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     Program PWSCF v.6.0 (svn rev. 13188M) starts on  9Dec2016 at 16: 4:18 

     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                     =           55


     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)

      cell mass =   0.00700 AMU/(a.u.)^2 

     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

          k = 0.0000 0.0000 0.1535     band energies (ev):

    -7.1053   4.3672   5.8103   5.8103   8.3763  10.9345  11.7163  11.7165
    16.4802

          k =-0.1436-0.2488 0.2558     band energies (ev):

    -6.0372   0.2617   5.2399   5.5079   9.2633  10.3987  11.6105  13.5102
    15.6325

          k = 0.2873 0.4976-0.0512     band energies (ev):

    -4.4678  -2.5869   4.6602   6.0474   7.8159  10.7318  12.4772  13.7299
    17.6612

          k = 0.1436 0.2488 0.0512     band energies (ev):

    -6.4802   1.1693   4.8513   7.0575   8.4284  10.7693  12.3697  13.8791
    15.2959

          k =-0.2873 0.0000 0.3581     band energies (ev):

    -5.6571   0.9853   3.4682   4.1709   7.4349  10.3774  13.6201  13.6879
    16.8165

          k = 0.1436 0.7464 0.0512     band energies (ev):

    -3.9622  -1.9357   2.2453   4.1429   7.9252  11.5628  13.2833  15.6250
    17.2403

          k = 0.0000 0.4976 0.1535     band energies (ev):

    -4.8284  -1.6008   2.9139   6.5815   7.6487  12.2409  12.9988  13.3681
    15.9867

          k = 0.5746 0.0000-0.2558     band energies (ev):

    -4.1784  -1.6215   3.5882   3.6242   5.9359  10.0385  15.7915  17.6326
    18.3762

          k = 0.0000 0.0000 0.4604     band energies (ev):

    -5.9719   0.7085   5.7288   5.7288   7.3743  10.0049  10.0050  11.9991
    17.4354

          k = 0.4309 0.7464 0.1535     band energies (ev):

    -4.9671  -0.1863   2.3479   4.6529   7.4527  11.5755  11.9685  14.4004
    17.7483

     the Fermi energy is     9.6594 ev

     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

          k = 0.0000 0.0000 0.1535     band energies (ev):

    -7.0137   4.5096   5.9379   5.9380   8.4239  11.0299  11.7525  11.7528
    16.5514

          k =-0.1436-0.2488 0.2558     band energies (ev):

    -5.9433   0.3741   5.3357   5.6223   9.2927  10.5195  11.6920  13.5516
    15.7034

          k = 0.2873 0.4976-0.0512     band energies (ev):

    -4.3683  -2.4878   4.7630   6.1415   7.8721  10.8058  12.5735  13.8145
    17.7127

          k = 0.1436 0.2488 0.0512     band energies (ev):

    -6.3873   1.2850   4.9604   7.1599   8.5304  10.7970  12.4586  13.9539
    15.3364

          k =-0.2873 0.0000 0.3581     band energies (ev):

    -5.5615   1.1092   3.5497   4.2736   7.5078  10.4113  13.6941  13.7628
    16.8964

          k = 0.1436 0.7464 0.0512     band energies (ev):

    -3.8591  -1.8288   2.3104   4.2331   8.0395  11.6118  13.3112  15.7095
    17.3372

          k = 0.0000 0.4976 0.1535     band energies (ev):

    -4.7309  -1.4914   2.9825   6.6809   7.7626  12.2948  13.0567  13.4188
    16.0825

          k = 0.5746 0.0000-0.2558     band energies (ev):

    -4.0733  -1.5260   3.6852   3.7196   6.0134  10.0510  15.9000  17.7084
    18.4678

          k = 0.0000 0.0000 0.4604     band energies (ev):

    -5.8779   0.8254   5.8542   5.8542   7.4015  10.0553  10.0553  12.1125
    17.3958

          k = 0.4309 0.7464 0.1535     band energies (ev):

    -4.8694  -0.0638   2.4168   4.7578   7.5018  11.6691  12.0525  14.4660
    17.7736

     the Fermi energy is     9.7511 ev

     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

          k = 0.0000 0.0000 0.1535     band energies (ev):

    -6.9926   4.5239   5.9707   5.9707   8.4385  11.0430  11.7625  11.7627
    16.5646

          k =-0.1436-0.2488 0.2558     band energies (ev):

    -5.9213   0.3955   5.3531   5.6541   9.3020  10.5329  11.7028  13.5658
    15.7173

          k = 0.2873 0.4976-0.0512     band energies (ev):

    -4.3451  -2.4670   4.7919   6.1570   7.8813  10.8175  12.5865  13.8275
    17.7277

          k = 0.1436 0.2488 0.0512     band energies (ev):

    -6.3660   1.3087   4.9895   7.1746   8.5453  10.8072  12.4732  13.9650
    15.3519

          k =-0.2873 0.0000 0.3581     band energies (ev):

    -5.5389   1.1309   3.5673   4.3008   7.5169  10.4233  13.7111  13.7780
    16.9055

          k = 0.1436 0.7464 0.0512     band energies (ev):

    -3.8350  -1.8059   2.3287   4.2478   8.0561  11.6231  13.3242  15.7234
    17.3518

          k = 0.0000 0.4976 0.1535     band energies (ev):

    -4.7087  -1.4680   3.0039   6.6939   7.7803  12.3055  13.0709  13.4313
    16.0978

          k = 0.5746 0.0000-0.2558     band energies (ev):

    -4.0500  -1.5020   3.7113   3.7307   6.0253  10.0602  15.9151  17.7184
    18.4808

          k = 0.0000 0.0000 0.4604     band energies (ev):

    -5.8545   0.8380   5.8879   5.8879   7.4146  10.0646  10.0647  12.1206
    17.3945

          k = 0.4309 0.7464 0.1535     band energies (ev):

    -4.8449  -0.0465   2.4349   4.7864   7.5101  11.6863  12.0669  14.4792
    17.7698

     the Fermi energy is     9.7669 ev

     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

          k = 0.0000 0.0000 0.1535     band energies (ev):

    -6.9950   4.5221   5.9680   5.9680   8.4361  11.0417  11.7606  11.7606
    16.5653

          k =-0.1436-0.2488 0.2558     band energies (ev):

    -5.9239   0.3932   5.3523   5.6512   9.2998  10.5322  11.7019  13.5635
    15.7175

          k = 0.2873 0.4976-0.0512     band energies (ev):

    -4.3479  -2.4692   4.7892   6.1566   7.8804  10.8159  12.5863  13.8273
    17.7266

          k = 0.1436 0.2488 0.0512     band energies (ev):

    -6.3684   1.3057   4.9870   7.1736   8.5449  10.8050  12.4715  13.9624
    15.3511

          k =-0.2873 0.0000 0.3581     band energies (ev):

    -5.5417   1.1282   3.5666   4.2987   7.5170  10.4218  13.7084  13.7757
    16.9058

          k = 0.1436 0.7464 0.0512     band energies (ev):

    -3.8382  -1.8087   2.3276   4.2478   8.0555  11.6209  13.3233  15.7214
    17.3504

          k = 0.0000 0.4976 0.1535     band energies (ev):

    -4.7113  -1.4709   3.0021   6.6940   7.7793  12.3040  13.0682  13.4309
    16.0975

          k = 0.5746 0.0000-0.2558     band energies (ev):

    -4.0530  -1.5051   3.7093   3.7311   6.0253  10.0591  15.9130  17.7163
    18.4790

          k = 0.0000 0.0000 0.4604     band energies (ev):

    -5.8576   0.8380   5.8851   5.8851   7.4112  10.0635  10.0635  12.1212
    17.3937

          k = 0.4309 0.7464 0.1535     band energies (ev):

    -4.8482  -0.0480   2.4343   4.7840   7.5095  11.6840  12.0654  14.4768
    17.7704

     the Fermi energy is     9.7648 ev

     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

     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


     Wentzcovitch Damped Cell Dynamics Minimization:
     convergence thresholds EPSE = 1.00E-05  EPSF = 1.00E-04

     Entering Dynamics;  it =     1   time =  0.00000 pico-seconds

  new lattice vectors (alat unit) :
   0.570824819  -0.000000000   0.795698030
  -0.285412225   0.494348748   0.795698032
  -0.285412225  -0.494348748   0.795698032
  new unit-cell volume =    232.0717 (a.u.)^3
  new positions in cryst coord
As       0.288384589   0.288384588   0.288384588
As      -0.288384589  -0.288384588  -0.288384588
  new positions in cart coord (alat unit)
As       0.000000107   0.000000000   0.688401148
As      -0.000000107   0.000000000  -0.688401148

     Ekin =     0.00000000 Ry    T =    0.0 K  Etot =   -24.60616999
     new unit-cell volume =    232.07175 a.u.^3 (    34.38948 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.570824819  -0.000000000   0.795698030
  -0.285412225   0.494348748   0.795698032
  -0.285412225  -0.494348748   0.795698032

ATOMIC_POSITIONS (crystal)
As       0.288384589   0.288384588   0.288384588
As      -0.288384589  -0.288384588  -0.288384588



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.42698, 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 =  4.0

     total cpu time spent up to now is        0.7 secs

          k = 0.0000 0.0000 0.1571     band energies (ev):

    -6.6557   5.5285   6.6402   6.6402   9.4210  12.0609  12.7038  12.7038
    17.5231

          k =-0.1460-0.2529 0.2618     band energies (ev):

    -5.5325   1.0317   6.1149   6.3540  10.2916  11.5498  12.5318  14.6234
    16.8122

          k = 0.2920 0.5057-0.0524     band energies (ev):

    -3.8917  -1.9559   5.4520   6.9295   8.7841  11.8906  13.4424  14.9085
    18.9510

          k = 0.1460 0.2529 0.0524     band energies (ev):

    -6.0107   2.0290   5.6298   8.0782   9.3945  11.8372  13.5273  14.9819
    16.4534

          k =-0.2920 0.0000 0.3666     band energies (ev):

    -5.1170   1.8754   4.2085   4.8897   8.2876  11.3818  14.7639  14.8371
    17.9804

          k = 0.1460 0.7586 0.0524     band energies (ev):

    -3.3226  -1.2472   2.8708   4.9167   8.8919  12.6019  14.3192  16.8805
    18.5095

          k = 0.0000 0.5057 0.1571     band energies (ev):

    -4.2795  -0.8789   3.6019   7.4643   8.6526  13.2927  14.1679  14.4688
    17.1778

          k = 0.5840 0.0000-0.2618     band energies (ev):

    -3.5616  -0.9080   4.2836   4.3923   6.7503  11.0212  16.9882  18.9471
    19.6791

          k = 0.0000 0.0000 0.4713     band energies (ev):

    -5.4237   1.4627   6.5532   6.5532   8.4547  10.8647  10.8647  13.1786
    18.6554

          k = 0.4380 0.7586 0.1571     band energies (ev):

    -4.3551   0.5760   2.9882   5.4131   8.3311  12.7614  12.9277  15.6085
    18.9035

     the Fermi energy is    10.3543 ev

     total energy              =     -25.42247573 Ry
     Harris-Foulkes estimate   =     -25.06269310 Ry
     estimated scf accuracy    <       0.00179367 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-05,  avg # of iterations =  3.1

     total cpu time spent up to now is        0.8 secs

          k = 0.0000 0.0000 0.1571     band energies (ev):

    -6.5675   5.5396   6.8118   6.8118   9.4992  12.0441  12.7150  12.7150
    17.2948

          k =-0.1460-0.2529 0.2618     band energies (ev):

    -5.4251   1.1214   6.0504   6.5421  10.3081  11.4781  12.4322  14.6629
    16.6494

          k = 0.2920 0.5057-0.0524     band energies (ev):

    -3.7603  -1.8754   5.5978   6.8342   8.7041  11.8809  13.3030  14.7840
    18.8576

          k = 0.1460 0.2529 0.0524     band energies (ev):

    -5.9237   2.1894   5.7607   8.0324   9.3093  11.8589  13.5324  14.9969
    16.3298

          k =-0.2920 0.0000 0.3666     band energies (ev):

    -4.9871   1.9977   4.1386   4.9780   8.1259  11.3335  14.8201  14.9506
    17.7917

          k = 0.1460 0.7586 0.0524     band energies (ev):

    -3.1517  -1.1234   2.8361   4.7809   8.8241  12.6310  14.2257  16.8961
    18.4930

          k = 0.0000 0.5057 0.1571     band energies (ev):

    -4.1709  -0.7349   3.6466   7.2995   8.6321  13.2470  14.2409  14.3494
    17.0654

          k = 0.5840 0.0000-0.2618     band energies (ev):

    -3.4155  -0.7421   4.1996   4.3622   6.6165  10.9346  17.0251  18.9200
    19.7283

          k = 0.0000 0.0000 0.4713     band energies (ev):

    -5.2669   1.3132   6.7218   6.7218   8.5843  10.8029  10.8029  12.9831
    18.4646

          k = 0.4380 0.7586 0.1571     band energies (ev):

    -4.1629   0.5572   2.9170   5.5267   8.2246  12.8341  12.9155  15.6641
    18.6670

     the Fermi energy is    10.3708 ev

     total energy              =     -25.42508624 Ry
     Harris-Foulkes estimate   =     -25.42556006 Ry
     estimated scf accuracy    <       0.00109863 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

          k = 0.0000 0.0000 0.1571     band energies (ev):

    -6.6069   5.5252   6.7614   6.7614   9.4565  12.0250  12.6836  12.6836
    17.2978

          k =-0.1460-0.2529 0.2618     band energies (ev):

    -5.4672   1.0859   6.0351   6.4872  10.2750  11.4715  12.4246  14.6241
    16.6440

          k = 0.2920 0.5057-0.0524     band energies (ev):

    -3.8057  -1.9116   5.5487   6.8237   8.6898  11.8575  13.3012  14.7774
    18.8375

          k = 0.1460 0.2529 0.0524     band energies (ev):

    -5.9628   2.1430   5.7149   8.0183   9.3004  11.8237  13.5087  14.9715
    16.3099

          k =-0.2920 0.0000 0.3666     band energies (ev):

    -5.0325   1.9606   4.1198   4.9380   8.1268  11.3065  14.7861  14.9055
    17.7965

          k = 0.1460 0.7586 0.0524     band energies (ev):

    -3.2024  -1.1658   2.8118   4.7760   8.8142  12.5978  14.2040  16.8689
    18.4729

          k = 0.0000 0.5057 0.1571     band energies (ev):

    -4.2127  -0.7798   3.6095   7.3019   8.6149  13.2270  14.2030  14.3310
    17.0587

          k = 0.5840 0.0000-0.2618     band energies (ev):

    -3.4617  -0.7940   4.2069   4.3231   6.6115  10.9110  16.9996  18.9011
    19.6966

          k = 0.0000 0.0000 0.4713     band energies (ev):

    -5.3169   1.3168   6.6705   6.6705   8.5289  10.7852  10.7852  12.9977
    18.4512

          k = 0.4380 0.7586 0.1571     band energies (ev):

    -4.2181   0.5434   2.8947   5.4826   8.2129  12.7991  12.8935  15.6292
    18.6698

     the Fermi energy is    10.3377 ev

     total energy              =     -25.42506003 Ry
     Harris-Foulkes estimate   =     -25.42514416 Ry
     estimated scf accuracy    <       0.00020019 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

          k = 0.0000 0.0000 0.1571     band energies (ev):

    -6.6246   5.5135   6.7391   6.7391   9.4393  12.0145  12.6702  12.6703
    17.2972

          k =-0.1460-0.2529 0.2618     band energies (ev):

    -5.4860   1.0687   6.0264   6.4637  10.2613  11.4643  12.4183  14.6085
    16.6397

          k = 0.2920 0.5057-0.0524     band energies (ev):

    -3.8258  -1.9285   5.5277   6.8168   8.6819  11.8459  13.2968  14.7718
    18.8288

          k = 0.1460 0.2529 0.0524     band energies (ev):

    -5.9803   2.1217   5.6948   8.0091   9.2935  11.8097  13.4961  14.9586
    16.3022

          k =-0.2920 0.0000 0.3666     band energies (ev):

    -5.0525   1.9419   4.1107   4.9202   8.1239  11.2960  14.7704  14.8862
    17.7947

          k = 0.1460 0.7586 0.0524     band energies (ev):

    -3.2247  -1.1852   2.8009   4.7712   8.8062  12.5836  14.1953  16.8556
    18.4613

          k = 0.0000 0.5057 0.1571     band energies (ev):

    -4.2315  -0.8003   3.5940   7.2992   8.6043  13.2173  14.1867  14.3231
    17.0526

          k = 0.5840 0.0000-0.2618     band energies (ev):

    -3.4824  -0.8162   4.2058   4.3059   6.6068  10.9023  16.9855  18.8907
    19.6809

          k = 0.0000 0.0000 0.4713     band energies (ev):

    -5.3385   1.3136   6.6481   6.6481   8.5081  10.7763  10.7763  12.9979
    18.4470

          k = 0.4380 0.7586 0.1571     band energies (ev):

    -4.2417   0.5332   2.8851   5.4634   8.2064  12.7829  12.8819  15.6137
    18.6694

     the Fermi energy is    10.3240 ev

     total energy              =     -25.42505129 Ry
     Harris-Foulkes estimate   =     -25.42507296 Ry
     estimated scf accuracy    <       0.00003656 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.66E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.9 secs

          k = 0.0000 0.0000 0.1571     band energies (ev):

    -6.6378   5.5045   6.7224   6.7224   9.4267  12.0066  12.6602  12.6602
    17.2967

          k =-0.1460-0.2529 0.2618     band energies (ev):

    -5.5000   1.0558   6.0198   6.4462  10.2511  11.4587  12.4134  14.5969
    16.6364

          k = 0.2920 0.5057-0.0524     band energies (ev):

    -3.8408  -1.9412   5.5119   6.8116   8.6758  11.8372  13.2934  14.7674
    18.8221

          k = 0.1460 0.2529 0.0524     band energies (ev):

    -5.9935   2.1057   5.6798   8.0021   9.2882  11.7994  13.4866  14.9486
    16.2966

          k =-0.2920 0.0000 0.3666     band energies (ev):

    -5.0674   1.9278   4.1039   4.9070   8.1217  11.2882  14.7585  14.8718
    17.7931

          k = 0.1460 0.7586 0.0524     band energies (ev):

    -3.2413  -1.1997   2.7928   4.7675   8.8001  12.5729  14.1889  16.8456
    18.4526

          k = 0.0000 0.5057 0.1571     band energies (ev):

    -4.2455  -0.8157   3.5823   7.2970   8.5963  13.2099  14.1744  14.3174
    17.0478

          k = 0.5840 0.0000-0.2618     band energies (ev):

    -3.4979  -0.8327   4.2048   4.2930   6.6033  10.8959  16.9747  18.8828
    19.6690

          k = 0.0000 0.0000 0.4713     band energies (ev):

    -5.3546   1.3109   6.6313   6.6313   8.4928  10.7695  10.7695  12.9978
    18.4441

          k = 0.4380 0.7586 0.1571     band energies (ev):

    -4.2593   0.5253   2.8781   5.4490   8.2015  12.7707  12.8731  15.6021
    18.6690

     the Fermi energy is    10.3138 ev

     total energy              =     -25.42506443 Ry
     Harris-Foulkes estimate   =     -25.42506464 Ry
     estimated scf accuracy    <       0.00000106 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-08,  avg # of iterations =  1.1

     total cpu time spent up to now is        1.0 secs

          k = 0.0000 0.0000 0.1571     band energies (ev):

    -6.6374   5.5046   6.7229   6.7229   9.4271  12.0067  12.6606  12.6606
    17.2966

          k =-0.1460-0.2529 0.2618     band energies (ev):

    -5.4995   1.0561   6.0199   6.4468  10.2515  11.4586  12.4134  14.5973
    16.6363

          k = 0.2920 0.5057-0.0524     band energies (ev):

    -3.8403  -1.9409   5.5125   6.8116   8.6760  11.8374  13.2934  14.7674
    18.8223

          k = 0.1460 0.2529 0.0524     band energies (ev):

    -5.9931   2.1062   5.6803   8.0022   9.2882  11.7997  13.4868  14.9489
    16.2968

          k =-0.2920 0.0000 0.3666     band energies (ev):

    -5.0669   1.9282   4.1041   4.9074   8.1216  11.2885  14.7589  14.8722
    17.7930

          k = 0.1460 0.7586 0.0524     band energies (ev):

    -3.2407  -1.1992   2.7930   4.7675   8.8001  12.5733  14.1892  16.8458
    18.4527

          k = 0.0000 0.5057 0.1571     band energies (ev):

    -4.2450  -0.8152   3.5828   7.2969   8.5964  13.2101  14.1748  14.3176
    17.0478

          k = 0.5840 0.0000-0.2618     band energies (ev):

    -3.4974  -0.8321   4.2046   4.2935   6.6032  10.8961  16.9750  18.8830
    19.6693

          k = 0.0000 0.0000 0.4713     band energies (ev):

    -5.3540   1.3107   6.6319   6.6319   8.4933  10.7697  10.7697  12.9974
    18.4442

          k = 0.4380 0.7586 0.1571     band energies (ev):

    -4.2587   0.5254   2.8783   5.4495   8.2015  12.7710  12.8734  15.6025
    18.6689

     the Fermi energy is    10.3141 ev

     total energy              =     -25.42506416 Ry
     Harris-Foulkes estimate   =     -25.42506445 Ry
     estimated scf accuracy    <       0.00000055 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.49E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1571 (   531 PWs)   bands (ev):

    -6.6361   5.5052   6.7246   6.7246   9.4282  12.0072  12.6617  12.6617
    17.2965

          k =-0.1460-0.2529 0.2618 (   522 PWs)   bands (ev):

    -5.4981   1.0573   6.0204   6.4486  10.2525  11.4589  12.4138  14.5985
    16.6365

          k = 0.2920 0.5057-0.0524 (   520 PWs)   bands (ev):

    -3.8388  -1.9396   5.5141   6.8119   8.6764  11.8382  13.2936  14.7677
    18.8229

          k = 0.1460 0.2529 0.0524 (   525 PWs)   bands (ev):

    -5.9918   2.1078   5.6818   8.0027   9.2884  11.8008  13.4877  14.9499
    16.2973

          k =-0.2920 0.0000 0.3666 (   519 PWs)   bands (ev):

    -5.0654   1.9295   4.1046   4.9088   8.1216  11.2892  14.7602  14.8737
    17.7928

          k = 0.1460 0.7586 0.0524 (   510 PWs)   bands (ev):

    -3.2390  -1.1978   2.7938   4.7676   8.8005  12.5743  14.1898  16.8468
    18.4535

          k = 0.0000 0.5057 0.1571 (   521 PWs)   bands (ev):

    -4.2437  -0.8137   3.5839   7.2968   8.5970  13.2107  14.1761  14.3181
    17.0481

          k = 0.5840 0.0000-0.2618 (   510 PWs)   bands (ev):

    -3.4959  -0.8304   4.2044   4.2948   6.6033  10.8968  16.9761  18.8836
    19.6704

          k = 0.0000 0.0000 0.4713 (   522 PWs)   bands (ev):

    -5.3524   1.3107   6.6336   6.6336   8.4949  10.7704  10.7704  12.9970
    18.4444

          k = 0.4380 0.7586 0.1571 (   520 PWs)   bands (ev):

    -4.2569   0.5260   2.8789   5.4509   8.2019  12.7721  12.8742  15.6036
    18.6687

     the Fermi energy is    10.3152 ev

!    total energy              =     -25.42506423 Ry
     Harris-Foulkes estimate   =     -25.42506423 Ry
     estimated scf accuracy    <          4.1E-10 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   -0.13711525
     atom    2 type  1   force =     0.00000000    0.00000000    0.13711525

     Total force =     0.193910     Total SCF correction =     0.000003


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  299.75
   0.00234151   0.00000000  -0.00000000        344.45      0.00     -0.00
   0.00000000   0.00234151  -0.00000000          0.00    344.45     -0.00
  -0.00000000  -0.00000000   0.00142992         -0.00     -0.00    210.35


     Entering Dynamics;  it =     2   time =  0.00726 pico-seconds

  new lattice vectors (alat unit) :
   0.551681110  -0.000000000   0.751614485
  -0.275840388   0.477769811   0.751614495
  -0.275840388  -0.477769811   0.751614495
  new unit-cell volume =    204.7574 (a.u.)^3
  new positions in cryst coord
As       0.283816710   0.283816707   0.283816707
As      -0.283816710  -0.283816707  -0.283816707
  new positions in cart coord (alat unit)
As       0.000000097  -0.000000000   0.639962252
As      -0.000000097   0.000000000  -0.639962252

     Ekin =     0.03044417 Ry    T = 1068.2 K  Etot =   -24.60582408
     new unit-cell volume =    204.75743 a.u.^3 (    30.34192 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.551681110  -0.000000000   0.751614485
  -0.275840388   0.477769811   0.751614495
  -0.275840388  -0.477769811   0.751614495

ATOMIC_POSITIONS (crystal)
As       0.283816710   0.283816707   0.283816707
As      -0.283816710  -0.283816707  -0.283816707



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    8.66607, renormalised to   10.00000

     total cpu time spent up to now is        1.2 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 =  5.3

     total cpu time spent up to now is        1.3 secs

          k = 0.0000 0.0000 0.1663     band energies (ev):

    -5.6690   8.0159   8.5086   8.5086  11.9855  14.6680  15.0647  15.0647
    19.5482

          k =-0.1511-0.2616 0.2772     band energies (ev):

    -4.3981   2.6791   8.0240   8.3744  12.6926  14.0793  14.3833  17.2349
    19.3732

          k = 0.3021 0.5233-0.0554     band energies (ev):

    -2.5943  -0.5776   7.3163   8.7952  10.9072  14.6172  15.3456  17.5419
    21.8794

          k = 0.1511 0.2616 0.0554     band energies (ev):

