000 0.0000 0.4306 (   522 PWs)   bands (ev):

    -5.9261  -1.5496   5.7926   5.7926   7.0089   8.5016   8.5016   9.6229
    15.7156

          k = 0.4211 0.7294 0.1435 (   520 PWs)   bands (ev):

    -4.9139  -2.0674   2.1244   4.6357   5.9510  10.0652  10.3907  13.1932
    15.2339

     the Fermi energy is     8.1152 ev

!    total energy              =     -25.49946702 Ry
     Harris-Foulkes estimate   =     -25.49946702 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.85079404 Ry
     hartree contribution      =       1.19716323 Ry
     xc contribution           =      -6.31462782 Ry
     ewald contribution        =     -27.23287292 Ry
     smearing contrib. (-TS)   =       0.00007644 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00018966
     atom    2 type  1   force =     0.00000000    0.00000000    0.00018966

     Total force =     0.000268     Total SCF correction =     0.000017


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.21
   0.00000116  -0.00000000  -0.00000000          0.17     -0.00     -0.00
  -0.00000000   0.00000116   0.00000000         -0.00      0.17      0.00
  -0.00000000   0.00000000   0.00000199         -0.00      0.00      0.29


     number of scf cycles    =  11
     number of bfgs steps    =  10

     enthalpy old            =     -25.4994637914 Ry
     enthalpy new            =     -25.4994670164 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0004346788 bohr
     new conv_thr            =       0.0000000010 Ry

     new unit-cell volume =    274.77212 a.u.^3 (    40.71703 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593685121  -0.000000000   0.870947631
  -0.296842371   0.514146348   0.870947634
  -0.296842371  -0.514146348   0.870947634

ATOMIC_POSITIONS (crystal)
As       0.272257059   0.272257047   0.272257047
As      -0.272257059  -0.272257047  -0.272257047



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.00130, renormalised to   10.00000

     total cpu time spent up to now is        6.2 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 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 =  1.74E-10,  avg # of iterations =  3.6

     total cpu time spent up to now is        6.3 secs

     total energy              =     -25.49946713 Ry
     Harris-Foulkes estimate   =     -25.50022515 Ry
     estimated scf accuracy    <          8.6E-09 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.56E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.4 secs

     total energy              =     -25.49946714 Ry
     Harris-Foulkes estimate   =     -25.49946714 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.59E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1435 (   531 PWs)   bands (ev):

    -7.1200   1.7627   5.6176   5.6176   6.5266   9.9832  10.5481  10.5482
    14.5303

          k =-0.1404-0.2431 0.2392 (   522 PWs)   bands (ev):

    -6.0995  -0.8543   3.9858   5.6761   8.0513   8.3020   9.0533  11.8806
    13.9305

          k = 0.2807 0.4862-0.0478 (   520 PWs)   bands (ev):

    -4.5727  -3.1966   4.5809   4.7555   6.2410   9.3104   9.6591  10.4116
    15.6304

          k = 0.1404 0.2431 0.0478 (   525 PWs)   bands (ev):

    -6.5408   0.1798   4.7397   5.3119   6.6991   9.4191  10.2291  11.4660
    13.4625

          k =-0.2807 0.0000 0.3349 (   519 PWs)   bands (ev):

    -5.7289  -0.6228   2.9661   4.0531   5.3390  10.1966  11.9576  12.0479
    13.7662

          k = 0.1404 0.7294 0.0478 (   510 PWs)   bands (ev):

    -4.1498  -2.5668   1.8688   2.8611   6.1968   9.9191  12.5051  13.7169
    14.0220

          k = 0.0000 0.4862 0.1435 (   521 PWs)   bands (ev):

    -5.0002  -2.1953   2.8151   4.7891   6.1038   9.4087  11.1714  12.1997
    13.7118

          k = 0.5615 0.0000-0.2392 (   510 PWs)   bands (ev):

    -4.4697  -1.9091   1.8704   3.5193   4.1425   9.7903  12.9676  14.3070
    14.9314

          k = 0.0000 0.0000 0.4306 (   522 PWs)   bands (ev):

    -5.9266  -1.5524   5.7926   5.7926   7.0088   8.5001   8.5001   9.6208
    15.7135

          k = 0.4211 0.7294 0.1435 (   520 PWs)   bands (ev):

    -4.9144  -2.0698   2.1241   4.6355   5.9495  10.0632  10.3895  13.1916
    15.2312

     the Fermi energy is     8.1140 ev

!    total energy              =     -25.49946714 Ry
     Harris-Foulkes estimate   =     -25.49946714 Ry
     estimated scf accuracy    <          7.1E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.84964540 Ry
     hartree contribution      =       1.19722925 Ry
     xc contribution           =      -6.31443859 Ry
     ewald contribution        =     -27.23197964 Ry
     smearing contrib. (-TS)   =       0.00007644 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00005862
     atom    2 type  1   force =     0.00000000    0.00000000    0.00005862