    -4.9902   3.9869   7.3934  10.2297  11.5243  14.4900  16.1563  17.5093
    19.0454

          k =-0.3021 0.0000 0.3881     band energies (ev):

    -3.8643   3.8773   5.7797   6.4530   9.9793  13.7038  17.2295  17.7014
    20.3536

          k = 0.1511 0.7849 0.0554     band energies (ev):

    -1.7966   0.2786   4.2086   6.4697  10.9275  14.9606  16.6325  19.8117
    21.3476

          k = 0.0000 0.5233 0.1663     band energies (ev):

    -3.0640   0.7553   5.2055   9.1717  10.9003  15.6125  16.8863  17.0180
    19.7274

          k = 0.6042 0.0000-0.2772     band energies (ev):

    -2.1454   0.8035   5.8042   5.8195   8.4107  13.3679  19.6479  21.8294
    22.6384

          k = 0.0000 0.0000 0.4989     band energies (ev):

    -4.0940   2.8646   8.4070   8.4070  11.0896  12.7215  12.7215  15.5469
    21.5982

          k = 0.4532 0.7849 0.1663     band energies (ev):

    -2.8249   2.0722   4.3126   7.1161  10.1915  14.9712  15.4810  18.5000
    21.3792

     the Fermi energy is    12.7226 ev

     total energy              =     -25.36415681 Ry
     Harris-Foulkes estimate   =     -24.44605910 Ry
     estimated scf accuracy    <       0.00990074 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.90E-05,  avg # of iterations =  2.9

     total cpu time spent up to now is        1.4 secs

          k = 0.0000 0.0000 0.1663     band energies (ev):

    -5.6431   7.8747   8.7326   8.7326  12.0600  14.5190  14.9599  14.9600
    18.9777

          k =-0.1511-0.2616 0.2772     band energies (ev):

    -4.3349   2.7120   7.7941   8.6576  12.5317  13.8479  14.0300  17.1360
    19.0158

          k = 0.3021 0.5233-0.0554     band energies (ev):

    -2.4802  -0.5693   7.4888   8.5090  10.5908  14.4696  14.9588  17.2297
    21.5805

          k = 0.1511 0.2616 0.0554     band energies (ev):

    -4.9666   4.1805   7.5274   9.9707  11.2531  14.3818  16.0653  17.3807
    18.7529

          k =-0.3021 0.0000 0.3881     band energies (ev):

    -3.7537   3.9723   5.5781   6.4926   9.5057  13.4197  17.2200  17.8399
    19.8714

          k = 0.1511 0.7849 0.0554     band energies (ev):

    -1.5813   0.3762   3.9832   6.0865  10.7017  14.8677  16.2758  19.7488
    21.2656

          k = 0.0000 0.5233 0.1663     band energies (ev):

    -2.9974   0.8977   5.1815   8.6912  10.7825  15.3699  16.5159  17.0739
    19.4105

          k = 0.6042 0.0000-0.2772     band energies (ev):

    -1.9976   1.0211   5.2894   5.8245   8.0406  13.0253  19.6107  21.5895
    22.7682

          k = 0.0000 0.0000 0.4989     band energies (ev):

    -3.9203   2.4450   8.6253   8.6253  11.2136  12.4605  12.4605  14.9428
    21.1677

          k = 0.4532 0.7849 0.1663     band energies (ev):

    -2.5500   1.8050   4.1124   7.2077   9.8378  14.8346  15.5004  18.4780
    20.7898

     the Fermi energy is    12.5243 ev

     total energy              =     -25.37485806 Ry
     Harris-Foulkes estimate   =     -25.37666368 Ry
     estimated scf accuracy    <       0.00394884 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.95E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

          k = 0.0000 0.0000 0.1663     band energies (ev):

    -5.7109   7.8598   8.6413   8.6413  11.9748  14.4785  14.9061  14.9062
    18.9887

          k =-0.1511-0.2616 0.2772     band energies (ev):

    -4.4081   2.6524   7.7652   8.5512  12.4881  13.8302  14.0328  17.0683
    19.0006

          k = 0.3021 0.5233-0.0554     band energies (ev):

    -2.5615  -0.6287   7.3988   8.4861  10.5773  14.4275  14.9634  17.2166
    21.5424

          k = 0.1511 0.2616 0.0554     band energies (ev):

    -5.0338   4.0958   7.4461   9.9537  11.2397  14.3194  16.0298  17.3484
    18.7026

          k =-0.3021 0.0000 0.3881     band energies (ev):

    -3.8337   3.9157   5.5293   6.4236   9.5229  13.3739  17.1618  17.7473
    19.8924

          k = 0.1511 0.7849 0.0554     band energies (ev):

    -1.6761   0.3030   3.9480   6.0812  10.6847  14.8111  16.2448  19.6956
    21.2273

          k = 0.0000 0.5233 0.1663     band energies (ev):

    -3.0704   0.8189   5.1129   8.7065  10.7484  15.3443  16.4878  16.9940
    19.4054

          k = 0.6042 0.0000-0.2772     band energies (ev):

    -2.0796   0.9189   5.3181   5.7573   8.0345  12.9865  19.5700  21.5646
    22.6953

          k = 0.0000 0.0000 0.4989     band energies (ev):

    -4.0114   2.4584   8.5298   8.5298  11.0994  12.4388  12.4388  14.9943
    21.1383

          k = 0.4532 0.7849 0.1663     band energies (ev):

    -2.6578   1.8079   4.0579   7.1300   9.8255  14.8006  15.4328  18.4154
    20.8042

     the Fermi energy is    12.4877 ev

     total energy              =     -25.37485207 Ry
     Harris-Foulkes estimate   =     -25.37511604 Ry
     estimated scf accuracy    <       0.00054164 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.42E-06,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.5 secs

          k = 0.0000 0.0000 0.1663     band energies (ev):

    -5.7431   7.8407   8.5982   8.5983  11.9385  14.4572  14.8819  14.8819
    18.9893

          k =-0.1511-0.2616 0.2772     band energies (ev):

    -4.4424   2.6211   7.7479   8.5040  12.4673  13.8144  14.0252  17.0416
    18.9887

          k = 0.3021 0.5233-0.0554     band energies (ev):

    -2.5989  -0.6589   7.3582   8.4717  10.5659  14.4058  14.9566  17.2041
    21.5258

          k = 0.1511 0.2616 0.0554     band energies (ev):

    -5.0658   4.0548   7.4082   9.9394  11.2260  14.2946  16.0062  17.3274
    18.6837

          k =-0.3021 0.0000 0.3881     band energies (ev):

    -3.8707   3.8824   5.5078   6.3910   9.5217  13.3573  17.1326  17.7072
    19.8908

          k = 0.1511 0.7849 0.0554     band energies (ev):

    -1.7192   0.2674   3.9305   6.0729  10.6686  14.7859  16.2321  19.6690
    21.2025

          k = 0.0000 0.5233 0.1663     band energies (ev):

    -3.1048   0.7808   5.0831   8.7046  10.7260  15.3287  16.4763  16.9588
    19.3941

          k = 0.6042 0.0000-0.2772     band energies (ev):

    -2.1184   0.8749   5.3197   5.7258   8.0257  12.9730  19.5436  21.5478
    22.6580

          k = 0.0000 0.0000 0.4989     band energies (ev):

    -4.0522   2.4536   8.4863   8.4863  11.0576  12.4247  12.4247  15.0023
    21.1283

          k = 0.4532 0.7849 0.1663     band energies (ev):

    -2.7049   1.7968   4.0354   7.0942   9.8156  14.7793  15.4009  18.3863
    20.8060

     the Fermi energy is    12.4693 ev

     total energy              =     -25.37489136 Ry
     Harris-Foulkes estimate   =     -25.37490978 Ry
     estimated scf accuracy    <       0.00003256 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.26E-07,  avg # of iterations =  2.9

     total cpu time spent up to now is        1.5 secs

          k = 0.0000 0.0000 0.1663     band energies (ev):

    -5.7544   7.8329   8.5832   8.5832  11.9261  14.4494  14.8737  14.8737
    18.9889

          k =-0.1511-0.2616 0.2772     band energies (ev):

    -4.4543   2.6098   7.7414   8.4877  12.4601  13.8081  14.0218  17.0327
    18.9840

          k = 0.3021 0.5233-0.0554     band energies (ev):

    -2.6119  -0.6696   7.3443   8.4662  10.5616  14.3981  14.9535  17.1992
    21.5200

          k = 0.1511 0.2616 0.0554     band energies (ev):

    -5.0770   4.0404   7.3950   9.9339  11.2204  14.2863  15.9973  17.3197
    18.6772

          k =-0.3021 0.0000 0.3881     band energies (ev):

    -3.8835   3.8702   5.5003   6.3796   9.5204  13.3519  17.1223  17.6935
    19.8893

          k = 0.1511 0.7849 0.0554     band energies (ev):

    -1.7342   0.2548   3.9244   6.0694  10.6622  14.7771  16.2279  19.6595
    21.1932

          k = 0.0000 0.5233 0.1663     band energies (ev):

    -3.1168   0.7675   5.0730   8.7031  10.7176  15.3230  16.4725  16.9468
    19.3894

          k = 0.6042 0.0000-0.2772     band energies (ev):

    -2.1319   0.8599   5.3193   5.7148   8.0222  12.9688  19.5337  21.5414
    22.6446

          k = 0.0000 0.0000 0.4989     band energies (ev):

    -4.0663   2.4509   8.4712   8.4712  11.0439  12.4195  12.4195  15.0036
    21.1254

          k = 0.4532 0.7849 0.1663     band energies (ev):

    -2.7210   1.7918   4.0278   7.0818   9.8119  14.7715  15.3896  18.3761
    20.8064

     the Fermi energy is    12.4628 ev

     total energy              =     -25.37491194 Ry
     Harris-Foulkes estimate   =     -25.37491243 Ry
     estimated scf accuracy    <       0.00000265 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-08,  avg # of iterations =  1.1

     total cpu time spent up to now is        1.6 secs

          k = 0.0000 0.0000 0.1663     band energies (ev):

    -5.7538   7.8330   8.5840   8.5840  11.9267  14.4495  14.8742  14.8743
    18.9888

          k =-0.1511-0.2616 0.2772     band energies (ev):

    -4.4537   2.6103   7.7416   8.4886  12.4604  13.8081  14.0218  17.0332
    18.9841

          k = 0.3021 0.5233-0.0554     band energies (ev):

    -2.6112  -0.6691   7.3451   8.4663  10.5616  14.3984  14.9534  17.1993
    21.5203

          k = 0.1511 0.2616 0.0554     band energies (ev):

    -5.0765   4.0411   7.3957   9.9339  11.2204  14.2868  15.9976  17.3201
    18.6775

          k =-0.3021 0.0000 0.3881     band energies (ev):

    -3.8829   3.8707   5.5006   6.3802   9.5202  13.3522  17.1228  17.6942
    19.8890

          k = 0.1511 0.7849 0.0554     band energies (ev):

    -1.7334   0.2554   3.9246   6.0693  10.6622  14.7776  16.2281  19.6599
    21.1935

          k = 0.0000 0.5233 0.1663     band energies (ev):

    -3.1163   0.7681   5.0736   8.7028  10.7178  15.3232  16.4727  16.9474
    19.3894

          k = 0.6042 0.0000-0.2772     band energies (ev):

    -2.1313   0.8607   5.3190   5.7154   8.0221  12.9690  19.5341  21.5415
    22.6452

          k = 0.0000 0.0000 0.4989     band energies (ev):

    -4.0655   2.4507   8.4720   8.4720  11.0447  12.4198  12.4198  15.0030
    21.1255

          k = 0.4532 0.7849 0.1663     band energies (ev):

    -2.7201   1.7918   4.0282   7.0825   9.8119  14.7718  15.3901  18.3766
    20.8063

     the Fermi energy is    12.4631 ev

     total energy              =     -25.37491113 Ry
     Harris-Foulkes estimate   =     -25.37491197 Ry
     estimated scf accuracy    <       0.00000152 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-08,  avg # of iterations =  1.9

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1663 (   531 PWs)   bands (ev):

    -5.7519   7.8338   8.5867   8.5867  11.9288  14.4505  14.8759  14.8759
    18.9886

          k =-0.1511-0.2616 0.2772 (   522 PWs)   bands (ev):

    -4.4517   2.6122   7.7424   8.4916  12.4616  13.8087  14.0221  17.0348
    18.9847

          k = 0.3021 0.5233-0.0554 (   520 PWs)   bands (ev):

    -2.6089  -0.6673   7.3477   8.4669  10.5621  14.3995  14.9537  17.1999
    21.5213

          k = 0.1511 0.2616 0.0554 (   525 PWs)   bands (ev):

    -5.0746   4.0436   7.3981   9.9345  11.2210  14.2884  15.9990  17.3214
    18.6787

          k =-0.3021 0.0000 0.3881 (   519 PWs)   bands (ev):

    -3.8806   3.8726   5.5018   6.3822   9.5200  13.3532  17.1247  17.6967
    19.8887

          k = 0.1511 0.7849 0.0554 (   510 PWs)   bands (ev):

    -1.7307   0.2575   3.9256   6.0696  10.6629  14.7791  16.2289  19.6614
    21.1949

          k = 0.0000 0.5233 0.1663 (   521 PWs)   bands (ev):

    -3.1142   0.7704   5.0754   8.7026  10.7189  15.3240  16.4734  16.9497
    19.3898

          k = 0.6042 0.0000-0.2772 (   510 PWs)   bands (ev):

    -2.1289   0.8635   5.3185   5.7173   8.0223  12.9699  19.5357  21.5422
    22.6474

          k = 0.0000 0.0000 0.4989 (   522 PWs)   bands (ev):

    -4.0630   2.4506   8.4748   8.4748  11.0473  12.4206  12.4206  15.0018
    21.1260

          k = 0.4532 0.7849 0.1663 (   520 PWs)   bands (ev):

    -2.7171   1.7922   4.0295   7.0847   9.8123  14.7730  15.3919  18.3783
    20.8060

     the Fermi energy is    12.4642 ev

!    total energy              =     -25.37491132 Ry
     Harris-Foulkes estimate   =     -25.37491132 Ry
     estimated scf accuracy    <          9.4E-10 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   -0.15958269
     atom    2 type  1   force =     0.00000000    0.00000000    0.15958269

     Total force =     0.225684     Total SCF correction =     0.000013


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  521.41
   0.00397380   0.00000000  -0.00000000        584.57      0.00     -0.00
   0.00000000   0.00397380   0.00000000          0.00    584.57      0.00
  -0.00000000   0.00000000   0.00268583         -0.00      0.00    395.10


     Entering Dynamics;  it =     3   time =  0.01452 pico-seconds

  new lattice vectors (alat unit) :
   0.557932585   0.000000000   0.696912156
  -0.278966135   0.483183745   0.696912182
  -0.278966135  -0.483183745   0.696912182
  new unit-cell volume =    194.1824 (a.u.)^3
  new positions in cryst coord
As       0.275029838   0.275029831   0.275029831
As      -0.275029838  -0.275029831  -0.275029831
  new positions in cart coord (alat unit)
As       0.000000090  -0.000000000   0.575014916
As      -0.000000090   0.000000000  -0.575014916

     Ekin =     0.07434158 Ry    T = 1838.3 K  Etot =   -24.60461326
     new unit-cell volume =    194.18238 a.u.^3 (    28.77486 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.557932585   0.000000000   0.696912156
  -0.278966135   0.483183745   0.696912182
  -0.278966135  -0.483183745   0.696912182

ATOMIC_POSITIONS (crystal)
As       0.275029838   0.275029831   0.275029831
As      -0.275029838  -0.275029831  -0.275029831



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.45543, renormalised to   10.00000

     total cpu time spent up to now is        1.8 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 =  6.8

     total cpu time spent up to now is        1.9 secs

          k = 0.0000-0.0000 0.1794     band energies (ev):

    -4.9752   9.2307   9.4674   9.4674  13.0711  16.1679  16.2675  16.2675
    19.2920

          k =-0.1494-0.2587 0.2989     band energies (ev):

    -3.5642   3.2402   9.5438  10.0987  13.2744  14.0783  14.8455  18.0750
    19.4506

          k = 0.2987 0.5174-0.0598     band energies (ev):

    -1.7979   0.1432   8.6889   9.9482  11.3041  15.4516  16.1396  19.3039
    22.9583

          k = 0.1494 0.2587 0.0598     band energies (ev):

    -4.3621   5.1013   8.3394  10.7998  12.6700  16.4332  17.1952  18.6253
    20.2153

          k =-0.2987-0.0000 0.4185     band energies (ev):

    -2.8054   4.9491   6.7909   6.9652   9.8934  14.8349  18.0287  18.4456
    20.0050

          k = 0.1494 0.7761 0.0598     band energies (ev):

    -0.4495   0.9895   4.6345   7.1662  11.7472  15.2511  17.3178  21.4532
    22.3631

          k = 0.0000 0.5174 0.1794     band energies (ev):

    -2.3426   1.6628   6.3831   9.3520  12.4730  16.2251  18.1223  18.4157
    20.3657

          k = 0.5974 0.0000-0.2989     band energies (ev):

    -1.1658   2.4035   5.6817   6.3624   8.6798  15.0622  20.5949  22.0592
    23.5949

          k = 0.0000-0.0000 0.5381     band energies (ev):

    -2.6888   3.3801   9.3582   9.3582  11.6943  12.7256  12.7256  15.0607
    23.0572

          k = 0.4481 0.7761 0.1794     band energies (ev):

    -1.0172   2.2436   4.8900   7.9236  10.0708  15.0595  16.1283  19.7436
    22.0671

     the Fermi energy is    13.2673 ev

     total energy              =     -25.37643938 Ry
     Harris-Foulkes estimate   =     -24.97008379 Ry
     estimated scf accuracy    <       0.00118495 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-05,  avg # of iterations =  2.6

     total cpu time spent up to now is        2.0 secs

          k = 0.0000-0.0000 0.1794     band energies (ev):

    -5.0553   9.1483   9.4399   9.4399  13.0146  16.0513  16.1690  16.1690
    19.0563

          k =-0.1494-0.2587 0.2989     band energies (ev):

    -3.6351   3.1656   9.4328  10.1132  13.1434  13.8971  14.7233  17.9249
    19.2432

          k = 0.2987 0.5174-0.0598     band energies (ev):

    -1.8559   0.0610   8.6501   9.8268  11.1247  15.2959  16.0278  19.1939
    22.8344

          k = 0.1494 0.2587 0.0598     band energies (ev):

    -4.4422   5.0735   8.2872  10.6490  12.5251  16.3889  17.0899  18.5177
    20.0558

          k =-0.2987-0.0000 0.4185     band energies (ev):

    -2.8640   4.9013   6.6878   6.8852   9.6818  14.6800  17.9473  18.4081
    19.7783

          k = 0.1494 0.7761 0.0598     band energies (ev):

    -0.4691   0.9247   4.4809   7.0046  11.6328  15.1524  17.1113  21.4040
    22.2931

          k = 0.0000 0.5174 0.1794     band energies (ev):

    -2.4118   1.6118   6.3055   9.1480  12.3896  16.1061  18.0718  18.2312
    20.1957

          k = 0.5974 0.0000-0.2989     band energies (ev):

    -1.2146   2.4095   5.4524   6.2776   8.5079  14.8901  20.5282  21.9302
    23.5957

          k = 0.0000-0.0000 0.5381     band energies (ev):

    -2.7285   3.2197   9.3284   9.3284  11.6617  12.5763  12.5763  14.7745
    22.8767

          k = 0.4481 0.7761 0.1794     band energies (ev):

    -1.0053   2.0812   4.7634   7.8559   9.8931  14.9530  16.0521  19.6434
    21.8498

     the Fermi energy is    13.1341 ev

     total energy              =     -25.37734819 Ry
     Harris-Foulkes estimate   =     -25.37752852 Ry
     estimated scf accuracy    <       0.00042292 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.23E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

          k = 0.0000-0.0000 0.1794     band energies (ev):

    -5.0746   9.1329   9.4134   9.4134  12.9931  16.0368  16.1532  16.1532
    19.0568

          k =-0.1494-0.2587 0.2989     band energies (ev):

    -3.6558   3.1465   9.4189  10.0795  13.1324  13.8951  14.7115  17.9123
    19.2393

          k = 0.2987 0.5174-0.0598     band energies (ev):

    -1.8786   0.0430   8.6247   9.8128  11.1220  15.2889  16.0136  19.1799
    22.8174

          k = 0.1494 0.2587 0.0598     band energies (ev):

    -4.4615   5.0478   8.2641  10.6411  12.5164  16.3650  17.0759  18.5040
    20.0448

          k =-0.2987-0.0000 0.4185     band energies (ev):

    -2.8863   4.8795   6.6703   6.8658   9.6840  14.6678  17.9290  18.3817
    19.7826

          k = 0.1494 0.7761 0.0598     band energies (ev):

    -0.4970   0.9039   4.4719   6.9975  11.6202  15.1360  17.1069  21.3814
    22.2734

          k = 0.0000 0.5174 0.1794     band energies (ev):

    -2.4326   1.5892   6.2854   9.1473  12.3726  16.0939  18.0488  18.2233
    20.1902

          k = 0.5974 0.0000-0.2989     band energies (ev):

    -1.2379   2.3768   5.4568   6.2589   8.5027  14.8811  20.5085  21.9192
    23.5658

          k = 0.0000-0.0000 0.5381     band energies (ev):

    -2.7537   3.2141   9.3009   9.3009  11.6315  12.5688  12.5688  14.7884
    22.8697

          k = 0.4481 0.7761 0.1794     band energies (ev):

    -1.0382   2.0770   4.7485   7.8345   9.8886  14.9391  16.0317  19.6288
    21.8485

     the Fermi energy is    13.1237 ev

     total energy              =     -25.37733980 Ry
     Harris-Foulkes estimate   =     -25.37737019 Ry
     estimated scf accuracy    <       0.00005937 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.94E-07,  avg # of iterations =  2.2

     total cpu time spent up to now is        2.1 secs

          k = 0.0000-0.0000 0.1794     band energies (ev):

    -5.0882   9.1182   9.3948   9.3948  12.9795  16.0266  16.1429  16.1429
    19.0552

          k =-0.1494-0.2587 0.2989     band energies (ev):

    -3.6701   3.1321   9.4079  10.0577  13.1245  13.8896  14.7010  17.9060
    19.2374

          k = 0.2987 0.5174-0.0598     band energies (ev):

    -1.8941   0.0295   8.6078   9.8028  11.1174  15.2807  16.0032  19.1675
    22.8073

          k = 0.1494 0.2587 0.0598     band energies (ev):

    -4.4751   5.0295   8.2481  10.6342  12.5077  16.3507  17.0632  18.4924
    20.0373

          k =-0.2987-0.0000 0.4185     band energies (ev):

    -2.9016   4.8624   6.6589   6.8522   9.6818  14.6618  17.9156  18.3650
    19.7805

          k = 0.1494 0.7761 0.0598     band energies (ev):

    -0.5156   0.8888   4.4651   6.9906  11.6086  15.1253  17.1047  21.3652
    22.2573

          k = 0.0000 0.5174 0.1794     band energies (ev):

    -2.4471   1.5730   6.2726   9.1434  12.3589  16.0846  18.0339  18.2179
    20.1827

          k = 0.5974 0.0000-0.2989     band energies (ev):

    -1.2543   2.3566   5.4547   6.2458   8.4974  14.8765  20.4924  21.9092
    23.5451

          k = 0.0000-0.0000 0.5381     band energies (ev):

    -2.7703   3.2060   9.2825   9.2825  11.6162  12.5618  12.5618  14.7915
    22.8661

          k = 0.4481 0.7761 0.1794     band energies (ev):

    -1.0591   2.0690   4.7393   7.8198   9.8840  14.9275  16.0182  19.6168
    21.8476

     the Fermi energy is    13.1160 ev

     total energy              =     -25.37735008 Ry
     Harris-Foulkes estimate   =     -25.37735183 Ry
     estimated scf accuracy    <       0.00000348 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-08,  avg # of iterations =  1.3

     total cpu time spent up to now is        2.2 secs

          k = 0.0000-0.0000 0.1794     band energies (ev):

    -5.0861   9.1201   9.3978   9.3978  12.9817  16.0281  16.1447  16.1447
    19.0551

          k =-0.1494-0.2587 0.2989     band energies (ev):

    -3.6678   3.1343   9.4095  10.0614  13.1257  13.8900  14.7024  17.9072
    19.2378

          k = 0.2987 0.5174-0.0598     band energies (ev):

    -1.8916   0.0316   8.6106   9.8043  11.1178  15.2816  16.0048  19.1692
    22.8090

          k = 0.1494 0.2587 0.0598     band energies (ev):

    -4.4730   5.0324   8.2507  10.6351  12.5087  16.3533  17.0650  18.4941
    20.0384

          k =-0.2987-0.0000 0.4185     band energies (ev):

    -2.8991   4.8649   6.6608   6.8544   9.6817  14.6630  17.9177  18.3679
    19.7802

          k = 0.1494 0.7761 0.0598     band energies (ev):

    -0.5125   0.8911   4.4661   6.9914  11.6101  15.1271  17.1051  21.3677
    22.2597

          k = 0.0000 0.5174 0.1794     band energies (ev):

    -2.4448   1.5755   6.2748   9.1436  12.3608  16.0860  18.0365  18.2187
    20.1835

          k = 0.5974 0.0000-0.2989     band energies (ev):

    -1.2517   2.3601   5.4544   6.2479   8.4980  14.8774  20.4947  21.9105
    23.5484

          k = 0.0000-0.0000 0.5381     band energies (ev):

    -2.7676   3.2068   9.2855   9.2855  11.6192  12.5628  12.5628  14.7902
    22.8668

          k = 0.4481 0.7761 0.1794     band energies (ev):