     Total force =     0.000083     Total SCF correction =     0.000010
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.07
   0.00000043  -0.00000000  -0.00000000          0.06     -0.00     -0.00
  -0.00000000   0.00000043   0.00000000         -0.00      0.06      0.00
  -0.00000000   0.00000000   0.00000058         -0.00      0.00      0.09


     bfgs converged in  12 scf cycles and  11 bfgs steps
     (criteria: energy <  1.0E-05, force <  1.0E-04, cell <  5.0E-01)

     End of BFGS Geometry Optimization

     Final enthalpy =     -25.4994671418 Ry
Begin final coordinates
     new unit-cell volume =    274.77212 a.u.^3 (    40.71703 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593685121  -0.000000000   0.870947631
  -0.296842371   0.514146348   0.870947634
  -0.296842371  -0.514146348   0.870947634

ATOMIC_POSITIONS (crystal)
As       0.272257059   0.272257047   0.272257047
As      -0.272257059  -0.272257047  -0.272257047
End final coordinates



     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         185     185     60                 2337     2337     446
     Max         186     186     61                 2338     2338     447
     Sum         371     371    121                 4675     4675     893



     bravais-lattice index     =            0
     lattice parameter (alat)  =       7.0103  a.u.
     unit-cell volume          =     274.7721 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        10.00
     number of Kohn-Sham states=            9
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-09
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=   7.010336  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) = (   0.593685  -0.000000   0.870948 )  
               a(2) = (  -0.296842   0.514146   0.870948 )  
               a(3) = (  -0.296842  -0.514146   0.870948 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.122930 -0.000000  0.382725 )  
               b(2) = ( -0.561465  0.972486  0.382725 )  
               b(3) = ( -0.561465 -0.972486  0.382725 )  


     PseudoPot. # 1 for As read from file:
     /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
     MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        As             5.00    74.90000     As( 1.00)

     12 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           As  tau(   1) = (   0.0000001   0.0000000   0.7113649  )
         2           As  tau(   2) = (  -0.0000001   0.0000000  -0.7113649  )

     number of k points=    10  Marzari-Vanderbilt smearing, width (Ry)=  0.0050
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.1435218), wk =   0.0625000
        k(    2) = (  -0.1403662  -0.2431214   0.2392031), wk =   0.1875000
        k(    3) = (   0.2807325   0.4862429  -0.0478407), wk =   0.1875000
        k(    4) = (   0.1403662   0.2431214   0.0478406), wk =   0.1875000
        k(    5) = (  -0.2807325   0.0000000   0.3348843), wk =   0.1875000
        k(    6) = (   0.1403662   0.7293643   0.0478406), wk =   0.3750000
        k(    7) = (   0.0000000   0.4862429   0.1435218), wk =   0.3750000
        k(    8) = (   0.5614650   0.0000000  -0.2392031), wk =   0.1875000
        k(    9) = (   0.0000000   0.0000000   0.4305655), wk =   0.0625000
        k(   10) = (   0.4210987   0.7293643   0.1435218), wk =   0.1875000

     Dense  grid:     4675 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       2.08Mb

     Estimated total allocated dynamical RAM >       4.17Mb

     Initial potential from superposition of free atoms

     starting charge    9.99960, renormalised to   10.00000
     Starting wfc are    8 randomized atomic wfcs +    1 random wfc

     Writing output data file pwscf.save

     total cpu time spent up to now is        6.8 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 11.1

     total cpu time spent up to now is        7.1 secs

     total energy              =     -25.50068169 Ry
     Harris-Foulkes estimate   =     -25.50280761 Ry
     estimated scf accuracy    <       0.01040035 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.1 secs

     total energy              =     -25.50080524 Ry
     Harris-Foulkes estimate   =     -25.50099151 Ry
     estimated scf accuracy    <       0.00082266 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.23E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.2 secs

     total energy              =     -25.50084094 Ry
     Harris-Foulkes estimate   =     -25.50086041 Ry
     estimated scf accuracy    <       0.00003689 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.69E-07,  avg # of iterations =  2.1

     total cpu time spent up to now is        7.3 secs

     total energy              =     -25.50085018 Ry
     Harris-Foulkes estimate   =     -25.50085022 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.94E-09,  avg # of iterations =  2.2

     total cpu time spent up to now is        7.4 secs

     total energy              =     -25.50085030 Ry
     Harris-Foulkes estimate   =     -25.50085030 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        7.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1435 (   567 PWs)   bands (ev):

    -7.1197   1.7623   5.6174   5.6174   6.5241   9.9823  10.5476  10.5476
    14.5301

          k =-0.1404-0.2431 0.2392 (   579 PWs)   bands (ev):