    -1.0555   2.0697   4.7408   7.8222   9.8846  14.9292  16.0204  19.6185
    21.8477

     the Fermi energy is    13.1172 ev

     total energy              =     -25.37735026 Ry
     Harris-Foulkes estimate   =     -25.37735038 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-09,  avg # of iterations =  2.9

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1794 (   531 PWs)   bands (ev):

    -5.0853   9.1207   9.3988   9.3988  12.9825  16.0286  16.1454  16.1454
    19.0551

          k =-0.1494-0.2587 0.2989 (   522 PWs)   bands (ev):

    -3.6670   3.1350   9.4100  10.0627  13.1261  13.8902  14.7028  17.9077
    19.2379

          k = 0.2987 0.5174-0.0598 (   520 PWs)   bands (ev):

    -1.8907   0.0323   8.6116   9.8048  11.1179  15.2819  16.0054  19.1698
    22.8096

          k = 0.1494 0.2587 0.0598 (   525 PWs)   bands (ev):

    -4.4722   5.0334   8.2516  10.6354  12.5091  16.3542  17.0655  18.4946
    20.0388

          k =-0.2987-0.0000 0.4185 (   519 PWs)   bands (ev):

    -2.8983   4.8657   6.6614   6.8551   9.6816  14.6634  17.9184  18.3689
    19.7800

          k = 0.1494 0.7761 0.0598 (   510 PWs)   bands (ev):

    -0.5114   0.8919   4.4665   6.9917  11.6106  15.1277  17.1053  21.3686
    22.2605

          k = 0.0000 0.5174 0.1794 (   521 PWs)   bands (ev):

    -2.4440   1.5764   6.2756   9.1436  12.3615  16.0865  18.0374  18.2190
    20.1837

          k = 0.5974 0.0000-0.2989 (   510 PWs)   bands (ev):

    -1.2508   2.3614   5.4542   6.2486   8.4982  14.8777  20.4955  21.9109
    23.5496

          k = 0.0000-0.0000 0.5381 (   522 PWs)   bands (ev):

    -2.7666   3.2070   9.2865   9.2865  11.6203  12.5631  12.5631  14.7896
    22.8671

          k = 0.4481 0.7761 0.1794 (   520 PWs)   bands (ev):

    -1.0542   2.0699   4.7414   7.8231   9.8847  14.9298  16.0212  19.6191
    21.8478

     the Fermi energy is    13.1176 ev

!    total energy              =     -25.37735032 Ry
     Harris-Foulkes estimate   =     -25.37735033 Ry
     estimated scf accuracy    <       0.00000002 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   -0.09620914
     atom    2 type  1   force =     0.00000000    0.00000000    0.09620914

     Total force =     0.136060     Total SCF correction =     0.000086


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  558.49
   0.00376344   0.00000000  -0.00000000        553.62      0.00     -0.00
  -0.00000000   0.00376344   0.00000000         -0.00    553.62      0.00
  -0.00000000  -0.00000000   0.00386267         -0.00     -0.00    568.22


     Entering Dynamics;  it =     4   time =  0.02178 pico-seconds

  new lattice vectors (alat unit) :
   0.564941014   0.000000000   0.730224884
  -0.282470359   0.489253222   0.730224919
  -0.282470359  -0.489253222   0.730224919
  new unit-cell volume =    208.6081 (a.u.)^3
  new positions in cryst coord
As       0.262509657   0.262509648   0.262509648
As      -0.262509657  -0.262509648  -0.262509648
  new positions in cart coord (alat unit)
As       0.000000083  -0.000000000   0.575073256
As      -0.000000083   0.000000000  -0.575073256

     Ekin =     0.10387659 Ry    T = 2440.4 K  Etot =   -24.61346114
     new unit-cell volume =    208.60810 a.u.^3 (    30.91253 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.564941014   0.000000000   0.730224884
  -0.282470359   0.489253222   0.730224919
  -0.282470359  -0.489253222   0.730224919

ATOMIC_POSITIONS (crystal)
As       0.262509657   0.262509648   0.262509648
As      -0.262509657  -0.262509648  -0.262509648



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.69149, renormalised to   10.00000

     total cpu time spent up to now is        2.4 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 =  8.5

     total cpu time spent up to now is        2.5 secs

          k = 0.0000-0.0000 0.1712     band energies (ev):

    -5.5096   7.1441   8.7493   8.7493  11.2909  15.1097  15.1097  15.2137
    17.2722

          k =-0.1475-0.2555 0.2853     band energies (ev):

    -4.1425   2.2657   7.8796   9.8713  11.7141  11.7661  13.1211  17.1107
    18.0345

          k = 0.2950 0.5110-0.0571     band energies (ev):

    -2.3257  -0.7478   8.1132   8.4972   9.5734  13.2200  14.5174  16.5054
    21.7401

          k = 0.1475 0.2555 0.0571     band energies (ev):

    -4.8999   4.1013   7.6356   9.1455  11.0819  14.5114  15.7511  16.4621
    17.5222

          k =-0.2950-0.0000 0.3994     band energies (ev):

    -3.4226   3.4460   6.0444   6.3169   7.8825  14.0440  16.6182  17.0484
    17.4992

          k = 0.1475 0.7665 0.0571     band energies (ev):

    -1.0806   0.1590   3.7199   5.6352  10.1887  13.8816  15.9366  19.8101
    20.0458

          k = 0.0000 0.5110 0.1712     band energies (ev):

    -2.9331   0.8332   5.6636   7.5373  11.0508  13.8836  16.4851  16.8657
    18.1204

          k = 0.5900 0.0000-0.2853     band energies (ev):

    -1.8533   1.9774   3.7112   5.7245   7.1150  13.8871  18.5298  19.2633
    21.6768

          k = 0.0000-0.0000 0.5135     band energies (ev):

    -3.2702   1.5236   8.8998   8.8998  11.0813  11.2462  11.2462  12.9304
    21.1264

          k = 0.4425 0.7665 0.1712     band energies (ev):

    -1.4186   0.3785   4.2183   7.3002   8.6449  13.5727  15.0449  18.3086
    20.0790

     the Fermi energy is    11.7029 ev

     total energy              =     -25.43961181 Ry
     Harris-Foulkes estimate   =     -25.95144536 Ry
     estimated scf accuracy    <       0.00163915 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-05,  avg # of iterations =  2.9

     total cpu time spent up to now is        2.6 secs

          k = 0.0000-0.0000 0.1712     band energies (ev):

    -5.4298   7.1346   8.7802   8.7802  11.3303  15.2073  15.2075  15.2935
    17.5404

          k =-0.1475-0.2555 0.2853     band energies (ev):

    -4.0708   2.3098   7.9729   9.8662  11.8598  11.9012  13.1916  17.3159
    18.1725

          k = 0.2950 0.5110-0.0571     band energies (ev):

    -2.2668  -0.6838   8.1822   8.6074   9.7263  13.3164  14.6260  16.5667
    21.9227

          k = 0.1475 0.2555 0.0571     band energies (ev):

    -4.8215   4.1051   7.7010   9.2557  11.1971  14.5161  15.8893  16.5410
    17.7161

          k =-0.2950-0.0000 0.3994     band energies (ev):

    -3.3617   3.4540   6.1431   6.4113   8.0503  14.3137  16.6834  17.0640
    17.6380

          k = 0.1475 0.7665 0.0571     band energies (ev):

    -1.0625   0.2057   3.8946   5.7806  10.2568  13.9613  16.2339  19.8239
    20.0397

          k = 0.0000 0.5110 0.1712     band energies (ev):

    -2.8671   0.8660   5.7789   7.6994  11.0926  13.9814  16.5553  17.0839
    18.2374

          k = 0.5900 0.0000-0.2853     band energies (ev):

    -1.8156   1.9640   3.9103   5.8265   7.2546  14.1721  18.5441  19.3080
    21.6183

          k = 0.0000-0.0000 0.5135     band energies (ev):

    -3.2175   1.6019   8.9494   8.9494  11.1673  11.3744  11.3744  13.1512
    21.3551

          k = 0.4425 0.7665 0.1712     band energies (ev):

    -1.4195   0.4754   4.3706   7.3923   8.8056  13.6367  15.1186  18.3739
    20.3248

     the Fermi energy is    11.8464 ev

     total energy              =     -25.44117194 Ry
     Harris-Foulkes estimate   =     -25.44137716 Ry
     estimated scf accuracy    <       0.00052112 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.21E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

          k = 0.0000-0.0000 0.1712     band energies (ev):

    -5.4095   7.1580   8.8049   8.8049  11.3526  15.2278  15.2279  15.3134
    17.5390

          k =-0.1475-0.2555 0.2853     band energies (ev):

    -4.0496   2.3316   7.9889   9.8998  11.8653  11.9151  13.2090  17.3315
    18.1821

          k = 0.2950 0.5110-0.0571     band energies (ev):

    -2.2440  -0.6634   8.2051   8.6222   9.7360  13.3299  14.6431  16.5857
    21.9354

          k = 0.1475 0.2555 0.0571     band energies (ev):

    -4.8013   4.1320   7.7227   9.2693  11.2095  14.5422  15.9075  16.5591
    17.7220

          k =-0.2950-0.0000 0.3994     band energies (ev):

    -3.3391   3.4770   6.1652   6.4298   8.0537  14.3212  16.7047  17.0960
    17.6404

          k = 0.1475 0.7665 0.0571     band energies (ev):

    -1.0348   0.2276   3.9048   5.7910  10.2739  13.9811  16.2361  19.8496
    20.0668

          k = 0.0000 0.5110 0.1712     band energies (ev):

    -2.8456   0.8901   5.7983   7.7048  11.1127  13.9973  16.5786  17.0952
    18.2477

          k = 0.5900 0.0000-0.2853     band energies (ev):

    -1.7913   1.9985   3.9096   5.8444   7.2653  14.1768  18.5684  19.3268
    21.6515

          k = 0.0000-0.0000 0.5135     band energies (ev):

    -3.1928   1.6155   8.9739   8.9739  11.1969  11.3873  11.3873  13.1452
    21.3646

          k = 0.4425 0.7665 0.1712     band energies (ev):

    -1.3856   0.4839   4.3849   7.4118   8.8154  13.6558  15.1400  18.3925
    20.3320

     the Fermi energy is    11.8537 ev

     total energy              =     -25.44116395 Ry
     Harris-Foulkes estimate   =     -25.44119806 Ry
     estimated scf accuracy    <       0.00007801 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.80E-07,  avg # of iterations =  2.1

     total cpu time spent up to now is        2.7 secs

          k = 0.0000-0.0000 0.1712     band energies (ev):

    -5.3960   7.1771   8.8211   8.8211  11.3671  15.2411  15.2412  15.3247
    17.5402

          k =-0.1475-0.2555 0.2853     band energies (ev):

    -4.0356   2.3474   8.0007   9.9175  11.8761  11.9248  13.2227  17.3389
    18.1914

          k = 0.2950 0.5110-0.0571     band energies (ev):

    -2.2293  -0.6489   8.2189   8.6328   9.7448  13.3430  14.6550  16.6009
    21.9425

          k = 0.1475 0.2555 0.0571     band energies (ev):

    -4.7877   4.1501   7.7369   9.2800  11.2202  14.5607  15.9178  16.5737
    17.7280

          k =-0.2950-0.0000 0.3994     band energies (ev):

    -3.3245   3.4951   6.1765   6.4422   8.0618  14.3231  16.7199  17.1133
    17.6504

          k = 0.1475 0.7665 0.0571     band energies (ev):

    -1.0177   0.2432   3.9122   5.8000  10.2877  13.9947  16.2366  19.8676
    20.0863

          k = 0.0000 0.5110 0.1712     band energies (ev):

    -2.8313   0.9065   5.8092   7.7129  11.1276  14.0102  16.5943  17.0999
    18.2592

          k = 0.5900 0.0000-0.2853     band energies (ev):

    -1.7753   2.0173   3.9159   5.8563   7.2744  14.1779  18.5871  19.3423
    21.6748

          k = 0.0000-0.0000 0.5135     band energies (ev):

    -3.1778   1.6292   8.9886   8.9886  11.2087  11.3986  11.3986  13.1499
    21.3705

          k = 0.4425 0.7665 0.1712     band energies (ev):

    -1.3676   0.4968   4.3932   7.4242   8.8239  13.6709  15.1531  18.4072
    20.3365

     the Fermi energy is    11.8643 ev

     total energy              =     -25.44117336 Ry
     Harris-Foulkes estimate   =     -25.44117353 Ry
     estimated scf accuracy    <       0.00000051 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.11E-09,  avg # of iterations =  2.8

     total cpu time spent up to now is        2.7 secs

          k = 0.0000-0.0000 0.1712     band energies (ev):

    -5.3964   7.1763   8.8206   8.8206  11.3668  15.2407  15.2408  15.3246
    17.5401

          k =-0.1475-0.2555 0.2853     band energies (ev):

    -4.0360   2.3468   8.0003   9.9172  11.8754  11.9245  13.2222  17.3389
    18.1910

          k = 0.2950 0.5110-0.0571     band energies (ev):

    -2.2297  -0.6494   8.2186   8.6325   9.7444  13.3424  14.6547  16.6003
    21.9424

          k = 0.1475 0.2555 0.0571     band energies (ev):

    -4.7881   4.1495   7.7364   9.2796  11.2198  14.5601  15.9177  16.5731
    17.7278

          k =-0.2950-0.0000 0.3994     band energies (ev):

    -3.3249   3.4944   6.1764   6.4418   8.0612  14.3234  16.7193  17.1131
    17.6497

          k = 0.1475 0.7665 0.0571     band energies (ev):

    -1.0182   0.2426   3.9120   5.7997  10.2871  13.9943  16.2368  19.8670
    20.0856

          k = 0.0000 0.5110 0.1712     band energies (ev):

    -2.8317   0.9060   5.8090   7.7124  11.1270  14.0097  16.5938  17.1000
    18.2585

          k = 0.5900 0.0000-0.2853     band energies (ev):

    -1.7758   2.0169   3.9154   5.8559   7.2741  14.1781  18.5863  19.3417
    21.6740

          k = 0.0000-0.0000 0.5135     band energies (ev):

    -3.1781   1.6285   8.9882   8.9882  11.2090  11.3981  11.3981  13.1494
    21.3705

          k = 0.4425 0.7665 0.1712     band energies (ev):

    -1.3679   0.4960   4.3931   7.4238   8.8236  13.6703  15.1529  18.4066
    20.3365

     the Fermi energy is    11.8636 ev

     total energy              =     -25.44117381 Ry
     Harris-Foulkes estimate   =     -25.44117392 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-09,  avg # of iterations =  2.1

     total cpu time spent up to now is        2.8 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1712 (   531 PWs)   bands (ev):

    -5.3971   7.1755   8.8197   8.8197  11.3661  15.2400  15.2400  15.3240
    17.5402

          k =-0.1475-0.2555 0.2853 (   522 PWs)   bands (ev):

    -4.0368   2.3460   7.9998   9.9159  11.8752  11.9241  13.2216  17.3385
    18.1906

          k = 0.2950 0.5110-0.0571 (   520 PWs)   bands (ev):

    -2.2305  -0.6501   8.2177   8.6320   9.7442  13.3419  14.6541  16.5996
    21.9419

          k = 0.1475 0.2555 0.0571 (   525 PWs)   bands (ev):

    -4.7888   4.1485   7.7356   9.2792  11.2194  14.5592  15.9171  16.5724
    17.7276

          k =-0.2950-0.0000 0.3994 (   519 PWs)   bands (ev):

    -3.3257   3.4935   6.1757   6.4411   8.0612  14.3232  16.7185  17.1119
    17.6496

          k = 0.1475 0.7665 0.0571 (   510 PWs)   bands (ev):

    -1.0191   0.2418   3.9117   5.7994  10.2865  13.9936  16.2368  19.8660
    20.0846

          k = 0.0000 0.5110 0.1712 (   521 PWs)   bands (ev):

    -2.8324   0.9051   5.8084   7.7123  11.1263  14.0091  16.5929  17.0997
    18.2581

          k = 0.5900 0.0000-0.2853 (   510 PWs)   bands (ev):

    -1.7766   2.0157   3.9155   5.8553   7.2738  14.1780  18.5854  19.3410
    21.6727

          k = 0.0000-0.0000 0.5135 (   522 PWs)   bands (ev):

    -3.1790   1.6280   8.9873   8.9873  11.2080  11.3976  11.3976  13.1497
    21.3704

          k = 0.4425 0.7665 0.1712 (   520 PWs)   bands (ev):

    -1.3691   0.4957   4.3927   7.4231   8.8233  13.6695  15.1522  18.4059
    20.3364

     the Fermi energy is    11.8634 ev

!    total energy              =     -25.44117384 Ry
     Harris-Foulkes estimate   =     -25.44117385 Ry
     estimated scf accuracy    <       0.00000002 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   -0.01871726
     atom    2 type  1   force =     0.00000000    0.00000000    0.01871726

     Total force =     0.026470     Total SCF correction =     0.000105


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  325.93
   0.00205119   0.00000000  -0.00000000        301.74      0.00     -0.00
   0.00000000   0.00205119   0.00000000          0.00    301.74      0.00
  -0.00000000   0.00000000   0.00254443         -0.00      0.00    374.30


     Entering Dynamics;  it =     5   time =  0.02904 pico-seconds

  new lattice vectors (alat unit) :
   0.560398376   0.000000000   0.734593261
  -0.280199037   0.485319183   0.734593297
  -0.280199037  -0.485319183   0.734593297
  new unit-cell volume =    206.4947 (a.u.)^3
  new positions in cryst coord
As       0.249640645   0.249640654   0.249640654
As      -0.249640645  -0.249640654  -0.249640654
  new positions in cart coord (alat unit)
As       0.000000070  -0.000000000   0.550153038
As      -0.000000070   0.000000000  -0.550153038

     Ekin =     0.12639929 Ry    T = 2939.0 K  Etot =   -24.60572991
     new unit-cell volume =    206.49474 a.u.^3 (    30.59936 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.560398376   0.000000000   0.734593261
  -0.280199037   0.485319183   0.734593297
  -0.280199037  -0.485319183   0.734593297

ATOMIC_POSITIONS (crystal)
As       0.249640645   0.249640654   0.249640654
As      -0.249640645  -0.249640654  -0.249640654



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.89766, renormalised to   10.00000

     total cpu time spent up to now is        3.0 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 =  8.0

     total cpu time spent up to now is        3.1 secs

          k = 0.0000-0.0000 0.1702     band energies (ev):

    -5.2690   7.2259   9.1673   9.1673  11.5303  15.6045  15.6045  16.0649
    17.6014

          k =-0.1487-0.2576 0.2836     band energies (ev):

    -3.8870   2.5347   8.0204  10.9758  11.2022  12.1594  13.5394  17.9677
    18.0243

          k = 0.2974 0.5151-0.0567     band energies (ev):

    -2.0083  -0.5175   8.6189   8.7199   9.8604  13.2436  14.9951  16.4942
    22.0673

          k = 0.1487 0.2576 0.0567     band energies (ev):

    -4.6464   4.4187   8.0576   9.3330  11.3981  14.6249  16.6083  16.8942
    17.0571

          k =-0.2974 0.0000 0.3970     band energies (ev):

    -3.1638   3.5459   6.6364   6.7418   7.8472  14.8489  17.0310  17.5267
    17.6549

          k = 0.1487 0.7727 0.0567     band energies (ev):

    -0.7652   0.4121   4.0595   5.8018  10.4528  14.2351  16.5668  20.0522
    20.5301

          k = 0.0000 0.5151 0.1702     band energies (ev):

    -2.6538   1.1256   6.1178   7.6335  11.3930  13.8192  16.8746  17.5628
    18.3253

          k = 0.5948 0.0000-0.2836     band energies (ev):

    -1.5819   2.5361   3.6175   6.1434   7.3077  14.5345  18.7172  19.2794
    21.9635

          k = 0.0000-0.0000 0.5105     band energies (ev):

    -2.9907   1.4819   9.4535   9.4535  11.5149  11.5149  11.8819  13.2509
    21.7045

          k = 0.4461 0.7727 0.1702     band energies (ev):

    -0.9150   0.1745   4.6464   7.7616   9.0056  13.8634  15.7002  18.8020
    20.7509

     the Fermi energy is    11.5346 ev

     total energy              =     -25.44091571 Ry
     Harris-Foulkes estimate   =     -25.36570886 Ry
     estimated scf accuracy    <       0.00221342 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.2 secs

          k = 0.0000-0.0000 0.1702     band energies (ev):

    -5.2842   7.2213   9.1633   9.1633  11.5113  15.5955  15.5955  16.0339
    17.5651

          k =-0.1487-0.2576 0.2836     band energies (ev):

    -3.9016   2.5256   8.0027  10.9827  11.1807  12.1317  13.5222  17.9573
    17.9792

          k = 0.2974 0.5151-0.0567     band energies (ev):

    -2.0215  -0.5296   8.6081   8.6996   9.8326  13.2367  14.9729  16.4847
    22.0400

          k = 0.1487 0.2576 0.0567     band energies (ev):

    -4.6614   4.4133   8.0490   9.3104  11.3779  14.6215  16.6016  16.8602
    17.0348

          k =-0.2974 0.0000 0.3970     band energies (ev):

    -3.1774   3.5407   6.6157   6.7297   7.8254  14.8021  17.0247  17.5079
    17.6428

          k = 0.1487 0.7727 0.0567     band energies (ev):

    -0.7743   0.4022   4.0339   5.7799  10.4420  14.2211  16.5220  20.0487
    20.5258

          k = 0.0000 0.5151 0.1702     band energies (ev):

    -2.6674   1.1166   6.0969   7.6118  11.3819  13.8050  16.8635  17.5224
    18.3139

          k = 0.5948 0.0000-0.2836     band energies (ev):

    -1.5921   2.5319   3.5898   6.1303   7.2839  14.4885  18.7187  19.2655
    21.9661

          k = 0.0000-0.0000 0.5105     band energies (ev):

    -3.0045   1.4709   9.4448   9.4448  11.5031  11.5031  11.8483  13.2134
    21.6653

          k = 0.4461 0.7727 0.1702     band energies (ev):

    -0.9256   0.1641   4.6222   7.7489   8.9791  13.8593  15.6771  18.7881
    20.7172

     the Fermi energy is    11.5205 ev

     total energy              =     -25.44095610 Ry
     Harris-Foulkes estimate   =     -25.44098266 Ry
     estimated scf accuracy    <       0.00014872 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.2 secs

          k = 0.0000-0.0000 0.1702     band energies (ev):

    -5.2871   7.2155   9.1613   9.1613  11.5048  15.5937  15.5937  16.0275
    17.5667

          k =-0.1487-0.2576 0.2836     band energies (ev):

    -3.9045   2.5219   7.9999  10.9800  11.1798  12.1281  13.5175  17.9522
    17.9813

          k = 0.2974 0.5151-0.0567     band energies (ev):

    -2.0246  -0.5329   8.6068   8.6970   9.8291  13.2348  14.9694  16.4813
    22.0398

          k = 0.1487 0.2576 0.0567     band energies (ev):

    -4.6642   4.4090   8.0475   9.3062  11.3754  14.6165  16.5995  16.8607
    17.0309

          k =-0.2974 0.0000 0.3970     band energies (ev):

    -3.1805   3.5358   6.6141   6.7286   7.8225  14.8039  17.0225  17.5023
    17.6380

          k = 0.1487 0.7727 0.0567     band energies (ev):

    -0.7781   0.3986   4.0330   5.7781  10.4390  14.2175  16.5235  20.0436
    20.5200

          k = 0.0000 0.5151 0.1702     band energies (ev):

    -2.6704   1.1129   6.0953   7.6099  11.3781  13.8019  16.8608  17.5226
    18.3105

          k = 0.5948 0.0000-0.2836     band energies (ev):

    -1.5957   2.5272   3.5890   6.1294   7.2808  14.4903  18.7154  19.2587
    21.9593

          k = 0.0000-0.0000 0.5105     band energies (ev):

    -3.0076   1.4671   9.4433   9.4433  11.5017  11.5017  11.8436  13.2092
    21.6633

          k = 0.4461 0.7727 0.1702     band energies (ev):

    -0.9292   0.1603   4.6212   7.7479   8.9762  13.8570  15.6723  18.7843
    20.7161

     the Fermi energy is    11.5176 ev

     total energy              =     -25.44096094 Ry
     Harris-Foulkes estimate   =     -25.44096121 Ry
     estimated scf accuracy    <       0.00000122 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.22E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        3.3 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1702 (   531 PWs)   bands (ev):

    -5.2867   7.2161   9.1616   9.1616  11.5055  15.5939  15.5939  16.0281
    17.5667

          k =-0.1487-0.2576 0.2836 (   522 PWs)   bands (ev):

    -3.9041   2.5224   8.0003  10.9807  11.1798  12.1285  13.5180  17.9527
    17.9814

          k = 0.2974 0.5151-0.0567 (   520 PWs)   bands (ev):

    -2.0242  -0.5325   8.6071   8.6974   9.8295  13.2351  14.9698  16.4817
    22.0400

          k = 0.1487 0.2576 0.0567 (   525 PWs)   bands (ev):

    -4.6638   4.4095   8.0478   9.3067  11.3758  14.6170  16.5998  16.8609
    17.0313

          k =-0.2974 0.0000 0.3970 (   519 PWs)   bands (ev):

    -3.1801   3.5363   6.6144   6.7289   7.8229  14.8040  17.0228  17.5029
    17.6384

          k = 0.1487 0.7727 0.0567 (   510 PWs)   bands (ev):

    -0.7777   0.3991   4.0333   5.7784  10.4394  14.2179  16.5236  20.0440
    20.5205

          k = 0.0000 0.5151 0.1702 (   521 PWs)   bands (ev):

    -2.6700   1.1133   6.0956   7.6102  11.3786  13.8022  16.8611  17.5228
    18.3108

          k = 0.5948 0.0000-0.2836 (   510 PWs)   bands (ev):

    -1.5953   2.5277   3.5892   6.1296   7.2812  14.4904  18.7158  19.2594
    21.9599

          k = 0.0000-0.0000 0.5105 (   522 PWs)   bands (ev):

    -3.0072   1.4675   9.4436   9.4436  11.5020  11.5020  11.8441  13.2096
    21.6636

          k = 0.4461 0.7727 0.1702 (   520 PWs)   bands (ev):

    -0.9287   0.1608   4.6215   7.7481   8.9766  13.8573  15.6728  18.7847
    20.7164

     the Fermi energy is    11.5180 ev

!    total energy              =     -25.44096178 Ry
     Harris-Foulkes estimate   =     -25.44096181 Ry
     estimated scf accuracy    <       0.00000009 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    0.00105759
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00105759

     Total force =     0.001496     Total SCF correction =     0.000137


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  312.18
   0.00187118   0.00000000  -0.00000000        275.26      0.00     -0.00
  -0.00000000   0.00187118   0.00000000         -0.00    275.26      0.00
  -0.00000000   0.00000000   0.00262422         -0.00      0.00    386.04


     Entering Dynamics;  it =     6   time =  0.03630 pico-seconds

  new lattice vectors (alat unit) :
   0.545872770   0.000000000   0.744095252
  -0.272936230   0.472739633   0.744095281
  -0.272936230  -0.472739633   0.744095281
  new unit-cell volume =    198.4631 (a.u.)^3
  new positions in cryst coord
As       0.249872481   0.249872491   0.249872491
As      -0.249872481  -0.249872491  -0.249872491
  new positions in cart coord (alat unit)
As       0.000000072   0.000000000   0.557786809
As      -0.000000072   0.000000000  -0.557786809

     Ekin =     0.12081866 Ry    T = 3199.0 K  Etot =   -24.61828164
     new unit-cell volume =    198.46307 a.u.^3 (    29.40919 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.545872770   0.000000000   0.744095252
  -0.272936230   0.472739633   0.744095281
  -0.272936230  -0.472739633   0.744095281

ATOMIC_POSITIONS (crystal)
As       0.249872481   0.249872491   0.249872491
As      -0.249872481  -0.249872491  -0.249872491



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.59532, 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 =  4.4

     total cpu time spent up to now is        3.6 secs

          k = 0.0000-0.0000 0.1680     band energies (ev):

    -4.9944   7.7393  10.0369  10.0369  12.4788  16.4380  16.4380  17.1847
    18.5407

          k =-0.1527-0.2644 0.2800     band energies (ev):

    -3.5725   3.2119   8.2258  11.7938  11.9091  13.0801  14.6509  18.6004
    19.1116

          k = 0.3053 0.5288-0.0560     band energies (ev):

    -1.5346  -0.0523   9.0012   9.3171  10.6665  13.9094  15.8804  16.9178
    22.2369

          k = 0.1527 0.2644 0.0560     band energies (ev):

    -4.3188   5.1915   8.8264   9.8451  11.9590  15.5048  17.2771  17.2788
    17.9331

          k =-0.3053 0.0000 0.3920     band energies (ev):

    -2.8572   4.0197   7.2648   7.5314   8.4151  15.5066  18.0989  18.8098
    19.0604

          k = 0.1527 0.7932 0.0560     band energies (ev):

    -0.3328   1.0060   4.5555   6.0986  11.1161  15.2470  17.4832  20.9550
    21.7649

          k = 0.0000 0.5288 0.1680     band energies (ev):

    -2.2309   1.7419   6.6208   8.1109  11.9004  14.3003  17.8015  18.5084
    19.3769

          k = 0.6106 0.0000-0.2800     band energies (ev):

    -1.1194   3.1091   3.9691   6.8787   7.8227  14.9709  19.5828  20.3920
    23.1163

          k = 0.0000 0.0000 0.5040     band energies (ev):

    -2.7553   1.6972  10.3711  10.3711  12.4187  12.4187  13.1763  14.5495
    22.5793

          k = 0.4580 0.7932 0.1680     band energies (ev):

    -0.6260   0.5221   5.2050   8.5385   9.9322  14.8743  17.1198  20.0733
    21.2813

     the Fermi energy is    12.4634 ev

     total energy              =     -25.42378654 Ry
     Harris-Foulkes estimate   =     -25.11997580 Ry
     estimated scf accuracy    <       0.00024681 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.47E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is        3.7 secs

          k = 0.0000-0.0000 0.1680     band energies (ev):

    -5.0607   7.7238   9.9983   9.9983  12.4523  16.3780  16.3780  17.1132
    18.3754

          k =-0.1527-0.2644 0.2800     band energies (ev):

    -3.6359   3.1731   8.1510  11.7588  11.8396  12.9925  14.5967  18.5494
    18.9364

          k = 0.3053 0.5288-0.0560     band energies (ev):

    -1.5929  -0.1055   8.9195   9.2486  10.5825  13.8588  15.7971  16.8593
    22.1034

          k = 0.1527 0.2644 0.0560     band energies (ev):

    -4.3839   5.1653   8.7681   9.7854  11.8790  15.4839  17.1069  17.2245
    17.8714

          k =-0.3053 0.0000 0.3920     band energies (ev):

    -2.9172   3.9968   7.1711   7.4604   8.3464  15.3043  18.0538  18.7541
    19.0441

          k = 0.1527 0.7932 0.0560     band energies (ev):

    -0.3751   0.9641   4.4461   6.0046  11.0653  15.1994  17.2976  20.9347
    21.7569

          k = 0.0000 0.5288 0.1680     band energies (ev):

    -2.2903   1.7019   6.5289   8.0228  11.8562  14.2372  17.7069  18.3840
    19.3295

          k = 0.6106 0.0000-0.2800     band energies (ev):

    -1.1640   3.0836   3.8570   6.8030   7.7484  14.7688  19.5647  20.3692
    23.1343

          k = 0.0000 0.0000 0.5040     band energies (ev):

    -2.8169   1.6502  10.3128  10.3128  12.3525  12.3525  13.0777  14.4462
    22.4467

          k = 0.4580 0.7932 0.1680     band energies (ev):

    -0.6794   0.4822   5.0993   8.4642   9.8431  14.8399  17.0573  20.0054
    21.1639

     the Fermi energy is    12.4079 ev

     total energy              =     -25.42419609 Ry
     Harris-Foulkes estimate   =     -25.42423021 Ry
     estimated scf accuracy    <       0.00009715 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.72E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.7 secs

          k = 0.0000-0.0000 0.1680     band energies (ev):

    -5.0680   7.7127   9.9901   9.9901  12.4411  16.3708  16.3708  17.1048
    18.3755

          k =-0.1527-0.2644 0.2800     band energies (ev):

    -3.6434   3.1640   8.1446  11.7502  11.8334  12.9861  14.5879  18.5409
    18.9359

          k = 0.3053 0.5288-0.0560     band energies (ev):

    -1.6007  -0.1137   8.9135   9.2423  10.5759  13.8512  15.7904  16.8514
    22.1007

          k = 0.1527 0.2644 0.0560     band energies (ev):

    -4.3912   5.1553   8.7612   9.7773  11.8728  15.4733  17.1069  17.2169
    17.8631

          k =-0.3053 0.0000 0.3920     band energies (ev):

    -2.9249   3.9864   7.1660   7.4544   8.3394  15.3062  18.0456  18.7450
    19.0327

          k = 0.1527 0.7932 0.0560     band energies (ev):

    -0.3841   0.9552   4.4422   5.9995  11.0573  15.1909  17.2983  20.9238
    21.7448

          k = 0.0000 0.5288 0.1680     band energies (ev):

    -2.2980   1.6929   6.5238   8.0172  11.8475  14.2298  17.7020  18.3798
    19.3206

          k = 0.6106 0.0000-0.2800     band energies (ev):

    -1.1728   3.0734   3.8532   6.7973   7.7416  14.7707  19.5545  20.3577
    23.1203

          k = 0.0000 0.0000 0.5040     band energies (ev):

    -2.8245   1.6416  10.3058  10.3058  12.3460  12.3460  13.0713  14.4400
    22.4426

          k = 0.4580 0.7932 0.1680     band energies (ev):

    -0.6876   0.4731   5.0952   8.4584   9.8371  14.8311  17.0487  19.9980
    21.1594

     the Fermi energy is    12.4004 ev

     total energy              =     -25.42418775 Ry
     Harris-Foulkes estimate   =     -25.42419846 Ry
     estimated scf accuracy    <       0.00002150 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.8 secs

          k = 0.0000-0.0000 0.1680     band energies (ev):

    -5.0747   7.7024   9.9825   9.9825  12.4309  16.3643  16.3643  17.0972
    18.3756

          k =-0.1527-0.2644 0.2800     band energies (ev):

    -3.6503   3.1556   8.1387  11.7424  11.8276  12.9802  14.5798  18.5332
    18.9355

          k = 0.3053 0.5288-0.0560     band energies (ev):

    -1.6079  -0.1212   8.9079   9.2366  10.5699  13.8442  15.7842  16.8441
    22.0983

          k = 0.1527 0.2644 0.0560     band energies (ev):

    -4.3980   5.1461   8.7548   9.7699  11.8670  15.4636  17.1069  17.2098
    17.8555

          k =-0.3053 0.0000 0.3920     band energies (ev):

    -2.9320   3.9768   7.1613   7.4488   8.3329  15.3079  18.0380  18.7367
    19.0223

          k = 0.1527 0.7932 0.0560     band energies (ev):

    -0.3923   0.9470   4.4385   5.9949  11.0499  15.1830  17.2990  20.9138
    21.7337

          k = 0.0000 0.5288 0.1680     band energies (ev):

    -2.3051   1.6845   6.5190   8.0121  11.8396  14.2230  17.6975  18.3761
    19.3125

          k = 0.6106 0.0000-0.2800     band energies (ev):

    -1.1809   3.0641   3.8497   6.7920   7.7353  14.7724  19.5452  20.3472
    23.1074

          k = 0.0000 0.0000 0.5040     band energies (ev):

    -2.8314   1.6337  10.2994  10.2994  12.3400  12.3400  13.0654  14.4344
    22.4390

          k = 0.4580 0.7932 0.1680     band energies (ev):

    -0.6951   0.4647   5.0913   8.4530   9.8315  14.8231  17.0409  19.9913
    21.1554

     the Fermi energy is    12.3934 ev

     total energy              =     -25.42419030 Ry
     Harris-Foulkes estimate   =     -25.42419037 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        3.8 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1680 (   531 PWs)   bands (ev):

    -5.0743   7.7031   9.9830   9.9830  12.4315  16.3647  16.3647  17.0977
    18.3755

          k =-0.1527-0.2644 0.2800 (   522 PWs)   bands (ev):

    -3.6499   3.1561   8.1390  11.7429  11.8279  12.9806  14.5803  18.5337
    18.9355

          k = 0.3053 0.5288-0.0560 (   520 PWs)   bands (ev):

    -1.6074  -0.1207   8.9082   9.2369  10.5703  13.8446  15.7846  16.8446
    22.0984

          k = 0.1527 0.2644 0.0560 (   525 PWs)   bands (ev):

    -4.3976   5.1467   8.7552   9.7704  11.8674  15.4642  17.1069  17.2102
    17.8560

          k =-0.3053 0.0000 0.3920 (   519 PWs)   bands (ev):

    -2.9316   3.9774   7.1615   7.4491   8.3333  15.3078  18.0385  18.7373
    19.0230

          k = 0.1527 0.7932 0.0560 (   510 PWs)   bands (ev):

    -0.3918   0.9475   4.4387   5.9951  11.0503  15.1835  17.2989  20.9144
    21.7344

          k = 0.0000 0.5288 0.1680 (   521 PWs)   bands (ev):

    -2.3047   1.6851   6.5193   8.0124  11.8401  14.2234  17.6978  18.3763
    19.3130

          k = 0.6106 0.0000-0.2800 (   510 PWs)   bands (ev):

    -1.1804   3.0647   3.8499   6.7923   7.7357  14.7722  19.5458  20.3478
    23.1082

          k = 0.0000 0.0000 0.5040 (   522 PWs)   bands (ev):

    -2.8310   1.6342  10.2998  10.2998  12.3403  12.3403  13.0657  14.4348
    22.4392

          k = 0.4580 0.7932 0.1680 (   520 PWs)   bands (ev):

    -0.6946   0.4652   5.0915   8.4533   9.8318  14.8236  17.0414  19.9917
    21.1556

     the Fermi energy is    12.3938 ev

!    total energy              =     -25.42419036 Ry
     Harris-Foulkes estimate   =     -25.42419037 Ry
     estimated scf accuracy    <          5.8E-09 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    0.00046457
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00046457

     Total force =     0.000657     Total SCF correction =     0.000004


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  396.19
   0.00260075  -0.00000000  -0.00000000        382.58     -0.00     -0.00
   0.00000000   0.00260075  -0.00000000          0.00    382.58     -0.00
  -0.00000000   0.00000000   0.00287828         -0.00      0.00    423.41


     Entering Dynamics;  it =     7   time =  0.04356 pico-seconds

  new lattice vectors (alat unit) :
   0.523466261   0.000000000   0.740145332
  -0.261732978   0.453335021   0.740145363
  -0.261732978  -0.453335021   0.740145363
  new unit-cell volume =    181.5360 (a.u.)^3
  new positions in cryst coord
As       0.250107314   0.250107325   0.250107325
As      -0.250107314  -0.250107325  -0.250107325
  new positions in cart coord (alat unit)
As       0.000000070   0.000000000   0.555347314
As      -0.000000070  -0.000000000  -0.555347314

     Ekin =     0.01525950 Ry    T = 2755.1 K  Etot =   -24.73436848
     new unit-cell volume =    181.53597 a.u.^3 (    26.90086 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.523466261   0.000000000   0.740145332
  -0.261732978   0.453335021   0.740145363
  -0.261732978  -0.453335021   0.740145363

ATOMIC_POSITIONS (crystal)
As       0.250107314   0.250107325   0.250107325
As      -0.250107314  -0.250107325  -0.250107325



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.06760, renormalised to   10.00000

     total cpu time spent up to now is        4.0 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 =  5.4

     total cpu time spent up to now is        4.1 secs

          k = 0.0000 0.0000 0.1689     band energies (ev):

    -4.3201   9.1135  11.8217  11.8217  15.0182  18.4100  18.4100  19.5805
    20.4480

          k =-0.1592-0.2757 0.2815     band energies (ev):

    -2.8005   4.6847   9.2038  13.5511  13.5782  15.0601  17.0734  20.4914
    21.3911

          k = 0.3184 0.5515-0.0563     band energies (ev):

    -0.5081   1.0330  10.1061  10.8412  12.4279  15.5980  18.0186  18.5602
    23.5961

          k = 0.1592 0.2757 0.0563     band energies (ev):

    -3.5636   6.8848  10.4221  11.2320  13.4757  17.6416  18.6357  19.1142
    20.1063

          k =-0.3184 0.0000 0.3941     band energies (ev):

    -2.0572   5.2990   8.6548   9.0746   9.9437  17.0338  20.3852  21.4222
    21.9820

          k = 0.1592 0.8272 0.0563     band energies (ev):

     0.7466   2.3121   5.6562   7.0666  12.7587  17.3886  19.4163  23.1594
    24.1025

          k = 0.0000 0.5515 0.1689     band energies (ev):

    -1.2853   3.1046   7.8213   9.3820  13.3645  15.8501  19.7902  20.8340
    21.7724

          k = 0.6368 0.0000-0.2815     band energies (ev):

    -0.0357   4.5009   4.8908   8.3316   9.2076  16.2778  21.7037  22.8818
    25.7160

          k = 0.0000 0.0000 0.5067     band energies (ev):

    -2.0319   2.5885  12.1782  12.1782  14.2793  14.2793  15.7561  17.0889
    24.7966

          k = 0.4776 0.8272 0.1689     band energies (ev):

     0.2486   1.5333   6.4190  10.1034  11.8316  16.9717  19.9242  22.2796
    23.4157

     the Fermi energy is    14.3419 ev

     total energy              =     -25.36325965 Ry
     Harris-Foulkes estimate   =     -24.63628430 Ry
     estimated scf accuracy    <       0.00147224 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-05,  avg # of iterations =  3.3

     total cpu time spent up to now is        4.2 secs

          k = 0.0000 0.0000 0.1689     band energies (ev):

    -4.5128   9.0073  11.6978  11.6978  14.9466  18.2313  18.2313  19.3896
    19.6698

          k =-0.1592-0.2757 0.2815     band energies (ev):

    -2.9886   4.5506   8.9893  13.3580  13.4546  14.8342  16.8925  20.3169
    21.0098

          k = 0.3184 0.5515-0.0563     band energies (ev):

    -0.6852   0.8640   9.8834  10.6477  12.2191  15.4381  17.7825  18.3526
    23.2565

          k = 0.1592 0.2757 0.0563     band energies (ev):

    -3.7541   6.7700  10.2516  11.0836  13.2584  17.4654  18.2623  18.9463
    19.9230

          k =-0.3184 0.0000 0.3941     band energies (ev):

    -2.2393   5.1817   8.4114   8.8780   9.7725  16.5547  20.2437  21.2659
    21.9160

          k = 0.1592 0.8272 0.0563     band energies (ev):

     0.6005   2.1711   5.3805   6.8162  12.5989  17.2547  18.9889  23.0108
    23.7651

          k = 0.0000 0.5515 0.1689     band energies (ev):

    -1.4649   2.9654   7.5807   9.1488  13.2172  15.6584  19.4448  20.6317
    21.6216

          k = 0.6368 0.0000-0.2815     band energies (ev):

    -0.1834   4.3824   4.6060   8.1246   9.0279  15.7919  21.6094  22.7827
    25.6982

          k = 0.0000 0.0000 0.5067     band energies (ev):

    -2.2174   2.4271  12.0108  12.0108  14.0932  14.0932  15.4993  16.8259
    24.5005

          k = 0.4776 0.8272 0.1689     band energies (ev):

     0.0769   1.3888   6.1528   9.8995  11.6061  16.8593  19.7531  21.9608
    23.2544

     the Fermi energy is    14.1558 ev

     total energy              =     -25.36506847 Ry
     Harris-Foulkes estimate   =     -25.36517897 Ry
     estimated scf accuracy    <       0.00030449 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.04E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.2 secs

          k = 0.0000 0.0000 0.1689     band energies (ev):

    -4.5266   8.9884  11.6804  11.6804  14.9246  18.2168  18.2168  19.3757
    19.6697

          k =-0.1592-0.2757 0.2815     band energies (ev):

    -3.0026   4.5334   8.9776  13.3449  13.4369  14.8228  16.8775  20.3014
    21.0069

          k = 0.3184 0.5515-0.0563     band energies (ev):

    -0.6998   0.8489   9.8721  10.6347  12.2068  15.4228  17.7709  18.3392
    23.2515

          k = 0.1592 0.2757 0.0563     band energies (ev):

    -3.7680   6.7515  10.2372  11.0678  13.2467  17.4517  18.2576  18.9310
    19.9083

          k =-0.3184 0.0000 0.3941     band energies (ev):

    -2.2537   5.1633   8.4012   8.8653   9.7578  16.5583  20.2266  21.2495
    21.8934

          k = 0.1592 0.8272 0.0563     band energies (ev):

     0.5839   2.1542   5.3724   6.8067  12.5834  17.2376  18.9893  22.9945
    23.7586

          k = 0.0000 0.5515 0.1689     band energies (ev):

    -1.4794   2.9484   7.5706   9.1381  13.2010  15.6448  19.4408  20.6172
    21.6046

          k = 0.6368 0.0000-0.2815     band energies (ev):

    -0.1999   4.3641   4.5984   8.1125   9.0138  15.7959  21.5891  22.7624
    25.6717

          k = 0.0000 0.0000 0.5067     band energies (ev):

    -2.2316   2.4116  11.9961  11.9961  14.0795  14.0795  15.4891  16.8161
    24.4916

          k = 0.4776 0.8272 0.1689     band energies (ev):

     0.0620   1.3721   6.1441   9.8872  11.5945  16.8409  19.7376  21.9547
    23.2376

     the Fermi energy is    14.1422 ev

     total energy              =     -25.36505156 Ry
     Harris-Foulkes estimate   =     -25.36507732 Ry
     estimated scf accuracy    <       0.00005381 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.38E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.3 secs

          k = 0.0000 0.0000 0.1689     band energies (ev):

    -4.5375   8.9736  11.6667  11.6667  14.9074  18.2052  18.2052  19.3650
    19.6697

          k =-0.1592-0.2757 0.2815     band energies (ev):

    -3.0137   4.5197   8.9684  13.3345  13.4230  14.8138  16.8658  20.2893
    21.0046

          k = 0.3184 0.5515-0.0563     band energies (ev):

    -0.7114   0.8370   9.8632  10.6243  12.1971  15.4106  17.7618  18.3286
    23.2475

          k = 0.1592 0.2757 0.0563     band energies (ev):

    -3.7790   6.7369  10.2257  11.0554  13.2374  17.4408  18.2541  18.9189
    19.8969

          k =-0.3184 0.0000 0.3941     band energies (ev):

    -2.2650   5.1489   8.3931   8.8551   9.7463  16.5611  20.2131  21.2368
    21.8758

          k = 0.1592 0.8272 0.0563     band energies (ev):

     0.5708   2.1408   5.3660   6.7992  12.5711  17.2240  18.9896  22.9816
    23.7536

          k = 0.0000 0.5515 0.1689     band energies (ev):

    -1.4909   2.9350   7.5626   9.1296  13.1883  15.6341  19.4376  20.6058
    21.5913

          k = 0.6368 0.0000-0.2815     band energies (ev):

    -0.2130   4.3497   4.5925   8.1029   9.0027  15.7989  21.5731  22.7466
    25.6510

          k = 0.0000 0.0000 0.5067     band energies (ev):

    -2.2427   2.3993  11.9845  11.9845  14.0687  14.0687  15.4811  16.8085
    24.4847

          k = 0.4776 0.8272 0.1689     band energies (ev):

     0.0502   1.3590   6.1373   9.8774  11.5853  16.8263  19.7255  21.9499
    23.2245

     the Fermi energy is    14.1313 ev

     total energy              =     -25.36505779 Ry
     Harris-Foulkes estimate   =     -25.36505811 Ry
     estimated scf accuracy    <       0.00000087 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.66E-09,  avg # of iterations =  2.4

     total cpu time spent up to now is        4.4 secs

          k = 0.0000 0.0000 0.1689     band energies (ev):

    -4.5369   8.9744  11.6675  11.6675  14.9084  18.2059  18.2059  19.3656
    19.6696

          k =-0.1592-0.2757 0.2815     band energies (ev):

    -3.0130   4.5206   8.9690  13.3351  13.4238  14.8143  16.8665  20.2900
    21.0047

          k = 0.3184 0.5515-0.0563     band energies (ev):

    -0.7107   0.8377   9.8637  10.6249  12.1976  15.4113  17.7624  18.3293
    23.2477

          k = 0.1592 0.2757 0.0563     band energies (ev):

    -3.7783   6.7378  10.2264  11.0561  13.2379  17.4414  18.2543  18.9196
    19.8976

          k =-0.3184 0.0000 0.3941     band energies (ev):

    -2.2643   5.1497   8.3936   8.8557   9.7470  16.5609  20.2139  21.2375
    21.8769

          k = 0.1592 0.8272 0.0563     band energies (ev):

     0.5715   2.1416   5.3664   6.7996  12.5718  17.2249  18.9895  22.9824
    23.7539

          k = 0.0000 0.5515 0.1689     band energies (ev):

    -1.4902   2.9358   7.5630   9.1301  13.1890  15.6347  19.4377  20.6065
    21.5921

          k = 0.6368 0.0000-0.2815     band energies (ev):

    -0.2122   4.3505   4.5928   8.1034   9.0033  15.7987  21.5741  22.7476
    25.6523

          k = 0.0000 0.0000 0.5067     band energies (ev):

    -2.2421   2.4001  11.9852  11.9852  14.0693  14.0693  15.4816  16.8089
    24.4852

          k = 0.4776 0.8272 0.1689     band energies (ev):

     0.0509   1.3598   6.1376   9.8779  11.5859  16.8271  19.7262  21.9501
    23.2253

     the Fermi energy is    14.1320 ev

     total energy              =     -25.36505789 Ry
     Harris-Foulkes estimate   =     -25.36505802 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-09,  avg # of iterations =  1.7

     total cpu time spent up to now is        4.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1689 (   531 PWs)   bands (ev):

    -4.5362   8.9753  11.6682  11.6682  14.9095  18.2065  18.2065  19.3663
    19.6696

          k =-0.1592-0.2757 0.2815 (   522 PWs)   bands (ev):

    -3.0124   4.5213   8.9694  13.3357  13.4246  14.8148  16.8672  20.2907
    21.0048

          k = 0.3184 0.5515-0.0563 (   520 PWs)   bands (ev):

    -0.7101   0.8384   9.8641  10.6255  12.1982  15.4120  17.7629  18.3299
    23.2479

          k = 0.1592 0.2757 0.0563 (   525 PWs)   bands (ev):

    -3.7777   6.7386  10.2270  11.0568  13.2384  17.4420  18.2544  18.9203
    19.8982

          k =-0.3184 0.0000 0.3941 (   519 PWs)   bands (ev):

    -2.2637   5.1506   8.3940   8.8562   9.7476  16.5606  20.2147  21.2383
    21.8780

          k = 0.1592 0.8272 0.0563 (   510 PWs)   bands (ev):

     0.5723   2.1424   5.3667   6.8000  12.5725  17.2256  18.9894  22.9831
    23.7541

          k = 0.0000 0.5515 0.1689 (   521 PWs)   bands (ev):

    -1.4896   2.9366   7.5634   9.1305  13.1898  15.6353  19.4379  20.6072
    21.5929

          k = 0.6368 0.0000-0.2815 (   510 PWs)   bands (ev):