    -6.0997  -0.8551   3.9849   5.6754   8.0488   8.2988   9.0528  11.8793
    13.9293

          k = 0.2807 0.4862-0.0478 (   582 PWs)   bands (ev):

    -4.5731  -3.1971   4.5793   4.7544   6.2384   9.3084   9.6580  10.4097
    15.6293

          k = 0.1404 0.2431 0.0478 (   581 PWs)   bands (ev):

    -6.5408   0.1781   4.7389   5.3105   6.6970   9.4175  10.2277  11.4650
    13.4618

          k =-0.2807 0.0000 0.3349 (   579 PWs)   bands (ev):

    -5.7293  -0.6238   2.9653   4.0521   5.3378  10.1952  11.9549  12.0456
    13.7636

          k = 0.1404 0.7294 0.0478 (   579 PWs)   bands (ev):

    -4.1504  -2.5677   1.8677   2.8599   6.1949   9.9170  12.5032  13.7126
    14.0184

          k = 0.0000 0.4862 0.1435 (   574 PWs)   bands (ev):

    -5.0004  -2.1954   2.8143   4.7880   6.1021   9.4073  11.1691  12.1977
    13.7103

          k = 0.5615 0.0000-0.2392 (   585 PWs)   bands (ev):

    -4.4705  -1.9106   1.8691   3.5181   4.1407   9.7886  12.9650  14.3028
    14.9256

          k = 0.0000 0.0000 0.4306 (   592 PWs)   bands (ev):

    -5.9271  -1.5533   5.7910   5.7910   7.0052   8.4994   8.4994   9.6156
    15.7102

          k = 0.4211 0.7294 0.1435 (   583 PWs)   bands (ev):

    -4.9148  -2.0712   2.1231   4.6345   5.9481  10.0620  10.3867  13.1878
    15.2303

     the Fermi energy is     8.1114 ev

!    total energy              =     -25.50085031 Ry
     Harris-Foulkes estimate   =     -25.50085031 Ry
     estimated scf accuracy    <          7.9E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       6.84794426 Ry
     hartree contribution      =       1.19788936 Ry
     xc contribution           =      -6.31478085 Ry
     ewald contribution        =     -27.23197952 Ry
     smearing contrib. (-TS)   =       0.00007644 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.00005381
     atom    2 type  1   force =     0.00000000    0.00000000    0.00005381

     Total force =     0.000076     Total SCF correction =     0.000012
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.06
  -0.00000207  -0.00000000   0.00000000         -0.30     -0.00      0.00
  -0.00000000  -0.00000207  -0.00000000         -0.00     -0.30     -0.00
   0.00000000  -0.00000000   0.00000288          0.00     -0.00      0.42


     Writing output data file pwscf.save

     init_run     :      0.18s CPU      0.19s WALL (       2 calls)
     electrons    :      4.98s CPU      5.05s WALL (      13 calls)
     update_pot   :      0.72s CPU      0.71s WALL (      11 calls)
     forces       :      0.32s CPU      0.33s WALL (      13 calls)
     stress       :      0.67s CPU      0.68s WALL (      13 calls)

     Called by init_run:
     wfcinit      :      0.04s CPU      0.05s WALL (       2 calls)
     potinit      :      0.04s CPU      0.04s WALL (       2 calls)

     Called by electrons:
     c_bands      :      4.23s CPU      4.28s WALL (      78 calls)
     sum_band     :      0.64s CPU      0.66s WALL (      78 calls)
     v_of_rho     :      0.06s CPU      0.07s WALL (      85 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (      78 calls)

     Called by c_bands:
     init_us_2    :      0.08s CPU      0.10s WALL (    1840 calls)
     cegterg      :      4.16s CPU      4.20s WALL (     780 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      3.23s CPU      3.26s WALL (    2565 calls)
     g_psi        :      0.01s CPU      0.01s WALL (    1765 calls)
     cdiaghg      :      0.32s CPU      0.34s WALL (    2375 calls)

     Called by h_psi:
     h_psi:pot    :      3.22s CPU      3.25s WALL (    2565 calls)
     h_psi:calbec :      0.09s CPU      0.09s WALL (    2565 calls)
     vloc_psi     :      3.06s CPU      3.08s WALL (    2565 calls)
     add_vuspsi   :      0.07s CPU      0.07s WALL (    2565 calls)

     General routines
     calbec       :      0.12s CPU      0.13s WALL (    3215 calls)
     fft          :      0.06s CPU      0.06s WALL (     415 calls)
     fftw         :      3.37s CPU      3.37s WALL (   44052 calls)
     davcio       :      0.00s CPU      0.00s WALL (      20 calls)

     Parallel routines
     fft_scatter  :      0.66s CPU      0.59s WALL (   44467 calls)

     PWSCF        :     7.51s CPU         7.61s WALL


   This run was terminated on:  16: 4:37   9Dec2016            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=