    -0.2114   4.3514   4.5930   8.1039   9.0040  15.7984  21.5750  22.7486
    25.6536

          k = 0.0000 0.0000 0.5067 (   522 PWs)   bands (ev):

    -2.2415   2.4008  11.9858  11.9858  14.0699  14.0699  15.4820  16.8094
    24.4855

          k = 0.4776 0.8272 0.1689 (   520 PWs)   bands (ev):

     0.0516   1.3605   6.1380   9.8784  11.5864  16.8280  19.7269  21.9504
    23.2260

     the Fermi energy is    14.1325 ev

!    total energy              =     -25.36505792 Ry
     Harris-Foulkes estimate   =     -25.36505792 Ry
     estimated scf accuracy    <          1.6E-09 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   -0.00058647
     atom    2 type  1   force =     0.00000000    0.00000000    0.00058647

     Total force =     0.000829     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  660.59
   0.00452777   0.00000000  -0.00000000        666.06      0.00     -0.00
   0.00000000   0.00452777   0.00000000          0.00    666.06      0.00
  -0.00000000   0.00000000   0.00441635         -0.00      0.00    649.67


     Entering Dynamics;  it =     8   time =  0.05082 pico-seconds

  new lattice vectors (alat unit) :
   0.536552590   0.000000000   0.757851390
  -0.268276149   0.464668117   0.757851429
  -0.268276149  -0.464668117   0.757851429
  new unit-cell volume =    195.2886 (a.u.)^3
  new positions in cryst coord
As       0.250096091   0.250096102   0.250096102
As      -0.250096091  -0.250096102  -0.250096102
  new positions in cart coord (alat unit)
As       0.000000067   0.000000000   0.568607046
As      -0.000000067  -0.000000000  -0.568607046

     Ekin =     0.01402024 Ry    T = 2431.8 K  Etot =   -24.73400934
     new unit-cell volume =    195.28863 a.u.^3 (    28.93879 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.536552590   0.000000000   0.757851390
  -0.268276149   0.464668117   0.757851429
  -0.268276149  -0.464668117   0.757851429

ATOMIC_POSITIONS (crystal)
As       0.250096091   0.250096102   0.250096102
As      -0.250096091  -0.250096102  -0.250096102



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.70419, renormalised to   10.00000

     total cpu time spent up to now is        4.6 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        4.7 secs

          k = 0.0000 0.0000 0.1649     band energies (ev):

    -5.1385   7.5617  10.3670  10.3670  12.8457  16.5737  16.5737  17.5270
    18.1182

          k =-0.1553-0.2690 0.2749     band energies (ev):

    -3.6928   3.3650   7.8486  11.9918  12.0332  13.2566  14.9258  18.4519
    19.2791

          k = 0.3106 0.5380-0.0550     band energies (ev):

    -1.5231  -0.0639   8.6691   9.4241  10.7718  13.9458  15.9286  16.5359
    21.4636

          k = 0.1553 0.2690 0.0550     band energies (ev):

    -4.4194   5.4240   9.0324   9.7177  11.8532  15.5405  16.7039  17.2512
    18.0462

          k =-0.3106 0.0000 0.3849     band energies (ev):

    -2.9903   3.9231   7.2583   7.7479   8.4531  15.1894  18.4535  19.2942
    19.7157

          k = 0.1553 0.8070 0.0550     band energies (ev):

    -0.3590   1.1171   4.4443   5.8019  11.1251  15.5492  17.4665  20.9952
    21.9455

          k = 0.0000 0.5380 0.1649     band energies (ev):

    -2.2600   1.8688   6.5161   7.9650  11.7387  14.0819  17.7825  18.6895
    19.6630

          k = 0.6213 0.0000-0.2749     band energies (ev):

    -1.1030   3.1583   3.7180   7.0427   7.7491  14.4672  19.7202  20.6945
    23.4054

          k = 0.0000 0.0000 0.4948     band energies (ev):

    -2.9595   1.4165  10.6931  10.6931  12.6789  12.6789  13.6429  14.9852
    22.4399

          k = 0.4659 0.8070 0.1649     band energies (ev):

    -0.8033   0.3909   5.1698   8.7193  10.1547  15.2515  17.7202  20.2178
    21.2243

     the Fermi energy is    12.7413 ev

     total energy              =     -25.41458134 Ry
     Harris-Foulkes estimate   =     -25.95656744 Ry
     estimated scf accuracy    <       0.00034188 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.42E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.8 secs

          k = 0.0000 0.0000 0.1649     band energies (ev):

    -5.0166   7.6107  10.4417  10.4417  12.8797  16.6868  16.6868  17.6484
    18.4191

          k =-0.1553-0.2690 0.2749     band energies (ev):

    -3.5752   3.4386   7.9905  12.0995  12.1253  13.4067  15.0309  18.5595
    19.5582

          k = 0.3106 0.5380-0.0550     band energies (ev):

    -1.4149   0.0375   8.8174   9.5501  10.9098  14.0461  16.0805  16.6635
    21.7062

          k = 0.1553 0.2690 0.0550     band energies (ev):

    -4.2996   5.4812   9.1413   9.8123  11.9970  15.6059  17.0115  17.3560
    18.1613

          k =-0.3106 0.0000 0.3849     band energies (ev):

    -2.8779   3.9818   7.4225   7.8764   8.5663  15.5340  18.5385  19.3885
    19.7420

          k = 0.1553 0.8070 0.0550     band energies (ev):

    -0.2749   1.1965   4.6335   5.9715  11.2260  15.6303  17.7732  21.0621
    22.2059

          k = 0.0000 0.5380 0.1649     band energies (ev):

    -2.1496   1.9467   6.6784   8.1214  11.8303  14.2053  17.9776  18.8666
    19.7522

          k = 0.6213 0.0000-0.2749     band energies (ev):

    -1.0175   3.2179   3.9143   7.1790   7.8691  14.8166  19.7703  20.7463
    23.3972

          k = 0.0000 0.0000 0.4948     band energies (ev):

    -2.8441   1.5114  10.7995  10.7995  12.7991  12.7991  13.8071  15.1591
    22.6564

          k = 0.4659 0.8070 0.1649     band energies (ev):

    -0.6999   0.4734   5.3517   8.8531  10.3046  15.3171  17.8223  20.4212
    21.3438

     the Fermi energy is    12.8498 ev

     total energy              =     -25.41565769 Ry
     Harris-Foulkes estimate   =     -25.41575480 Ry
     estimated scf accuracy    <       0.00030851 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.09E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.9 secs

          k = 0.0000 0.0000 0.1649     band energies (ev):

    -5.0058   7.6262  10.4545  10.4545  12.8970  16.6978  16.6978  17.6601
    18.4187

          k =-0.1553-0.2690 0.2749     band energies (ev):

    -3.5641   3.4524   7.9995  12.1122  12.1354  13.4159  15.0436  18.5717
    19.5596

          k = 0.3106 0.5380-0.0550     band energies (ev):

    -1.4032   0.0496   8.8261   9.5598  10.9196  14.0576  16.0902  16.6744
    21.7094

          k = 0.1553 0.2690 0.0550     band energies (ev):

    -4.2887   5.4961   9.1520   9.8245  12.0061  15.6211  17.0103  17.3676
    18.1733

          k =-0.3106 0.0000 0.3849     band energies (ev):

    -2.8665   3.9967   7.4302   7.8858   8.5772  15.5308  18.5515  19.4020
    19.7597

          k = 0.1553 0.8070 0.0550     band energies (ev):

    -0.2617   1.2100   4.6395   5.9787  11.2377  15.6435  17.7724  21.0775
    22.2079

          k = 0.0000 0.5380 0.1649     band energies (ev):

    -2.1381   1.9603   6.6860   8.1296  11.8427  14.2159  17.9851  18.8733
    19.7657

          k = 0.6213 0.0000-0.2749     band energies (ev):

    -1.0043   3.2328   3.9199   7.1879   7.8797  14.8132  19.7857  20.7626
    23.4177

          k = 0.0000 0.0000 0.4948     band energies (ev):

    -2.8329   1.5239  10.8105  10.8105  12.8093  12.8093  13.8164  15.1678
    22.6626

          k = 0.4659 0.8070 0.1649     band energies (ev):

    -0.6879   0.4867   5.3582   8.8623  10.3137  15.3308  17.8352  20.4278
    21.3549

     the Fermi energy is    12.8619 ev

     total energy              =     -25.41561196 Ry
     Harris-Foulkes estimate   =     -25.41566277 Ry
     estimated scf accuracy    <       0.00009590 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.59E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.9 secs

          k = 0.0000 0.0000 0.1649     band energies (ev):

    -4.9896   7.6491  10.4739  10.4739  12.9223  16.7145  16.7145  17.6771
    18.4181

          k =-0.1553-0.2690 0.2749     band energies (ev):

    -3.5477   3.4730   8.0127  12.1309  12.1510  13.4295  15.0623  18.5898
    19.5618

          k = 0.3106 0.5380-0.0550     band energies (ev):

    -1.3859   0.0675   8.8390   9.5743  10.9341  14.0749  16.1045  16.6906
    21.7144

          k = 0.1553 0.2690 0.0550     band energies (ev):

    -4.2724   5.5183   9.1681   9.8423  12.0196  15.6436  17.0088  17.3851
    18.1908

          k =-0.3106 0.0000 0.3849     band energies (ev):

    -2.8495   4.0188   7.4417   7.9001   8.5935  15.5264  18.5710  19.4216
    19.7858

          k = 0.1553 0.8070 0.0550     band energies (ev):

    -0.2420   1.2301   4.6485   5.9895  11.2553  15.6632  17.7714  21.1002
    22.2111

          k = 0.0000 0.5380 0.1649     band energies (ev):

    -2.1209   1.9805   6.6975   8.1417  11.8610  14.2316  17.9960  18.8835
    19.7858

          k = 0.6213 0.0000-0.2749     band energies (ev):

    -0.9848   3.2549   3.9283   7.2014   7.8953  14.8084  19.8087  20.7865
    23.4481

          k = 0.0000 0.0000 0.4948     band energies (ev):

    -2.8163   1.5424  10.8269  10.8269  12.8247  12.8247  13.8299  15.1803
    22.6718

          k = 0.4659 0.8070 0.1649     band energies (ev):

    -0.6702   0.5065   5.3679   8.8761  10.3273  15.3515  17.8542  20.4374
    21.3714

     the Fermi energy is    12.8796 ev

     total energy              =     -25.41562318 Ry
     Harris-Foulkes estimate   =     -25.41562531 Ry
     estimated scf accuracy    <       0.00000399 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.99E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.0 secs

          k = 0.0000 0.0000 0.1649     band energies (ev):

    -4.9934   7.6438  10.4694  10.4694  12.9164  16.7106  16.7106  17.6731
    18.4183

          k =-0.1553-0.2690 0.2749     band energies (ev):

    -3.5515   3.4682   8.0097  12.1266  12.1474  13.4264  15.0580  18.5856
    19.5613

          k = 0.3106 0.5380-0.0550     band energies (ev):

    -1.3899   0.0634   8.8360   9.5710  10.9307  14.0709  16.1012  16.6869
    21.7133

          k = 0.1553 0.2690 0.0550     band energies (ev):

    -4.2762   5.5131   9.1644   9.8382  12.0165  15.6384  17.0093  17.3811
    18.1867

          k =-0.3106 0.0000 0.3849     band energies (ev):

    -2.8534   4.0137   7.4391   7.8968   8.5897  15.5276  18.5665  19.4170
    19.7797

          k = 0.1553 0.8070 0.0550     band energies (ev):

    -0.2466   1.2254   4.6465   5.9870  11.2513  15.6586  17.7717  21.0949
    22.2104

          k = 0.0000 0.5380 0.1649     band energies (ev):

    -2.1249   1.9758   6.6949   8.1389  11.8567  14.2280  17.9935  18.8812
    19.7811

          k = 0.6213 0.0000-0.2749     band energies (ev):

    -0.9893   3.2498   3.9264   7.1984   7.8917  14.8096  19.8034  20.7809
    23.4410

          k = 0.0000 0.0000 0.4948     band energies (ev):

    -2.8201   1.5381  10.8231  10.8231  12.8212  12.8212  13.8267  15.1773
    22.6696

          k = 0.4659 0.8070 0.1649     band energies (ev):

    -0.6743   0.5019   5.3657   8.8729  10.3242  15.3467  17.8498  20.4352
    21.3675

     the Fermi energy is    12.8756 ev

     total energy              =     -25.41562379 Ry
     Harris-Foulkes estimate   =     -25.41562406 Ry
     estimated scf accuracy    <       0.00000054 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.39E-09,  avg # of iterations =  1.3

     total cpu time spent up to now is        5.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1649 (   531 PWs)   bands (ev):

    -4.9922   7.6454  10.4708  10.4708  12.9181  16.7118  16.7118  17.6743
    18.4183

          k =-0.1553-0.2690 0.2749 (   522 PWs)   bands (ev):

    -3.5503   3.4696   8.0106  12.1280  12.1485  13.4273  15.0593  18.5868
    19.5615

          k = 0.3106 0.5380-0.0550 (   520 PWs)   bands (ev):

    -1.3887   0.0646   8.8370   9.5721  10.9318  14.0722  16.1022  16.6880
    21.7137

          k = 0.1553 0.2690 0.0550 (   525 PWs)   bands (ev):

    -4.2750   5.5147   9.1655   9.8395  12.0174  15.6399  17.0093  17.3823
    18.1880

          k =-0.3106 0.0000 0.3849 (   519 PWs)   bands (ev):

    -2.8522   4.0152   7.4400   7.8979   8.5909  15.5274  18.5679  19.4184
    19.7815

          k = 0.1553 0.8070 0.0550 (   510 PWs)   bands (ev):

    -0.2452   1.2268   4.6471   5.9878  11.2525  15.6600  17.7718  21.0965
    22.2107

          k = 0.0000 0.5380 0.1649 (   521 PWs)   bands (ev):

    -2.1237   1.9772   6.6957   8.1398  11.8580  14.2291  17.9943  18.8819
    19.7825

          k = 0.6213 0.0000-0.2749 (   510 PWs)   bands (ev):

    -0.9879   3.2513   3.9270   7.1993   7.8928  14.8094  19.8050  20.7825
    23.4431

          k = 0.0000 0.0000 0.4948 (   522 PWs)   bands (ev):

    -2.8190   1.5394  10.8243  10.8243  12.8223  12.8223  13.8277  15.1782
    22.6703

          k = 0.4659 0.8070 0.1649 (   520 PWs)   bands (ev):

    -0.6730   0.5032   5.3664   8.8739  10.3251  15.3482  17.8511  20.4359
    21.3687

     the Fermi energy is    12.8768 ev

!    total energy              =     -25.41562384 Ry
     Harris-Foulkes estimate   =     -25.41562384 Ry
     estimated scf accuracy    <          4.9E-09 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   -0.00037000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00037000

     Total force =     0.000523     Total SCF correction =     0.000003


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  436.69
   0.00300954   0.00000000  -0.00000000        442.72      0.00     -0.00
   0.00000000   0.00300953  -0.00000000          0.00    442.72     -0.00
  -0.00000000   0.00000000   0.00288659         -0.00      0.00    424.63


     Entering Dynamics;  it =     9   time =  0.05808 pico-seconds

  new lattice vectors (alat unit) :
   0.533147657   0.000000000   0.752912566
  -0.266573688   0.461719359   0.752912605
  -0.266573688  -0.461719359   0.752912605
  new unit-cell volume =    191.5613 (a.u.)^3
  new positions in cryst coord
As       0.250078002   0.250078013   0.250078013
As      -0.250078002  -0.250078013  -0.250078013
  new positions in cart coord (alat unit)
As       0.000000064   0.000000000   0.564860646
As      -0.000000064  -0.000000000  -0.564860646

     Ekin =     0.00322698 Ry    T = 2141.9 K  Etot =   -24.74862419
     new unit-cell volume =    191.56134 a.u.^3 (    28.38646 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.533147657   0.000000000   0.752912566
  -0.266573688   0.461719359   0.752912605
  -0.266573688  -0.461719359   0.752912605

ATOMIC_POSITIONS (crystal)
As       0.250078002   0.250078013   0.250078013
As      -0.250078002  -0.250078013  -0.250078013



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.80543, renormalised to   10.00000

     total cpu time spent up to now is        5.2 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 =  3.2

     total cpu time spent up to now is        5.3 secs

          k = 0.0000 0.0000 0.1660     band energies (ev):

    -4.8334   8.0235  10.8040  10.8040  13.4392  17.1364  17.1364  18.1493
    18.8276

          k =-0.1563-0.2707 0.2767     band energies (ev):

    -3.3709   3.7714   8.3071  12.4845  12.4991  13.8312  15.5623  19.0687
    20.0051

          k = 0.3126 0.5415-0.0553     band energies (ev):

    -1.1759   0.3014   9.1523   9.8832  11.3017  14.4536  16.5803  17.1622
    22.1884

          k = 0.1563 0.2707 0.0553     band energies (ev):

    -4.1062   5.8581   9.4733  10.1879  12.3798  16.1486  17.4050  17.8186
    18.6693

          k =-0.3126 0.0000 0.3874     band energies (ev):

    -2.6604   4.3403   7.7353   8.1831   8.9234  15.8900  19.0231  19.9191
    20.3341

          k = 0.1563 0.8122 0.0553     band energies (ev):

    -0.0010   1.4942   4.8881   6.2511  11.6282  16.0926  18.1691  21.6228
    22.6809

          k = 0.0000 0.5415 0.1660     band energies (ev):

    -1.9217   2.2556   6.9693   8.4450  12.2376  14.6370  18.4466  19.3580
    20.2824

          k = 0.6252 0.0000-0.2767     band energies (ev):

    -0.7549   3.5650   4.1575   7.4731   8.2164  15.1639  20.2877  21.3143
    24.0259

          k = 0.0000 0.0000 0.4981     band energies (ev):

    -2.6284   1.8016  11.1562  11.1562  13.1811  13.1811  14.3013  15.6480
    23.2002

          k = 0.4689 0.8122 0.1660     band energies (ev):

    -0.4465   0.7592   5.6182   9.1731  10.6943  15.7534  18.3664  20.8971
    21.8805

     the Fermi energy is    13.2438 ev

     total energy              =     -25.40387523 Ry
     Harris-Foulkes estimate   =     -25.25459623 Ry
     estimated scf accuracy    <       0.00004237 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.24E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.4 secs

          k = 0.0000 0.0000 0.1660     band energies (ev):

    -4.8687   8.0080  10.7824  10.7824  13.4287  17.1040  17.1040  18.1136
    18.7425

          k =-0.1563-0.2707 0.2767     band energies (ev):

    -3.4051   3.7494   8.2663  12.4528  12.4735  13.7880  15.5314  19.0377
    19.9261

          k = 0.3126 0.5415-0.0553     band energies (ev):

    -1.2075   0.2717   9.1097   9.8471  11.2618  14.4248  16.5364  17.1253
    22.1198

          k = 0.1563 0.2707 0.0553     band energies (ev):

    -4.1409   5.8406   9.4420  10.1602  12.3385  16.1285  17.3190  17.7886
    18.6359

          k =-0.3126 0.0000 0.3874     band energies (ev):

    -2.6931   4.3224   7.6884   8.1463   8.8908  15.7924  18.9987  19.8913
    20.3257

          k = 0.1563 0.8122 0.0553     band energies (ev):

    -0.0258   1.4706   4.8342   6.2026  11.5991  16.0689  18.0821  21.6029
    22.6075

          k = 0.0000 0.5415 0.1660     band energies (ev):

    -1.9538   2.2325   6.9229   8.4001  12.2110  14.6015  18.3888  19.3097
    20.2565

          k = 0.6252 0.0000-0.2767     band energies (ev):

    -0.7802   3.5468   4.1016   7.4341   8.1819  15.0650  20.2731  21.2986
    24.0276

          k = 0.0000 0.0000 0.4981     band energies (ev):

    -2.6620   1.7737  11.1257  11.1257  13.1467  13.1467  14.2535  15.5976
    23.1390

          k = 0.4689 0.8122 0.1660     band energies (ev):

    -0.4768   0.7348   5.5663   9.1348  10.6513  15.7344  18.3363  20.8385
    21.8465

     the Fermi energy is    13.2093 ev

     total energy              =     -25.40395850 Ry
     Harris-Foulkes estimate   =     -25.40396481 Ry
     estimated scf accuracy    <       0.00001812 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.81E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.5 secs

          k = 0.0000 0.0000 0.1660     band energies (ev):

    -4.8717   8.0037  10.7787  10.7787  13.4238  17.1008  17.1008  18.1104
    18.7425

          k =-0.1563-0.2707 0.2767     band energies (ev):

    -3.4082   3.7455   8.2638  12.4498  12.4698  13.7854  15.5279  19.0342
    19.9257

          k = 0.3126 0.5415-0.0553     band energies (ev):

    -1.2108   0.2683   9.1073   9.8443  11.2590  14.4215  16.5337  17.1222
    22.1187

          k = 0.1563 0.2707 0.0553     band energies (ev):

    -4.1440   5.8364   9.4389  10.1568  12.3359  16.1243  17.3191  17.7852
    18.6325

          k =-0.3126 0.0000 0.3874     band energies (ev):

    -2.6963   4.3182   7.6861   8.1436   8.8877  15.7932  18.9949  19.8875
    20.3207

          k = 0.1563 0.8122 0.0553     band energies (ev):

    -0.0296   1.4668   4.8324   6.2006  11.5957  16.0651  18.0823  21.5986
    22.6068

          k = 0.0000 0.5415 0.1660     band energies (ev):

    -1.9571   2.2286   6.9207   8.3978  12.2075  14.5985  18.3871  19.3072
    20.2527

          k = 0.6252 0.0000-0.2767     band energies (ev):

    -0.7839   3.5427   4.0999   7.4315   8.1789  15.0659  20.2687  21.2940
    24.0218

          k = 0.0000 0.0000 0.4981     band energies (ev):

    -2.6652   1.7701  11.1225  11.1225  13.1437  13.1437  14.2510  15.5953
    23.1371

          k = 0.4689 0.8122 0.1660     band energies (ev):

    -0.4801   0.7310   5.5644   9.1321  10.6487  15.7304  18.3327  20.8369
    21.8431

     the Fermi energy is    13.2064 ev

     total energy              =     -25.40395665 Ry
     Harris-Foulkes estimate   =     -25.40395888 Ry
     estimated scf accuracy    <       0.00000434 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.34E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1660 (   531 PWs)   bands (ev):

    -4.8750   7.9991  10.7748  10.7748  13.4187  17.0974  17.0974  18.1070
    18.7426

          k =-0.1563-0.2707 0.2767 (   522 PWs)   bands (ev):

    -3.4115   3.7414   8.2611  12.4467  12.4660  13.7826  15.5242  19.0306
    19.9252

          k = 0.3126 0.5415-0.0553 (   520 PWs)   bands (ev):

    -1.2143   0.2647   9.1047   9.8413  11.2561  14.4180  16.5309  17.1190
    22.1177

          k = 0.1563 0.2707 0.0553 (   525 PWs)   bands (ev):

    -4.1473   5.8320   9.4357  10.1531  12.3332  16.1200  17.3192  17.7817
    18.6290

          k =-0.3126 0.0000 0.3874 (   519 PWs)   bands (ev):

    -2.6997   4.3138   7.6838   8.1407   8.8844  15.7940  18.9910  19.8836
    20.3155

          k = 0.1563 0.8122 0.0553 (   510 PWs)   bands (ev):

    -0.0335   1.4628   4.8306   6.1984  11.5922  16.0612  18.0824  21.5942
    22.6059

          k = 0.0000 0.5415 0.1660 (   521 PWs)   bands (ev):

    -1.9605   2.2246   6.9183   8.3953  12.2038  14.5953  18.3853  19.3047
    20.2487

          k = 0.6252 0.0000-0.2767 (   510 PWs)   bands (ev):

    -0.7878   3.5383   4.0982   7.4288   8.1757  15.0668  20.2640  21.2892
    24.0157

          k = 0.0000 0.0000 0.4981 (   522 PWs)   bands (ev):

    -2.6685   1.7665  11.1192  11.1192  13.1406  13.1406  14.2483  15.5928
    23.1352

          k = 0.4689 0.8122 0.1660 (   520 PWs)   bands (ev):

    -0.4837   0.7271   5.5624   9.1293  10.6459  15.7262  18.3289  20.8351
    21.8396

     the Fermi energy is    13.2033 ev

!    total energy              =     -25.40395716 Ry
     Harris-Foulkes estimate   =     -25.40395720 Ry
     estimated scf accuracy    <       0.00000008 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   -0.00033450
     atom    2 type  1   force =     0.00000000    0.00000000    0.00033450

     Total force =     0.000473     Total SCF correction =     0.000003


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  487.79
   0.00335747   0.00000000  -0.00000000        493.90      0.00     -0.00
   0.00000000   0.00335747   0.00000000          0.00    493.90      0.00
  -0.00000000   0.00000000   0.00323286         -0.00      0.00    475.57


     Entering Dynamics;  it =    10   time =  0.06534 pico-seconds

  new lattice vectors (alat unit) :
   0.529296293   0.000000000   0.750677639
  -0.264648017   0.458383980   0.750677682
  -0.264648017  -0.458383980   0.750677682
  new unit-cell volume =    188.2433 (a.u.)^3
  new positions in cryst coord
As       0.250052908   0.250052919   0.250052919
As      -0.250052908  -0.250052919  -0.250052919
  new positions in cart coord (alat unit)
As       0.000000059   0.000000000   0.563127417
As      -0.000000059  -0.000000000  -0.563127417

     Ekin =     0.00062720 Ry    T = 1906.4 K  Etot =   -24.75222607
     new unit-cell volume =    188.24329 a.u.^3 (    27.89478 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.529296293   0.000000000   0.750677639
  -0.264648017   0.458383980   0.750677682
  -0.264648017  -0.458383980   0.750677682

ATOMIC_POSITIONS (crystal)
As       0.250052908   0.250052919   0.250052919
As      -0.250052908  -0.250052919  -0.250052919



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.82374, renormalised to   10.00000

     total cpu time spent up to now is        5.7 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 =  3.3

     total cpu time spent up to now is        5.8 secs

          k = 0.0000 0.0000 0.1665     band energies (ev):

    -4.7291   8.2928  11.1162  11.1162  13.9227  17.4947  17.4947  18.5744
    19.0780

          k =-0.1574-0.2727 0.2775     band energies (ev):

    -3.2469   4.0313   8.4927  12.7812  12.8118  14.1756  15.9981  19.4342
    20.3830

          k = 0.3149 0.5454-0.0555     band energies (ev):

    -1.0073   0.4865   9.3592  10.1452  11.6094  14.7643  16.9673  17.4892
    22.4626

          k = 0.1574 0.2727 0.0555     band energies (ev):

    -3.9883   6.1624   9.7464  10.4486  12.6546  16.5521  17.6399  18.1653
    19.0699

          k =-0.3149 0.0000 0.3885     band energies (ev):

    -2.5278   4.5823   7.9678   8.4382   9.2006  16.1279  19.4354  20.3836
    20.8682

          k = 0.1574 0.8181 0.0555     band energies (ev):

     0.1891   1.7215   5.0618   6.4190  11.9287  16.4781  18.4793  22.0421
    22.9964

          k = 0.0000 0.5454 0.1665     band energies (ev):

    -1.7671   2.4940   7.1708   8.6675  12.5172  14.9337  18.7923  19.7733
    20.7218

          k = 0.6298 0.0000-0.2775     band energies (ev):

    -0.5678   3.8198   4.3035   7.7115   8.4681  15.3721  20.6919  21.7782
    24.5249

          k = 0.0000 0.0000 0.4995     band energies (ev):

    -2.5063   1.9716  11.4641  11.4641  13.5020  13.5020  14.7417  16.0786
    23.6035

          k = 0.4723 0.8181 0.1665     band energies (ev):

    -0.2916   0.9439   5.8121   9.4345  11.0178  16.1289  18.8591  21.2421
    22.3218

     the Fermi energy is    13.5647 ev

     total energy              =     -25.39223101 Ry
     Harris-Foulkes estimate   =     -25.25573785 Ry
     estimated scf accuracy    <       0.00003552 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.55E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.9 secs

          k = 0.0000 0.0000 0.1665     band energies (ev):

    -4.7624   8.2766  11.0954  11.0954  13.9127  17.4638  17.4638  18.5415
    19.0015

          k =-0.1574-0.2727 0.2775     band energies (ev):

    -3.2792   4.0098   8.4545  12.7470  12.7913  14.1357  15.9682  19.4043
    20.3123

          k = 0.3149 0.5454-0.0555     band energies (ev):

    -1.0374   0.4580   9.3196  10.1112  11.5728  14.7367  16.9262  17.4535
    22.3998

          k = 0.1574 0.2727 0.0555     band energies (ev):

    -4.0211   6.1447   9.7168  10.4232  12.6161  16.5296  17.5631  18.1364
    19.0384

          k =-0.3149 0.0000 0.3885     band energies (ev):

    -2.5589   4.5640   7.9244   8.4037   9.1707  16.0393  19.4118  20.3575
    20.8595

          k = 0.1574 0.8181 0.0555     band energies (ev):

     0.1650   1.6986   5.0121   6.3741  11.9010  16.4558  18.4006  22.0204
    22.9310

          k = 0.0000 0.5454 0.1665     band energies (ev):

    -1.7977   2.4714   7.1279   8.6259  12.4918  14.9001  18.7353  19.7325
    20.6968

          k = 0.6298 0.0000-0.2775     band energies (ev):

    -0.5922   3.8013   4.2520   7.6750   8.4365  15.2821  20.6769  21.7626
    24.5245

          k = 0.0000 0.0000 0.4995     band energies (ev):

    -2.5381   1.9445  11.4352  11.4352  13.4696  13.4696  14.6974  16.0324
    23.5488

          k = 0.4723 0.8181 0.1665     band energies (ev):

    -0.3206   0.9200   5.7643   9.3986  10.9780  16.1104  18.8308  21.1848
    22.2937

     the Fermi energy is    13.5322 ev

     total energy              =     -25.39229725 Ry
     Harris-Foulkes estimate   =     -25.39230220 Ry
     estimated scf accuracy    <       0.00001422 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.0 secs

          k = 0.0000 0.0000 0.1665     band energies (ev):

    -4.7652   8.2728  11.0920  11.0920  13.9084  17.4609  17.4609  18.5387
    19.0016

          k =-0.1574-0.2727 0.2775     band energies (ev):

    -3.2820   4.0063   8.4523  12.7445  12.7879  14.1335  15.9651  19.4012
    20.3118

          k = 0.3149 0.5454-0.0555     band energies (ev):

    -1.0403   0.4550   9.3174  10.1087  11.5704  14.7337  16.9238  17.4508
    22.3989

          k = 0.1574 0.2727 0.0555     band energies (ev):

    -4.0238   6.1410   9.7140  10.4201  12.6138  16.5261  17.5631  18.1334
    19.0355

          k =-0.3149 0.0000 0.3885     band energies (ev):

    -2.5617   4.5603   7.9224   8.4012   9.1678  16.0400  19.4084  20.3542
    20.8550

          k = 0.1574 0.8181 0.0555     band energies (ev):

     0.1617   1.6952   5.0106   6.3722  11.8980  16.4524  18.4007  22.0168
    22.9302

          k = 0.0000 0.5454 0.1665     band energies (ev):

    -1.8006   2.4680   7.1259   8.6238  12.4887  14.8975  18.7340  19.7301
    20.6934

          k = 0.6298 0.0000-0.2775     band energies (ev):

    -0.5955   3.7977   4.2506   7.6727   8.4338  15.2829  20.6729  21.7586
    24.5193

          k = 0.0000 0.0000 0.4995     band energies (ev):

    -2.5409   1.9414  11.4324  11.4324  13.4669  13.4669  14.6952  16.0303
    23.5471

          k = 0.4723 0.8181 0.1665     band energies (ev):

    -0.3236   0.9167   5.7626   9.3962  10.9757  16.1069  18.8277  21.1835
    22.2905

     the Fermi energy is    13.5296 ev

     total energy              =     -25.39229588 Ry
     Harris-Foulkes estimate   =     -25.39229756 Ry
     estimated scf accuracy    <       0.00000332 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.32E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1665 (   531 PWs)   bands (ev):

    -4.7679   8.2690  11.0886  11.0886  13.9039  17.4580  17.4580  18.5359
    19.0016

          k =-0.1574-0.2727 0.2775 (   522 PWs)   bands (ev):

    -3.2848   4.0028   8.4500  12.7419  12.7844  14.1312  15.9620  19.3981
    20.3114

          k = 0.3149 0.5454-0.0555 (   520 PWs)   bands (ev):

    -1.0432   0.4519   9.3152  10.1061  11.5679  14.7307  16.9214  17.4481
    22.3980

          k = 0.1574 0.2727 0.0555 (   525 PWs)   bands (ev):

    -4.0266   6.1372   9.7111  10.4170  12.6115  16.5225  17.5630  18.1303
    19.0325

          k =-0.3149 0.0000 0.3885 (   519 PWs)   bands (ev):

    -2.5646   4.5566   7.9204   8.3987   9.1649  16.0408  19.4050  20.3509
    20.8504

          k = 0.1574 0.8181 0.0555 (   510 PWs)   bands (ev):

     0.1583   1.6918   5.0090   6.3704  11.8950  16.4490  18.4009  22.0131
    22.9294

          k = 0.0000 0.5454 0.1665 (   521 PWs)   bands (ev):

    -1.8035   2.4645   7.1239   8.6217  12.4855  14.8948  18.7327  19.7277
    20.6900

          k = 0.6298 0.0000-0.2775 (   510 PWs)   bands (ev):

    -0.5988   3.7939   4.2491   7.6703   8.4310  15.2837  20.6689  21.7545
    24.5140

          k = 0.0000 0.0000 0.4995 (   522 PWs)   bands (ev):

    -2.5438   1.9383  11.4294  11.4294  13.4642  13.4642  14.6930  16.0283
    23.5454

          k = 0.4723 0.8181 0.1665 (   520 PWs)   bands (ev):

    -0.3266   0.9134   5.7609   9.3938  10.9734  16.1032  18.8245  21.1822
    22.2872

     the Fermi energy is    13.5269 ev

!    total energy              =     -25.39229626 Ry
     Harris-Foulkes estimate   =     -25.39229629 Ry
     estimated scf accuracy    <       0.00000006 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   -0.00024689
     atom    2 type  1   force =     0.00000000    0.00000000    0.00024689

     Total force =     0.000349     Total SCF correction =     0.000001


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  540.05
   0.00372958   0.00000000  -0.00000000        548.64      0.00     -0.00
  -0.00000000   0.00372958   0.00000000         -0.00    548.64      0.00
  -0.00000000   0.00000000   0.00355437         -0.00      0.00    522.87


     Entering Dynamics;  it =    11   time =  0.07260 pico-seconds

  new lattice vectors (alat unit) :
   0.532682837   0.000000000   0.751783502
  -0.266341285   0.461316812   0.751783546
  -0.266341285  -0.461316812   0.751783546
  new unit-cell volume =    190.9407 (a.u.)^3
  new positions in cryst coord
As       0.250022519   0.250022530   0.250022530
As      -0.250022519  -0.250022530  -0.250022530
  new positions in cart coord (alat unit)
As       0.000000061   0.000000000   0.563888453
As      -0.000000061  -0.000000000  -0.563888453

     Ekin =     0.00032163 Ry    T = 1716.9 K  Etot =   -24.75214858
     new unit-cell volume =    190.94070 a.u.^3 (    28.29449 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.532682837   0.000000000   0.751783502
  -0.266341285   0.461316812   0.751783546
  -0.266341285  -0.461316812   0.751783546

ATOMIC_POSITIONS (crystal)
As       0.250022519   0.250022530   0.250022530
As      -0.250022519  -0.250022530  -0.250022530



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.14126, 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 =  3.2

     total cpu time spent up to now is        6.3 secs

          k = 0.0000 0.0000 0.1663     band energies (ev):

    -4.8844   8.0489  10.8015  10.8015  13.4888  17.1343  17.1343  18.1473
    18.7422

          k =-0.1564-0.2710 0.2771     band energies (ev):

    -3.4166   3.7647   8.2767  12.4701  12.4968  13.8059  15.5749  19.0843
    19.9235

          k = 0.3129 0.5419-0.0554     band energies (ev):

    -1.2133   0.2721   9.1212   9.8551  11.2775  14.4522  16.5691  17.1702
    22.1480

          k = 0.1564 0.2710 0.0554     band energies (ev):

    -4.1552   5.8655   9.4513  10.1860  12.3554  16.1849  17.3179  17.8256
    18.6760

          k =-0.3129 0.0000 0.3880     band energies (ev):

    -2.7011   4.3498   7.6870   8.1472   8.9061  15.7699  19.0367  19.9328
    20.3882

          k = 0.1564 0.8129 0.0554     band energies (ev):

    -0.0201   1.4791   4.8194   6.1995  11.6261  16.1050  18.0685  21.6624
    22.6263

          k = 0.0000 0.5419 0.1663     band energies (ev):

    -1.9613   2.2430   6.9199   8.4047  12.2439  14.6330  18.4046  19.3391
    20.3023

          k = 0.6258 0.0000-0.2771     band energies (ev):

    -0.7776   3.5692   4.0858   7.4321   8.1964  15.0430  20.3277  21.3585
    24.1104

          k = 0.0000 0.0000 0.4988     band energies (ev):

    -2.6695   1.7850  11.1378  11.1378  13.1617  13.1617  14.2747  15.6171
    23.1714

          k = 0.4693 0.8129 0.1663     band energies (ev):

    -0.4756   0.7450   5.5536   9.1376  10.6620  15.7676  18.3765  20.8588
    21.8915

     the Fermi energy is    13.2244 ev

     total energy              =     -25.40184781 Ry
     Harris-Foulkes estimate   =     -25.51095352 Ry
     estimated scf accuracy    <       0.00001927 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.4 secs

          k = 0.0000 0.0000 0.1663     band energies (ev):

    -4.8587   8.0604  10.8174  10.8175  13.4966  17.1581  17.1581  18.1730
    18.8034

          k =-0.1564-0.2710 0.2771     band energies (ev):

    -3.3917   3.7810   8.3062  12.4968  12.5122  13.8372  15.5977  19.1072
    19.9802

          k = 0.3129 0.5419-0.0554     band energies (ev):

    -1.1902   0.2939   9.1521   9.8814  11.3063  14.4734  16.6011  17.1973
    22.1974

          k = 0.1564 0.2710 0.0554     band energies (ev):

    -4.1298   5.8786   9.4742  10.2060  12.3854  16.2007  17.3790  17.8478
    18.7003

          k =-0.3129 0.0000 0.3880     band energies (ev):

    -2.6771   4.3631   7.7211   8.1741   8.9297  15.8402  19.0548  19.9530
    20.3947

          k = 0.1564 0.8129 0.0554     band energies (ev):

    -0.0018   1.4965   4.8585   6.2347  11.6473  16.1224  18.1312  21.6779
    22.6785

          k = 0.0000 0.5419 0.1663     band energies (ev):

    -1.9378   2.2601   6.9535   8.4372  12.2632  14.6589  18.4483  19.3724
    20.3215

          k = 0.6258 0.0000-0.2771     band energies (ev):

    -0.7590   3.5827   4.1263   7.4605   8.2214  15.1143  20.3387  21.3700
    24.1096

          k = 0.0000 0.0000 0.4988     band energies (ev):

    -2.6450   1.8055  11.1602  11.1602  13.1870  13.1870  14.3094  15.6535
    23.2153

          k = 0.4693 0.8129 0.1663     band energies (ev):

    -0.4535   0.7629   5.5912   9.1656  10.6932  15.7817  18.3986  20.9017
    21.9156

     the Fermi energy is    13.2496 ev

     total energy              =     -25.40189062 Ry
     Harris-Foulkes estimate   =     -25.40189400 Ry
     estimated scf accuracy    <       0.00001000 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.5 secs

          k = 0.0000 0.0000 0.1663     band energies (ev):

    -4.8565   8.0635  10.8201  10.8201  13.5001  17.1604  17.1604  18.1752
    18.8033

          k =-0.1564-0.2710 0.2771     band energies (ev):

    -3.3894   3.7837   8.3080  12.4988  12.5149  13.8390  15.6002  19.1096
    19.9805

          k = 0.3129 0.5419-0.0554     band energies (ev):

    -1.1878   0.2964   9.1538   9.8834  11.3083  14.4758  16.6030  17.1995
    22.1981

          k = 0.1564 0.2710 0.0554     band energies (ev):

    -4.1276   5.8815   9.4764  10.2084  12.3872  16.2037  17.3789  17.8502
    18.7027

          k =-0.3129 0.0000 0.3880     band energies (ev):

    -2.6748   4.3661   7.7226   8.1760   8.9319  15.8396  19.0575  19.9557
    20.3983

          k = 0.1564 0.8129 0.0554     band energies (ev):

     0.0009   1.4992   4.8597   6.2361  11.6497  16.1251  18.1310  21.6809
    22.6791

          k = 0.0000 0.5419 0.1663     band energies (ev):

    -1.9354   2.2629   6.9551   8.4388  12.2657  14.6611  18.4495  19.3742
    20.3243

          k = 0.6258 0.0000-0.2771     band energies (ev):

    -0.7564   3.5857   4.1275   7.4624   8.2236  15.1136  20.3419  21.3732
    24.1137

          k = 0.0000 0.0000 0.4988     band energies (ev):

    -2.6428   1.8080  11.1625  11.1625  13.1891  13.1891  14.3111  15.6551
    23.2165

          k = 0.4693 0.8129 0.1663     band energies (ev):

    -0.4511   0.7656   5.5925   9.1675  10.6951  15.7846  18.4011  20.9029
    21.9180

     the Fermi energy is    13.2517 ev

     total energy              =     -25.40188947 Ry
     Harris-Foulkes estimate   =     -25.40189080 Ry
     estimated scf accuracy    <       0.00000259 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1663 (   531 PWs)   bands (ev):

    -4.8540   8.0670  10.8232  10.8232  13.5040  17.1630  17.1630  18.1778
    18.8032

          k =-0.1564-0.2710 0.2771 (   522 PWs)   bands (ev):

    -3.3869   3.7869   8.3101  12.5011  12.5180  13.8411  15.6030  19.1124
    19.9809

          k = 0.3129 0.5419-0.0554 (   520 PWs)   bands (ev):

    -1.1851   0.2991   9.1558   9.8857  11.3105  14.4785  16.6051  17.2020
    22.1990

          k = 0.1564 0.2710 0.0554 (   525 PWs)   bands (ev):

    -4.1251   5.8850   9.4790  10.2112  12.3893  16.2070  17.3789  17.8529
    18.7054

          k =-0.3129 0.0000 0.3880 (   519 PWs)   bands (ev):

    -2.6722   4.3695   7.7245   8.1783   8.9345  15.8389  19.0606  19.9586
    20.4023

          k = 0.1564 0.8129 0.0554 (   510 PWs)   bands (ev):

     0.0039   1.5023   4.8611   6.2378  11.6525  16.1281  18.1309  21.6843
    22.6797

          k = 0.0000 0.5419 0.1663 (   521 PWs)   bands (ev):

    -1.9328   2.2660   6.9569   8.4407  12.2686  14.6635  18.4508  19.3762
    20.3273

          k = 0.6258 0.0000-0.2771 (   510 PWs)   bands (ev):

    -0.7534   3.5890   4.1288   7.4645   8.2260  15.1129  20.3455  21.3769
    24.1185

          k = 0.0000 0.0000 0.4988 (   522 PWs)   bands (ev):

    -2.6402   1.8108  11.1651  11.1651  13.1915  13.1915  14.3131  15.6570
    23.2180

          k = 0.4693 0.8129 0.1663 (   520 PWs)   bands (ev):

    -0.4483   0.7687   5.5941   9.1697  10.6971  15.7878  18.4040  20.9043
    21.9207

     the Fermi energy is    13.2542 ev

!    total energy              =     -25.40188977 Ry
     Harris-Foulkes estimate   =     -25.40188980 Ry
     estimated scf accuracy    <       0.00000005 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   -0.00009839
     atom    2 type  1   force =     0.00000000    0.00000000    0.00009839

     Total force =     0.000139     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  497.00
   0.00341664   0.00000000  -0.00000000        502.60      0.00     -0.00
   0.00000000   0.00341664  -0.00000000          0.00    502.60     -0.00
  -0.00000000   0.00000000   0.00330234         -0.00      0.00    485.79


     Entering Dynamics;  it =    12   time =  0.07986 pico-seconds

  new lattice vectors (alat unit) :
   0.532857301   0.000000000   0.750442616
  -0.266428522   0.461467903   0.750442663
  -0.266428522  -0.461467903   0.750442663
  new unit-cell volume =    190.7250 (a.u.)^3
  new positions in cryst coord
As       0.249990042   0.249990053   0.249990053
As      -0.249990042  -0.249990053  -0.249990053
  new positions in cart coord (alat unit)
As       0.000000059   0.000000000   0.562809582
As      -0.000000059  -0.000000000  -0.562809582

     Ekin =     0.00000273 Ry    T = 1560.8 K  Etot =   -24.75289267
     new unit-cell volume =    190.72501 a.u.^3 (    28.26253 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.532857301   0.000000000   0.750442616
  -0.266428522   0.461467903   0.750442663
  -0.266428522  -0.461467903   0.750442663

ATOMIC_POSITIONS (crystal)
As       0.249990042   0.249990053   0.249990053
As      -0.249990042  -0.249990053  -0.249990053



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.98869, renormalised to   10.00000

     total cpu time spent up to now is        6.7 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  3.33E-09,  avg # of iterations =  2.1

     total cpu time spent up to now is        6.8 secs

          k = 0.0000 0.0000 0.1666     band energies (ev):

    -4.8442   8.1130  10.8273  10.8273  13.5275  17.1852  17.1852  18.1919
    18.8465

          k =-0.1564-0.2709 0.2776     band energies (ev):

    -3.3759   3.7987   8.3475  12.5171  12.5311  13.8551  15.6280  19.1599
    19.9847

          k = 0.3128 0.5417-0.0555     band energies (ev):

    -1.1778   0.3112   9.1916   9.8964  11.3264  14.5037  16.6353  17.2614
    22.2704

          k = 0.1564 0.2709 0.0555     band energies (ev):

    -4.1167   5.8980   9.4848  10.2441  12.4167  16.2529  17.4249  17.8873
    18.7351

          k =-0.3128 0.0000 0.3887     band energies (ev):

    -2.6586   4.4024   7.7366   8.1792   8.9509  15.8598  19.0756  19.9699
    20.4152

          k = 0.1564 0.8126 0.0555     band energies (ev):

     0.0194   1.5122   4.8713   6.2639  11.6796  16.1450  18.1396  21.7314
    22.7286

          k = 0.0000 0.5417 0.1666     band energies (ev):

    -1.9243   2.2762   6.9731   8.4632  12.3083  14.7053  18.4774  19.3950
    20.3510

          k = 0.6256 0.0000-0.2776     band energies (ev):

    -0.7420   3.6105   4.1459   7.4667   8.2490  15.1435  20.3817  21.4086
    24.1652

          k = 0.0000 0.0000 0.4997     band energies (ev):

    -2.6227   1.8432  11.1667  11.1667  13.1984  13.1984  14.3146  15.6598
    23.2592

          k = 0.4692 0.8126 0.1666     band energies (ev):

    -0.4273   0.7926   5.6010   9.1737  10.7043  15.7982  18.4085  20.9360
    21.9495

     the Fermi energy is    13.2611 ev

     total energy              =     -25.40118478 Ry
     Harris-Foulkes estimate   =     -25.39246523 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.96E-09,  avg # of iterations =  2.9

     total cpu time spent up to now is        6.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1666 (   531 PWs)   bands (ev):

    -4.8461   8.1123  10.8262  10.8262  13.5271  17.1835  17.1835  18.1900
    18.8415

          k =-0.1564-0.2709 0.2776 (   522 PWs)   bands (ev):

    -3.3778   3.7976   8.3453  12.5151  12.5301  13.8527  15.6263  19.1583
    19.9801

          k = 0.3128 0.5417-0.0555 (   520 PWs)   bands (ev):

    -1.1795   0.3097   9.1893   9.8944  11.3243  14.5022  16.6329  17.2594
    22.2665

          k = 0.1564 0.2709 0.0555 (   525 PWs)   bands (ev):

    -4.1186   5.8971   9.4831  10.2427  12.4144  16.2518  17.4200  17.8857
    18.7334

          k =-0.3128 0.0000 0.3887 (   519 PWs)   bands (ev):

    -2.6604   4.4016   7.7339   8.1772   8.9491  15.8541  19.0743  19.9685
    20.4150

          k = 0.1564 0.8126 0.0555 (   510 PWs)   bands (ev):

     0.0182   1.5109   4.8682   6.2612  11.6781  16.1438  18.1345  21.7304
    22.7244

          k = 0.0000 0.5417 0.1666 (   521 PWs)   bands (ev):

    -1.9260   2.2750   6.9705   8.4607  12.3069  14.7034  18.4739  19.3925
    20.3496

          k = 0.6256 0.0000-0.2776 (   510 PWs)   bands (ev):

    -0.7433   3.6097   4.1427   7.4645   8.2471  15.1377  20.3810  21.4079
    24.1656

          k = 0.0000 0.0000 0.4997 (   522 PWs)   bands (ev):

    -2.6245   1.8417  11.1650  11.1650  13.1966  13.1966  14.3120  15.6571
    23.2558

          k = 0.4692 0.8126 0.1666 (   520 PWs)   bands (ev):

    -0.4289   0.7913   5.5980   9.1716  10.7020  15.7973  18.4069  20.9326
    21.9476

     the Fermi energy is    13.2592 ev

!    total energy              =     -25.40118509 Ry
     Harris-Foulkes estimate   =     -25.40118512 Ry
     estimated scf accuracy    <       0.00000006 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00000000   -0.00000000    0.00004330
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00004330

     Total force =     0.000061     Total SCF correction =     0.000002


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  500.47
   0.00343050   0.00000000  -0.00000000        504.64      0.00     -0.00
   0.00000000   0.00343050   0.00000000          0.00    504.64      0.00
  -0.00000000   0.00000000   0.00334532         -0.00      0.00    492.11


     Entering Dynamics;  it =    13   time =  0.08712 pico-seconds

  new lattice vectors (alat unit) :
   0.533347226   0.000000000   0.748362612
  -0.266673493   0.461892190   0.748362665
  -0.266673493  -0.461892190   0.748362665
  new unit-cell volume =    190.5463 (a.u.)^3
  new positions in cryst coord
As       0.249990888   0.249990899   0.249990899
As      -0.249990888  -0.249990899  -0.249990899
  new positions in cart coord (alat unit)
As       0.000000054   0.000000000   0.561251544
As      -0.000000054  -0.000000000  -0.561251544

     Ekin =     0.00003429 Ry    T = 1430.8 K  Etot =   -24.75288954
     new unit-cell volume =    190.54629 a.u.^3 (    28.23605 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.533347226   0.000000000   0.748362612
  -0.266673493   0.461892190   0.748362665
  -0.266673493  -0.461892190   0.748362665

ATOMIC_POSITIONS (crystal)
As       0.249990888   0.249990899   0.249990899
As      -0.249990888  -0.249990899  -0.249990899



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.99062, renormalised to   10.00000

     total cpu time spent up to now is        7.1 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 =  2.3

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

     Davidson diagonalization with overlap
     ethr =  3.35E-09,  avg # of iterations =  1.9

     total cpu time spent up to now is        7.2 secs

          k = 0.0000 0.0000 0.1670     band energies (ev):

    -4.8373   8.1726  10.8157  10.8157  13.5395  17.1996  17.1996  18.1892
    18.8951

          k =-0.1562-0.2706 0.2784     band energies (ev):

    -3.3680   3.8020   8.3952  12.5240  12.5342  13.8554  15.6425  19.2155
    19.9629

          k = 0.3125 0.5413-0.0557     band energies (ev):

    -1.1778   0.3184   9.2352   9.8964  11.3321  14.5260  16.6600  17.3380
    22.3663

          k = 0.1562 0.2706 0.0557     band energies (ev):

    -4.1127   5.9017   9.4769  10.2811  12.4430  16.3037  17.4796  17.9227
    18.7597

          k =-0.3125 0.0000 0.3897     band energies (ev):

    -2.6466   4.4418   7.7393   8.1635   8.9601  15.8712  19.0761  19.9611
    20.4072

          k = 0.1562 0.8119 0.0557     band energies (ev):

     0.0325   1.5139   4.8730   6.2930  11.7054  16.1497  18.1284  21.7841
    22.7849

          k = 0.0000 0.5413 0.1670     band energies (ev):

    -1.9218   2.2782   6.9841   8.4837  12.3557  14.7548  18.4965  19.3991
    20.3641

          k = 0.6250 0.0000-0.2784     band energies (ev):

    -0.7358   3.6307   4.1604   7.4536   8.2697  15.1724  20.4183  21.4343
    24.2149

          k = 0.0000 0.0000 0.5011     band energies (ev):

    -2.6038   1.8846  11.1499  11.1499  13.1894  13.1894  14.2889  15.6366
    23.2989

          k = 0.4687 0.8119 0.1670     band energies (ev):

    -0.4039   0.8196   5.5966   9.1627  10.6946  15.7935  18.3867  20.9615
    21.9719

     the Fermi energy is    13.2521 ev

     total energy              =     -25.40060315 Ry
     Harris-Foulkes estimate   =     -25.39336757 Ry
     estimated scf accuracy    <       0.00000033 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.27E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        7.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1670 (   531 PWs)   bands (ev):

    -4.8389   8.1722  10.8149  10.8149  13.5393  17.1982  17.1982  18.1877
    18.8910

          k =-0.1562-0.2706 0.2784 (   522 PWs)   bands (ev):

    -3.3694   3.8012   8.3934  12.5224  12.5334  13.8535  15.6413  19.2142
    19.9591

          k = 0.3125 0.5413-0.0557 (   520 PWs)   bands (ev):

    -1.1792   0.3171   9.2333   9.8948  11.3304  14.5248  16.6581  17.3364
    22.3630

          k = 0.1562 0.2706 0.0557 (   525 PWs)   bands (ev):

    -4.1142   5.9011   9.4756  10.2800  12.4412  16.3029  17.4756  17.9214
    18.7583

          k =-0.3125 0.0000 0.3897 (   519 PWs)   bands (ev):

    -2.6480   4.4412   7.7372   8.1618   8.9587  15.8665  19.0751  19.9600
    20.4071

          k = 0.1562 0.8119 0.0557 (   510 PWs)   bands (ev):

     0.0315   1.5130   4.8705   6.2908  11.7042  16.1487  18.1242  21.7834
    22.7814

          k = 0.0000 0.5413 0.1670 (   521 PWs)   bands (ev):

    -1.9232   2.2773   6.9820   8.4817  12.3547  14.7533  18.4935  19.3971
    20.3631

          k = 0.6250 0.0000-0.2784 (   510 PWs)   bands (ev):

    -0.7368   3.6300   4.1578   7.4518   8.2682  15.1676  20.4178  21.4339
    24.2153

          k = 0.0000 0.0000 0.5011 (   522 PWs)   bands (ev):

    -2.6052   1.8835  11.1486  11.1486  13.1879  13.1879  14.2867  15.6344
    23.2960

          k = 0.4687 0.8119 0.1670 (   520 PWs)   bands (ev):

    -0.4051   0.8187   5.5942   9.1610  10.6926  15.7928  18.3855  20.9589
    21.9704

     the Fermi energy is    13.2506 ev

!    total energy              =     -25.40060339 Ry
     Harris-Foulkes estimate   =     -25.40060340 Ry
     estimated scf accuracy    <       0.00000004 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00004002
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00004002

     Total force =     0.000057     Total SCF correction =     0.000001


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  503.52
   0.00343491   0.00000000  -0.00000000        505.29      0.00     -0.00
   0.00000000   0.00343491  -0.00000000          0.00    505.29     -0.00
  -0.00000000  -0.00000000   0.00339886         -0.00     -0.00    499.99


     Entering Dynamics;  it =    14   time =  0.09438 pico-seconds

  new lattice vectors (alat unit) :
   0.534199943   0.000000000   0.748396460
  -0.267099863   0.462630665   0.748396519
  -0.267099863  -0.462630665   0.748396519
  new unit-cell volume =    191.1647 (a.u.)^3
  new positions in cryst coord
As       0.249991327   0.249991338   0.249991338
As      -0.249991327  -0.249991338  -0.249991338
  new positions in cart coord (alat unit)
As       0.000000049   0.000000000   0.561277918
As      -0.000000049  -0.000000000  -0.561277918

     Ekin =     0.00006038 Ry    T = 1320.9 K  Etot =   -24.75288922
     new unit-cell volume =    191.16472 a.u.^3 (    28.32769 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.534199943   0.000000000   0.748396460
  -0.267099863   0.462630665   0.748396519
  -0.267099863  -0.462630665   0.748396519

ATOMIC_POSITIONS (crystal)
As       0.249991327   0.249991338   0.249991338
As      -0.249991327  -0.249991338  -0.249991338



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.03235, renormalised to   10.00000

     total cpu time spent up to now is        7.5 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 =  2.6

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

     Davidson diagonalization with overlap
     ethr =  1.04E-08,  avg # of iterations =  1.8

     total cpu time spent up to now is        7.6 secs

          k = 0.0000 0.0000 0.1670     band energies (ev):

    -4.8655   8.1253  10.7467  10.7467  13.4445  17.1242  17.1242  18.0966
    18.8354

          k =-0.1560-0.2702 0.2784     band energies (ev):

    -3.3996   3.7456   8.3579  12.4596  12.4666  13.7776  15.5517  19.1464
    19.8677

          k = 0.3120 0.5404-0.0557     band energies (ev):

    -1.2190   0.2757   9.1925   9.8363  11.2630  14.4621  16.5783  17.2791
    22.3149

          k = 0.1560 0.2702 0.0557     band energies (ev):

    -4.1440   5.8377   9.4142  10.2293  12.3842  16.2279  17.4242  17.8539
    18.6775

          k =-0.3120 0.0000 0.3897     band energies (ev):

    -2.6788   4.3960   7.6831   8.1016   8.8999  15.8051  18.9890  19.8611
    20.2979

          k = 0.1560 0.8106 0.0557     band energies (ev):

    -0.0090   1.4633   4.8267   6.2540  11.6437  16.0684  18.0464  21.7056
    22.7173

          k = 0.0000 0.5404 0.1670     band energies (ev):

    -1.9599   2.2256   6.9356   8.4332  12.3025  14.6971  18.4190  19.3070
    20.2738

          k = 0.6240-0.0000-0.2784     band energies (ev):

    -0.7781   3.5790   4.1213   7.3950   8.2158  15.1153  20.3412  21.3431
    24.1239

          k = 0.0000 0.0000 0.5011     band energies (ev):

    -2.6328   1.8516  11.0789  11.0789  13.1165  13.1165  14.1868  15.5361
    23.2127

          k = 0.4680 0.8106 0.1670     band energies (ev):

    -0.4378   0.7817   5.5457   9.1002  10.6191  15.7138  18.2786  20.8822
    21.8841

     the Fermi energy is    13.1792 ev

     total energy              =     -25.40270388 Ry
     Harris-Foulkes estimate   =     -25.42763326 Ry
     estimated scf accuracy    <       0.00000100 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.6 secs

          k = 0.0000 0.0000 0.1670     band energies (ev):

    -4.8596   8.1279  10.7504  10.7504  13.4465  17.1297  17.1297  18.1026
    18.8495

          k =-0.1560-0.2702 0.2784     band energies (ev):

    -3.3938   3.7494   8.3646  12.4657  12.4702  13.7849  15.5569  19.1516
    19.8809

          k = 0.3120 0.5404-0.0557     band energies (ev):

    -1.2137   0.2807   9.1996   9.8423  11.2697  14.4669  16.5857  17.2853
    22.3261

          k = 0.1560 0.2702 0.0557     band energies (ev):

    -4.1382   5.8407   9.4195  10.2340  12.3911  16.2315  17.4380  17.8590
    18.6831

          k =-0.3120 0.0000 0.3897     band energies (ev):

    -2.6733   4.3990   7.6909   8.1078   8.9054  15.8212  18.9933  19.8659
    20.2996

          k = 0.1560 0.8106 0.0557     band energies (ev):

    -0.0048   1.4674   4.8357   6.2620  11.6486  16.0725  18.0609  21.7090
    22.7293

          k = 0.0000 0.5404 0.1670     band energies (ev):

    -1.9545   2.2295   6.9433   8.4407  12.3069  14.7030  18.4293  19.3146
    20.2782

          k = 0.6240-0.0000-0.2784     band energies (ev):

    -0.7738   3.5821   4.1306   7.4016   8.2216  15.1316  20.3437  21.3458
    24.1237

          k = 0.0000 0.0000 0.5011     band energies (ev):

    -2.6272   1.8563  11.0841  11.0841  13.1223  13.1223  14.1948  15.5445
    23.2229

          k = 0.4680 0.8106 0.1670     band energies (ev):

    -0.4327   0.7858   5.5544   9.1066  10.6263  15.7171  18.2838  20.8914
    21.8904

     the Fermi energy is    13.1850 ev

     total energy              =     -25.40270614 Ry
     Harris-Foulkes estimate   =     -25.40270632 Ry
     estimated scf accuracy    <       0.00000054 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.38E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.7 secs

          k = 0.0000 0.0000 0.1670     band energies (ev):

    -4.8590   8.1286  10.7510  10.7510  13.4473  17.1302  17.1302  18.1031
    18.8495

          k =-0.1560-0.2702 0.2784     band energies (ev):

    -3.3933   3.7501   8.3650  12.4662  12.4708  13.7853  15.5575  19.1522
    19.8809

          k = 0.3120 0.5404-0.0557     band energies (ev):

    -1.2131   0.2813   9.2000   9.8428  11.2702  14.4675  16.5861  17.2858
    22.3263

          k = 0.1560 0.2702 0.0557     band energies (ev):

    -4.1376   5.8414   9.4200  10.2346  12.3915  16.2322  17.4380  17.8595
    18.6837

          k =-0.3120 0.0000 0.3897     band energies (ev):

    -2.6728   4.3997   7.6913   8.1083   8.9059  15.8211  18.9939  19.8665
    20.3004

          k = 0.1560 0.8106 0.0557     band energies (ev):

    -0.0042   1.4680   4.8360   6.2624  11.6491  16.0731  18.0609  21.7097
    22.7294

          k = 0.0000 0.5404 0.1670     band energies (ev):

    -1.9539   2.2301   6.9437   8.4411  12.3075  14.7035  18.4295  19.3150
    20.2789

          k = 0.6240-0.0000-0.2784     band energies (ev):

    -0.7732   3.5828   4.1309   7.4020   8.2221  15.1315  20.3445  21.3465
    24.1247

          k = 0.0000 0.0000 0.5011     band energies (ev):

    -2.6267   1.8569  11.0846  11.0846  13.1228  13.1228  14.1952  15.5449
    23.2232

          k = 0.4680 0.8106 0.1670     band energies (ev):

    -0.4321   0.7864   5.5547   9.1071  10.6267  15.7177  18.2844  20.8917
    21.8909

     the Fermi energy is    13.1855 ev

     total energy              =     -25.40270608 Ry
     Harris-Foulkes estimate   =     -25.40270615 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1670 (   531 PWs)   bands (ev):

    -4.8585   8.1295  10.7517  10.7517  13.4481  17.1308  17.1308  18.1037
    18.8494

          k =-0.1560-0.2702 0.2784 (   522 PWs)   bands (ev):

    -3.3927   3.7508   8.3655  12.4667  12.4715  13.7858  15.5582  19.1528
    19.8810

          k = 0.3120 0.5404-0.0557 (   520 PWs)   bands (ev):

    -1.2125   0.2819   9.2005   9.8433  11.2707  14.4681  16.5866  17.2864
    22.3265

          k = 0.1560 0.2702 0.0557 (   525 PWs)   bands (ev):

    -4.1371   5.8422   9.4206  10.2352  12.3920  16.2330  17.4380  17.8601
    18.6843

          k =-0.3120 0.0000 0.3897 (   519 PWs)   bands (ev):

    -2.6722   4.4005   7.6917   8.1088   8.9065  15.8209  18.9946  19.8672
    20.3013

          k = 0.1560 0.8106 0.0557 (   510 PWs)   bands (ev):

    -0.0035   1.4687   4.8363   6.2628  11.6498  16.0738  18.0608  21.7105
    22.7296

          k = 0.0000 0.5404 0.1670 (   521 PWs)   bands (ev):

    -1.9533   2.2309   6.9441   8.4415  12.3081  14.7041  18.4298  19.3155
    20.2796

          k = 0.6240-0.0000-0.2784 (   510 PWs)   bands (ev):

    -0.7725   3.5836   4.1312   7.4025   8.2227  15.1313  20.3453  21.3474
    24.1258

          k = 0.0000 0.0000 0.5011 (   522 PWs)   bands (ev):

    -2.6261   1.8575  11.0852  11.0852  13.1234  13.1234  14.1957  15.5453
    23.2235

          k = 0.4680 0.8106 0.1670 (   520 PWs)   bands (ev):

    -0.4315   0.7871   5.5551   9.1076  10.6272  15.7185  18.2850  20.8921
    21.8915

     the Fermi energy is    13.1860 ev

!    total energy              =     -25.40270610 Ry
     Harris-Foulkes estimate   =     -25.40270610 Ry
     estimated scf accuracy    <          2.6E-09 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    0.00003734
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00003734

     Total force =     0.000053     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  494.14
   0.00336511   0.00000000  -0.00000000        495.03      0.00     -0.00
  -0.00000000   0.00336511   0.00000000         -0.00    495.03      0.00
  -0.00000000   0.00000000   0.00334711         -0.00      0.00    492.38


     Entering Dynamics;  it =    15   time =  0.10164 pico-seconds

  new lattice vectors (alat unit) :
   0.533791253   0.000000000   0.747685760
  -0.266895515   0.462276729   0.747685820
  -0.266895515  -0.462276729   0.747685820
  new unit-cell volume =    190.6911 (a.u.)^3
  new positions in cryst coord
As       0.249991708   0.249991719   0.249991719
As      -0.249991708  -0.249991719  -0.249991719
  new positions in cart coord (alat unit)
As       0.000000050   0.000000000   0.560745766
As      -0.000000050  -0.000000000  -0.560745766

     Ekin =     0.00002387 Ry    T = 1226.7 K  Etot =   -24.75292645
     new unit-cell volume =    190.69107 a.u.^3 (    28.25750 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.533791253   0.000000000   0.747685760
  -0.266895515   0.462276729   0.747685820
  -0.266895515  -0.462276729   0.747685820

ATOMIC_POSITIONS (crystal)
As       0.249991708   0.249991719   0.249991719
As      -0.249991708  -0.249991719  -0.249991719



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.97516, renormalised to   10.00000

     total cpu time spent up to now is        7.9 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  9.02E-09,  avg # of iterations =  2.1

     total cpu time spent up to now is        8.1 secs

          k = 0.0000 0.0000 0.1672     band energies (ev):

    -4.8378   8.1806  10.7937  10.7937  13.5154  17.1856  17.1856  18.1643
    18.9044

          k =-0.1561-0.2704 0.2786     band energies (ev):

    -3.3694   3.7893   8.4059  12.5116  12.5174  13.8374  15.6232  19.2170
    19.9366

          k = 0.3122 0.5408-0.0557     band energies (ev):

    -1.1854   0.3124   9.2429   9.8831  11.3182  14.5179  16.6489  17.3506
    22.3919

          k = 0.1561 0.2704 0.0557     band energies (ev):

    -4.1153   5.8860   9.4595  10.2816  12.4395  16.2999  17.4923  17.9175
    18.7470

          k =-0.3122 0.0000 0.3901     band energies (ev):

    -2.6471   4.4439   7.7296   8.1445   8.9494  15.8678  19.0526  19.9307
    20.3714

          k = 0.1561 0.8112 0.0557     band energies (ev):

     0.0283   1.5028   4.8672   6.2980  11.6991  16.1293  18.1110  21.7800
    22.7927

          k = 0.0000 0.5408 0.1672     band energies (ev):

    -1.9274   2.2664   6.9797   8.4816  12.3590  14.7586  18.4872  19.3778
    20.3440

          k = 0.6245 0.0000-0.2786     band energies (ev):

    -0.7425   3.6245   4.1614   7.4368   8.2651  15.1781  20.4086  21.4166
    24.2026

          k = 0.0000 0.0000 0.5015     band energies (ev):

    -2.6008   1.8930  11.1268  11.1268  13.1687  13.1687  14.2549  15.6043
    23.2934

          k = 0.4683 0.8112 0.1672     band energies (ev):

    -0.4015   0.8211   5.5871   9.1453  10.6739  15.7700  18.3497  20.9523
    21.9577

     the Fermi energy is    13.2314 ev

     total energy              =     -25.40110216 Ry
     Harris-Foulkes estimate   =     -25.38195328 Ry
     estimated scf accuracy    <       0.00000075 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.46E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        8.1 secs

          k = 0.0000 0.0000 0.1672     band energies (ev):

    -4.8423   8.1787  10.7910  10.7910  13.5140  17.1815  17.1815  18.1598
    18.8935

          k =-0.1561-0.2704 0.2786     band energies (ev):

    -3.3738   3.7864   8.4008  12.5070  12.5148  13.8319  15.6193  19.2132
    19.9265

          k = 0.3122 0.5408-0.0557     band energies (ev):

    -1.1894   0.3087   9.2376   9.8785  11.3131  14.5142  16.6433  17.3460
    22.3833

          k = 0.1561 0.2704 0.0557     band energies (ev):

    -4.1197   5.8838   9.4555  10.2781  12.4343  16.2972  17.4818  17.9137
    18.7428

          k =-0.3122 0.0000 0.3901     band energies (ev):

    -2.6513   4.4417   7.7237   8.1398   8.9453  15.8554  19.0494  19.9272
    20.3703

          k = 0.1561 0.8112 0.0557     band energies (ev):

     0.0251   1.4998   4.8603   6.2918  11.6955  16.1262  18.0999  21.7775
    22.7835

          k = 0.0000 0.5408 0.1672     band energies (ev):

    -1.9315   2.2634   6.9738   8.4759  12.3557  14.7542  18.4793  19.3721
    20.3407

          k = 0.6245 0.0000-0.2786     band energies (ev):

    -0.7457   3.6223   4.1543   7.4319   8.2607  15.1655  20.4068  21.4147
    24.2029

          k = 0.0000 0.0000 0.5015     band energies (ev):

    -2.6051   1.8895  11.1228  11.1228  13.1643  13.1643  14.2487  15.5978
    23.2856

          k = 0.4683 0.8112 0.1672     band energies (ev):

    -0.4053   0.8181   5.5804   9.1404  10.6684  15.7675  18.3457  20.9453
    21.9530

     the Fermi energy is    13.2270 ev

     total energy              =     -25.40110357 Ry
     Harris-Foulkes estimate   =     -25.40110367 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.02E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1672 (   531 PWs)   bands (ev):

    -4.8427   8.1781  10.7905  10.7905  13.5134  17.1811  17.1811  18.1594
    18.8936

          k =-0.1561-0.2704 0.2786 (   522 PWs)   bands (ev):

    -3.3742   3.7859   8.4004  12.5066  12.5143  13.8316  15.6189  19.2127
    19.9265

          k = 0.3122 0.5408-0.0557 (   520 PWs)   bands (ev):

    -1.1899   0.3082   9.2372   9.8781  11.3128  14.5138  16.6430  17.3456
    22.3832

          k = 0.1561 0.2704 0.0557 (   525 PWs)   bands (ev):

    -4.1201   5.8832   9.4551  10.2777  12.4340  16.2966  17.4818  17.9133
    18.7423

          k =-0.3122 0.0000 0.3901 (   519 PWs)   bands (ev):

    -2.6517   4.4411   7.7234   8.1394   8.9449  15.8555  19.0489  19.9267
    20.3696

          k = 0.1561 0.8112 0.0557 (   510 PWs)   bands (ev):

     0.0246   1.4993   4.8601   6.2916  11.6950  16.1257  18.0999  21.7770
    22.7834

          k = 0.0000 0.5408 0.1672 (   521 PWs)   bands (ev):

    -1.9320   2.2629   6.9735   8.4756  12.3552  14.7538  18.4791  19.3717
    20.3402

          k = 0.6245 0.0000-0.2786 (   510 PWs)   bands (ev):

    -0.7462   3.6217   4.1541   7.4315   8.2603  15.1656  20.4062  21.4141
    24.2022

          k = 0.0000 0.0000 0.5015 (   522 PWs)   bands (ev):

    -2.6055   1.8890  11.1224  11.1224  13.1639  13.1639  14.2484  15.5976
    23.2854

          k = 0.4683 0.8112 0.1672 (   520 PWs)   bands (ev):

    -0.4057   0.8176   5.5802   9.1400  10.6681  15.7670  18.3453  20.9450
    21.9526

     the Fermi energy is    13.2266 ev

!    total energy              =     -25.40110354 Ry
     Harris-Foulkes estimate   =     -25.40110357 Ry
     estimated scf accuracy    <       0.00000007 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    0.00003626
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00003626

     Total force =     0.000051     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  501.30
   0.00341247   0.00000000  -0.00000000        501.99      0.00     -0.00
   0.00000000   0.00341247  -0.00000000          0.00    501.99     -0.00
  -0.00000000  -0.00000000   0.00339835         -0.00     -0.00    499.91


     Entering Dynamics;  it =    16   time =  0.10890 pico-seconds

  new lattice vectors (alat unit) :
   0.533925675   0.000000000   0.746967246
  -0.266962728   0.462393142   0.746967308
  -0.266962728  -0.462393142   0.746967308
  new unit-cell volume =    190.6038 (a.u.)^3
  new positions in cryst coord
As       0.249992085   0.249992096   0.249992096
As      -0.249992085  -0.249992096  -0.249992096
  new positions in cart coord (alat unit)
As       0.000000049   0.000000000   0.560207745
As      -0.000000049  -0.000000000  -0.560207745

     Ekin =     0.00000645 Ry    T = 1144.9 K  Etot =   -24.75295120
     new unit-cell volume =    190.60378 a.u.^3 (    28.24457 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.533925675   0.000000000   0.746967246
  -0.266962728   0.462393142   0.746967308
  -0.266962728  -0.462393142   0.746967308

ATOMIC_POSITIONS (crystal)
As       0.249992085   0.249992096   0.249992096
As      -0.249992085  -0.249992096  -0.249992096



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.99542, renormalised to   10.00000

     total cpu time spent up to now is        8.4 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 =  1.9

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

     Davidson diagonalization with overlap
     ethr =  8.17E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is        8.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1673 (   531 PWs)   bands (ev):

    -4.8389   8.2004  10.7893  10.7893  13.5210  17.1895  17.1895  18.1627
    18.9144

          k =-0.1561-0.2703 0.2789 (   522 PWs)   bands (ev):

    -3.3699   3.7893   8.4191  12.5121  12.5181  13.8355  15.6276  19.2349
    19.9244

          k = 0.3122 0.5407-0.0558 (   520 PWs)   bands (ev):

    -1.1880   0.3126   9.2546   9.8810  11.3180  14.5244  16.6554  17.3748
    22.4197

          k = 0.1561 0.2703 0.0558 (   525 PWs)   bands (ev):

    -4.1172   5.8870   9.4552  10.2925  12.4460  16.3167  17.5048  17.9286
    18.7545

          k =-0.3122 0.0000 0.3905 (   519 PWs)   bands (ev):

    -2.6460   4.4564   7.7273   8.1369   8.9509  15.8642  19.0527  19.9278
    20.3707

          k = 0.1561 0.8110 0.0558 (   510 PWs)   bands (ev):

     0.0309   1.5020   4.8635   6.3040  11.7066  16.1305  18.1012  21.7981
    22.8071

          k = 0.0000 0.5407 0.1673 (   521 PWs)   bands (ev):

    -1.9293   2.2658   6.9799   8.4854  12.3738  14.7736  18.4898  19.3774
    20.3485

          k = 0.6243 0.0000-0.2789 (   510 PWs)   bands (ev):

    -0.7422   3.6307   4.1616   7.4299   8.2699  15.1801  20.4217  21.4263
    24.2217

          k = 0.0000 0.0000 0.5020 (   522 PWs)   bands (ev):

    -2.5975   1.9049  11.1198  11.1198  13.1642  13.1642  14.2443  15.5943
    23.3034

          k = 0.4682 0.8110 0.1673 (   520 PWs)   bands (ev):

    -0.3960   0.8285   5.5816   9.1392  10.6683  15.7685  18.3422  20.9570
    21.9652

     the Fermi energy is    13.2268 ev

!    total energy              =     -25.40080644 Ry
     Harris-Foulkes estimate   =     -25.39727398 Ry
     estimated scf accuracy    <       0.00000007 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00003449
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00003449

     Total force =     0.000049     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  503.48
   0.00342213  -0.00000000  -0.00000000        503.41     -0.00     -0.00
  -0.00000000   0.00342213   0.00000000         -0.00    503.41      0.00
  -0.00000000   0.00000000   0.00342355         -0.00      0.00    503.62


     Entering Dynamics;  it =    17   time =  0.11616 pico-seconds

  new lattice vectors (alat unit) :
   0.534289878   0.000000000   0.747669688
  -0.267144832   0.462708551   0.747669750
  -0.267144832  -0.462708551   0.747669750
  new unit-cell volume =    191.0434 (a.u.)^3
  new positions in cryst coord
As       0.249992441   0.249992452   0.249992452
As      -0.249992441  -0.249992452  -0.249992452
  new positions in cart coord (alat unit)
As       0.000000047   0.000000000   0.560735359
As      -0.000000047  -0.000000000  -0.560735359

     Ekin =     0.00000536 Ry    T = 1073.3 K  Etot =   -24.75295189
     new unit-cell volume =    191.04339 a.u.^3 (    28.30971 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.534289878   0.000000000   0.747669688
  -0.267144832   0.462708551   0.747669750
  -0.267144832  -0.462708551   0.747669750

ATOMIC_POSITIONS (crystal)
As       0.249992441   0.249992452   0.249992452
As      -0.249992441  -0.249992452  -0.249992452



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.02301, renormalised to   10.00000

     total cpu time spent up to now is        8.7 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.09E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.8 secs

          k = 0.0000 0.0000 0.1672     band energies (ev):

    -4.8587   8.1518  10.7506  10.7506  13.4589  17.1381  17.1381  18.1063
    18.8604

          k =-0.1560-0.2701 0.2786     band energies (ev):

    -3.3921   3.7535   8.3799  12.4699  12.4754  13.7870  15.5669  19.1739
    19.8718

          k = 0.3119 0.5403-0.0557     band energies (ev):

    -1.2135   0.2838   9.2136   9.8437  11.2732  14.4775  16.5966  17.3131
    22.3556

          k = 0.1560 0.2701 0.0557     band energies (ev):

    -4.1380   5.8465   9.4190  10.2484  12.4007  16.2538  17.4513  17.8744
    18.6956

          k =-0.3119 0.0000 0.3901     band energies (ev):

    -2.6700   4.4153   7.6913   8.1037   8.9105  15.8183  18.9989  19.8691
    20.3065

          k = 0.1560 0.8104 0.0557     band energies (ev):

     0.0010   1.4702   4.8337   6.2698  11.6600  16.0791  18.0531  21.7326
    22.7459

          k = 0.0000 0.5403 0.1672     band energies (ev):

    -1.9538   2.2327   6.9459   8.4471  12.3254  14.7215  18.4352  19.3190
    20.2885

          k = 0.6239 0.0000-0.2786     band energies (ev):

    -0.7704   3.5923   4.1321   7.3977   8.2297  15.1339  20.3624  21.3620
    24.1503

          k = 0.0000 0.0000 0.5016     band energies (ev):

    -2.6218   1.8707  11.0814  11.0814  13.1220  13.1220  14.1895  15.5396
    23.2367

          k = 0.4679 0.8104 0.1672     band energies (ev):

    -0.4248   0.7962   5.5511   9.1040  10.6247  15.7210  18.2828  20.8997
    21.9030

     the Fermi energy is    13.1846 ev

     total energy              =     -25.40229795 Ry
     Harris-Foulkes estimate   =     -25.42003345 Ry
     estimated scf accuracy    <       0.00000092 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.19E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        8.9 secs

          k = 0.0000 0.0000 0.1672     band energies (ev):

    -4.8548   8.1532  10.7529  10.7529  13.4599  17.1417  17.1417  18.1102
    18.8705

          k =-0.1560-0.2701 0.2786     band energies (ev):

    -3.3883   3.7559   8.3844  12.4739  12.4777  13.7919  15.5702  19.1773
    19.8812

          k = 0.3119 0.5403-0.0557     band energies (ev):

    -1.2100   0.2871   9.2184   9.8477  11.2778  14.4806  16.6015  17.3172
    22.3634

          k = 0.1560 0.2701 0.0557     band energies (ev):

    -4.1341   5.8482   9.4225  10.2515  12.4054  16.2559  17.4611  17.8777
    18.6993

          k =-0.3119 0.0000 0.3901     band energies (ev):

    -2.6663   4.4171   7.6967   8.1079   8.9142  15.8299  19.0016  19.8721
    20.3073

          k = 0.1560 0.8104 0.0557     band energies (ev):

     0.0036   1.4727   4.8400   6.2753  11.6632  16.0816  18.0635  21.7346
    22.7543

          k = 0.0000 0.5403 0.1672     band energies (ev):

    -1.9502   2.2352   6.9512   8.4522  12.3282  14.7254  18.4424  19.3241
    20.2913

          k = 0.6239 0.0000-0.2786     band energies (ev):

    -0.7677   3.5941   4.1386   7.4022   8.2336  15.1456  20.3638  21.3634
    24.1496

          k = 0.0000 0.0000 0.5016     band energies (ev):

    -2.6181   1.8737  11.0848  11.0848  13.1258  13.1258  14.1950  15.5454
    23.2438

          k = 0.4679 0.8104 0.1672     band energies (ev):

    -0.4215   0.7988   5.5571   9.1084  10.6296  15.7230  18.2862  20.9060
    21.9072

     the Fermi energy is    13.1885 ev

     total energy              =     -25.40229925 Ry
     Harris-Foulkes estimate   =     -25.40229934 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1672 (   531 PWs)   bands (ev):

    -4.8544   8.1537  10.7534  10.7534  13.4605  17.1421  17.1421  18.1106
    18.8705

          k =-0.1560-0.2701 0.2786 (   522 PWs)   bands (ev):

    -3.3879   3.7563   8.3847  12.4743  12.4781  13.7923  15.5707  19.1777
    19.8813

          k = 0.3119 0.5403-0.0557 (   520 PWs)   bands (ev):

    -1.2096   0.2875   9.2187   9.8481  11.2781  14.4810  16.6019  17.3176
    22.3636

          k = 0.1560 0.2701 0.0557 (   525 PWs)   bands (ev):

    -4.1337   5.8487   9.4229  10.2519  12.4057  16.2565  17.4611  17.8781
    18.6997

          k =-0.3119 0.0000 0.3901 (   519 PWs)   bands (ev):

    -2.6659   4.4176   7.6969   8.1082   8.9146  15.8297  19.0021  19.8726
    20.3079

          k = 0.1560 0.8104 0.0557 (   510 PWs)   bands (ev):

     0.0041   1.4732   4.8402   6.2756  11.6636  16.0821  18.0634  21.7352
    22.7544

          k = 0.0000 0.5403 0.1672 (   521 PWs)   bands (ev):

    -1.9498   2.2357   6.9515   8.4525  12.3286  14.7258  18.4426  19.3244
    20.2918

          k = 0.6239 0.0000-0.2786 (   510 PWs)   bands (ev):

    -0.7672   3.5946   4.1388   7.4025   8.2340  15.1455  20.3644  21.3639
    24.1503

          k = 0.0000 0.0000 0.5016 (   522 PWs)   bands (ev):

    -2.6177   1.8742  11.0852  11.0852  13.1262  13.1262  14.1953  15.5456
    23.2440

          k = 0.4679 0.8104 0.1672 (   520 PWs)   bands (ev):

    -0.4211   0.7992   5.5573   9.1087  10.6299  15.7235  18.2866  20.9063
    21.9076

     the Fermi energy is    13.1889 ev

!    total energy              =     -25.40229923 Ry
     Harris-Foulkes estimate   =     -25.40229926 Ry
     estimated scf accuracy    <       0.00000005 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    0.00003265
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00003265

     Total force =     0.000046     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  496.28
   0.00337471  -0.00000000  -0.00000000        496.44     -0.00     -0.00
   0.00000000   0.00337471   0.00000000          0.00    496.44      0.00
  -0.00000000   0.00000000   0.00337159         -0.00      0.00    495.98


     Entering Dynamics;  it =    18   time =  0.12342 pico-seconds

  new lattice vectors (alat unit) :
   0.534104220   0.000000000   0.747293199
  -0.267052003   0.462547766   0.747293262
  -0.267052003  -0.462547766   0.747293262
  new unit-cell volume =    190.8145 (a.u.)^3
  new positions in cryst coord
As       0.249992777   0.249992788   0.249992788
As      -0.249992777  -0.249992788  -0.249992788
  new positions in cart coord (alat unit)
As       0.000000048   0.000000000   0.560453754
As      -0.000000048  -0.000000000  -0.560453754

     Ekin =     0.00000393 Ry    T = 1010.2 K  Etot =   -24.75295192
     new unit-cell volume =    190.81451 a.u.^3 (    28.27579 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.534104220   0.000000000   0.747293199
  -0.267052003   0.462547766   0.747293262
  -0.267052003  -0.462547766   0.747293262

ATOMIC_POSITIONS (crystal)
As       0.249992777   0.249992788   0.249992788
As      -0.249992777  -0.249992788  -0.249992788



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.98801, renormalised to   10.00000

     total cpu time spent up to now is        9.1 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 =  1.2

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

     Davidson diagonalization with overlap
     ethr =  2.95E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        9.3 secs

          k = 0.0000 0.0000 0.1673     band energies (ev):

    -4.8440   8.1798  10.7737  10.7737  13.4933  17.1689  17.1689  18.1399
    18.8977

          k =-0.1560-0.2702 0.2788     band energies (ev):

    -3.3763   3.7752   8.4053  12.4962  12.5006  13.8172  15.6024  19.2099
    19.9075

          k = 0.3120 0.5405-0.0558     band energies (ev):

    -1.1962   0.3027   9.2401   9.8674  11.3013  14.5056  16.6324  17.3500
    22.3968

          k = 0.1560 0.2702 0.0558     band energies (ev):

    -4.1228   5.8702   9.4417  10.2751  12.4293  16.2898  17.4881  17.9066
    18.7305

          k =-0.3120 0.0000 0.3903     band energies (ev):

    -2.6533   4.4396   7.7154   8.1253   8.9356  15.8523  19.0302  19.9032
    20.3417

          k = 0.1560 0.8107 0.0558     band energies (ev):

     0.0200   1.4900   4.8552   6.2932  11.6880  16.1091  18.0872  21.7698
    22.7857

          k = 0.0000 0.5405 0.1673     band energies (ev):

    -1.9370   2.2531   6.9690   8.4723  12.3542  14.7532  18.4705  19.3546
    20.3232

          k = 0.6241 0.0000-0.2788     band energies (ev):

    -0.7523   3.6151   4.1538   7.4190   8.2550  15.1683  20.3958  21.3980
    24.1886

          k = 0.0000 0.0000 0.5018     band energies (ev):

    -2.6049   1.8923  11.1051  11.1051  13.1481  13.1481  14.2234  15.5736
    23.2784

          k = 0.4681 0.8107 0.1673     band energies (ev):

    -0.4059   0.8165   5.5728   9.1268  10.6523  15.7485  18.3175  20.9357
    21.9400

     the Fermi energy is    13.2107 ev

     total energy              =     -25.40152432 Ry
     Harris-Foulkes estimate   =     -25.39227839 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        9.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1673 (   531 PWs)   bands (ev):

    -4.8463   8.1788  10.7723  10.7723  13.4925  17.1668  17.1668  18.1376
    18.8924

          k =-0.1560-0.2702 0.2788 (   522 PWs)   bands (ev):

    -3.3784   3.7738   8.4027  12.4939  12.4992  13.8145  15.6005  19.2079
    19.9026

          k = 0.3120 0.5405-0.0558 (   520 PWs)   bands (ev):

    -1.1982   0.3008   9.2375   9.8652  11.2987  14.5038  16.6297  17.3478
    22.3926

          k = 0.1560 0.2702 0.0558 (   525 PWs)   bands (ev):

    -4.1250   5.8691   9.4397  10.2733  12.4267  16.2884  17.4831  17.9046
    18.7284

          k =-0.3120 0.0000 0.3903 (   519 PWs)   bands (ev):

    -2.6554   4.4384   7.7125   8.1230   8.9335  15.8463  19.0286  19.9014
    20.3411

          k = 0.1560 0.8107 0.0558 (   510 PWs)   bands (ev):

     0.0184   1.4885   4.8519   6.2902  11.6862  16.1075  18.0819  21.7685
    22.7813

          k = 0.0000 0.5405 0.1673 (   521 PWs)   bands (ev):

    -1.9390   2.2516   6.9661   8.4695  12.3526  14.7509  18.4667  19.3517
    20.3215

          k = 0.6241 0.0000-0.2788 (   510 PWs)   bands (ev):

    -0.7539   3.6139   4.1503   7.4166   8.2528  15.1622  20.3948  21.3970
    24.1886

          k = 0.0000 0.0000 0.5018 (   522 PWs)   bands (ev):

    -2.6070   1.8906  11.1032  11.1032  13.1459  13.1459  14.2204  15.5705
    23.2746

          k = 0.4681 0.8107 0.1673 (   520 PWs)   bands (ev):

    -0.4078   0.8149   5.5695   9.1244  10.6496  15.7472  18.3155  20.9323
    21.9376

     the Fermi energy is    13.2085 ev

!    total energy              =     -25.40152461 Ry
     Harris-Foulkes estimate   =     -25.40152465 Ry
     estimated scf accuracy    <       0.00000007 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00003148
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00003148

     Total force =     0.000045     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  499.46
   0.00339538  -0.00000000  -0.00000000        499.48     -0.00     -0.00
  -0.00000000   0.00339538  -0.00000000         -0.00    499.48     -0.00
  -0.00000000   0.00000000   0.00339494         -0.00      0.00    499.41


     Entering Dynamics;  it =    19   time =  0.13068 pico-seconds

  new lattice vectors (alat unit) :
   0.534069392   0.000000000   0.746861564
  -0.267034590   0.462517604   0.746861629
  -0.267034590  -0.462517604   0.746861629
  new unit-cell volume =    190.6794 (a.u.)^3
  new positions in cryst coord
As       0.249993103   0.249993114   0.249993114
As      -0.249993103  -0.249993114  -0.249993114
  new positions in cart coord (alat unit)
As       0.000000047   0.000000000   0.560130770
As      -0.000000047  -0.000000000  -0.560130770

     Ekin =     0.00000194 Ry    T =  954.1 K  Etot =   -24.75295723
     new unit-cell volume =    190.67942 a.u.^3 (    28.25578 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.534069392   0.000000000   0.746861564
  -0.267034590   0.462517604   0.746861629
  -0.267034590  -0.462517604   0.746861629

ATOMIC_POSITIONS (crystal)
As       0.249993103   0.249993114   0.249993114
As      -0.249993103  -0.249993114  -0.249993114



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.99292, renormalised to   10.00000

     total cpu time spent up to now is        9.5 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.73E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        9.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1674 (   531 PWs)   bands (ev):

    -4.8406   8.1980  10.7805  10.7805  13.5094  17.1815  17.1815  18.1516
    18.9123

          k =-0.1560-0.2703 0.2789 (   522 PWs)   bands (ev):

    -3.3720   3.7830   8.4184  12.5054  12.5102  13.8269  15.6175  19.2300
    19.9136

          k = 0.3121 0.5405-0.0558 (   520 PWs)   bands (ev):

    -1.1920   0.3087   9.2531   9.8745  11.3107  14.5183  16.6476  17.3726
    22.4208

          k = 0.1560 0.2703 0.0558 (   525 PWs)   bands (ev):

    -4.1195   5.8795   9.4478  10.2887  12.4413  16.3101  17.5037  17.9226
    18.7462

          k =-0.3121 0.0000 0.3905 (   519 PWs)   bands (ev):

    -2.6481   4.4533   7.7219   8.1294   8.9448  15.8598  19.0421  19.9150
    20.3560

          k = 0.1560 0.8108 0.0558 (   510 PWs)   bands (ev):

     0.0273   1.4965   4.8596   6.3024  11.7010  16.1209  18.0931  21.7912
    22.8040

          k = 0.0000 0.5405 0.1674 (   521 PWs)   bands (ev):

    -1.9327   2.2600   6.9760   8.4816  12.3703  14.7701  18.4830  19.3670
    20.3382

          k = 0.6241 0.0000-0.2789 (   510 PWs)   bands (ev):

    -0.7463   3.6258   4.1595   7.4230   8.2654  15.1780  20.4140  21.4161
    24.2121

          k = 0.0000 0.0000 0.5021 (   522 PWs)   bands (ev):

    -2.5988   1.9040  11.1107  11.1107  13.1554  13.1554  14.2312  15.5816
    23.2964

          k = 0.4681 0.8108 0.1674 (   520 PWs)   bands (ev):

    -0.3979   0.8261   5.5767   9.1319  10.6595  15.7584  18.3278  20.9496
    21.9565

     the Fermi energy is    13.2181 ev

!    total energy              =     -25.40106449 Ry
     Harris-Foulkes estimate   =     -25.39560132 Ry
     estimated scf accuracy    <       0.00000010 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00003016
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00003016

     Total force =     0.000043     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  502.56
   0.00341423  -0.00000000  -0.00000000        502.25     -0.00     -0.00
  -0.00000000   0.00341423  -0.00000000         -0.00    502.25     -0.00
  -0.00000000  -0.00000000   0.00342055         -0.00     -0.00    503.18


     Entering Dynamics;  it =    20   time =  0.13794 pico-seconds

  new lattice vectors (alat unit) :
   0.534097701   0.000000000   0.747225909
  -0.267048743   0.462542120   0.747225973
  -0.267048743  -0.462542120   0.747225973
  new unit-cell volume =    190.7927 (a.u.)^3
  new positions in cryst coord
As       0.249993416   0.249993427   0.249993427
As      -0.249993416  -0.249993427  -0.249993427
  new positions in cart coord (alat unit)
As       0.000000048   0.000000000   0.560404720
As      -0.000000048  -0.000000000  -0.560404720

     Ekin =     0.00000108 Ry    T =  903.9 K  Etot =   -24.75295711
     new unit-cell volume =    190.79267 a.u.^3 (    28.27256 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.534097701   0.000000000   0.747225909
  -0.267048743   0.462542120   0.747225973
  -0.267048743  -0.462542120   0.747225973

ATOMIC_POSITIONS (crystal)
As       0.249993416   0.249993427   0.249993427
As      -0.249993416  -0.249993427  -0.249993427



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.00594, renormalised to   10.00000

     total cpu time spent up to now is        9.9 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  2.67E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       10.0 secs

          k = 0.0000 0.0000 0.1673     band energies (ev):

    -4.8468   8.1811  10.7726  10.7727  13.4947  17.1679  17.1679  18.1385
    18.8925

          k =-0.1560-0.2702 0.2788     band energies (ev):

    -3.3788   3.7743   8.4037  12.4943  12.5000  13.8149  15.6019  19.2101
    19.9015

          k = 0.3121 0.5405-0.0558     band energies (ev):

    -1.1985   0.3008   9.2383   9.8652  11.2991  14.5049  16.6309  17.3502
    22.3945

          k = 0.1560 0.2702 0.0558     band energies (ev):

    -4.1256   5.8699   9.4398  10.2746  12.4274  16.2909  17.4833  17.9062
    18.7299

          k =-0.3121 0.0000 0.3903     band energies (ev):

    -2.6556   4.4400   7.7122   8.1226   8.9340  15.8450  19.0297  19.9024
    20.3430

          k = 0.1560 0.8107 0.0558     band energies (ev):

     0.0187   1.4887   4.8511   6.2903  11.6874  16.1087  18.0805  21.7712
    22.7822

          k = 0.0000 0.5405 0.1673     band energies (ev):

    -1.9393   2.2520   6.9659   8.4697  12.3543  14.7526  18.4670  19.3525
    20.3231

          k = 0.6241 0.0000-0.2788     band energies (ev):

    -0.7538   3.6150   4.1497   7.4161   8.2534  15.1612  20.3972  21.3993
    24.1922

          k = 0.0000 0.0000 0.5019     band energies (ev):

    -2.6071   1.8915  11.1031  11.1031  13.1460  13.1460  14.2203  15.5704
    23.2758

          k = 0.4681 0.8107 0.1673     band energies (ev):

    -0.4075   0.8156   5.5687   9.1241  10.6495  15.7481  18.3163  20.9330
    21.9392

     the Fermi energy is    13.2087 ev

     total energy              =     -25.40145029 Ry
     Harris-Foulkes estimate   =     -25.40602700 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-09,  avg # of iterations =  2.2

     total cpu time spent up to now is       10.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1673 (   531 PWs)   bands (ev):

    -4.8460   8.1811  10.7729  10.7729  13.4945  17.1685  17.1685  18.1392
    18.8951

          k =-0.1560-0.2702 0.2788 (   522 PWs)   bands (ev):

    -3.3781   3.7746   8.4046  12.4952  12.5003  13.8159  15.6025  19.2107
    19.9039

          k = 0.3121 0.5405-0.0558 (   520 PWs)   bands (ev):

    -1.1979   0.3014   9.2393   9.8660  11.3000  14.5055  16.6319  17.3510
    22.3965

          k = 0.1560 0.2702 0.0558 (   525 PWs)   bands (ev):

    -4.1248   5.8700   9.4404  10.2751  12.4284  16.2911  17.4858  17.9068
    18.7305

          k =-0.3121 0.0000 0.3903 (   519 PWs)   bands (ev):

    -2.6549   4.4401   7.7134   8.1234   8.9347  15.8480  19.0301  19.9029
    20.3427

          k = 0.1560 0.8107 0.0558 (   510 PWs)   bands (ev):

     0.0191   1.4891   4.8526   6.2916  11.6879  16.1090  18.0832  21.7714
    22.7843

          k = 0.0000 0.5405 0.1673 (   521 PWs)   bands (ev):

    -1.9387   2.2523   6.9671   8.4708  12.3547  14.7533  18.4687  19.3536
    20.3235

          k = 0.6241 0.0000-0.2788 (   510 PWs)   bands (ev):

    -0.7534   3.6151   4.1512   7.4170   8.2542  15.1643  20.3972  21.3993
    24.1915

          k = 0.0000 0.0000 0.5019 (   522 PWs)   bands (ev):

    -2.6064   1.8920  11.1038  11.1038  13.1468  13.1468  14.2215  15.5717
    23.2774

          k = 0.4681 0.8107 0.1673 (   520 PWs)   bands (ev):

    -0.4069   0.8160   5.5701   9.1250  10.6506  15.7483  18.3168  20.9345
    21.9400

     the Fermi energy is    13.2095 ev

!    total energy              =     -25.40145041 Ry
     Harris-Foulkes estimate   =     -25.40145041 Ry
     estimated scf accuracy    <          8.9E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00002869
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00002869

     Total force =     0.000041     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  500.07
   0.00339916  -0.00000000  -0.00000000        500.03     -0.00     -0.00
  -0.00000000   0.00339916   0.00000000         -0.00    500.03      0.00
  -0.00000000  -0.00000000   0.00339980         -0.00     -0.00    500.13


     Entering Dynamics;  it =    21   time =  0.14520 pico-seconds

  new lattice vectors (alat unit) :
   0.534099995   0.000000000   0.747237951
  -0.267049891   0.462544107   0.747238017
  -0.267049891  -0.462544107   0.747238017
  new unit-cell volume =    190.7974 (a.u.)^3
  new positions in cryst coord
As       0.249993711   0.249993722   0.249993722
As      -0.249993711  -0.249993722  -0.249993722
  new positions in cart coord (alat unit)
As       0.000000047   0.000000000   0.560414415
As      -0.000000047  -0.000000000  -0.560414415

     Ekin =     0.00000000 Ry    T =  858.7 K  Etot =   -24.75295920
     new unit-cell volume =    190.79738 a.u.^3 (    28.27325 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.534099995   0.000000000   0.747237951
  -0.267049891   0.462544107   0.747238017
  -0.267049891  -0.462544107   0.747238017

ATOMIC_POSITIONS (crystal)
As       0.249993711   0.249993722   0.249993722
As      -0.249993711  -0.249993722  -0.249993722



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.00025, renormalised to   10.00000

     total cpu time spent up to now is       10.3 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  8.87E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       10.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1673 (   531 PWs)   bands (ev):

    -4.8461   8.1807  10.7728  10.7728  13.4941  17.1682  17.1682  18.1388
    18.8945

          k =-0.1560-0.2702 0.2788 (   522 PWs)   bands (ev):

    -3.3781   3.7744   8.4042  12.4949  12.5001  13.8156  15.6021  19.2102
    19.9035

          k = 0.3121 0.5405-0.0558 (   520 PWs)   bands (ev):

    -1.1980   0.3012   9.2390   9.8658  11.2997  14.5051  16.6314  17.3504
    22.3957

          k = 0.1560 0.2702 0.0558 (   525 PWs)   bands (ev):

    -4.1249   5.8699   9.4402  10.2748  12.4280  16.2906  17.4852  17.9064
    18.7301

          k =-0.3121 0.0000 0.3903 (   519 PWs)   bands (ev):

    -2.6550   4.4398   7.7131   8.1233   8.9345  15.8475  19.0297  19.9025
    20.3424

          k = 0.1560 0.8107 0.0558 (   510 PWs)   bands (ev):

     0.0190   1.4889   4.8524   6.2913  11.6876  16.1087  18.0828  21.7708
    22.7836

          k = 0.0000 0.5405 0.1673 (   521 PWs)   bands (ev):

    -1.9388   2.2521   6.9668   8.4705  12.3543  14.7528  18.4682  19.3531
    20.3231

          k = 0.6241 0.0000-0.2788 (   510 PWs)   bands (ev):

    -0.7535   3.6149   4.1510   7.4169   8.2539  15.1638  20.3967  21.3988
    24.1910

          k = 0.0000 0.0000 0.5018 (   522 PWs)   bands (ev):

    -2.6065   1.8917  11.1036  11.1036  13.1466  13.1466  14.2212  15.5713
    23.2768

          k = 0.4681 0.8107 0.1673 (   520 PWs)   bands (ev):

    -0.4070   0.8158   5.5699   9.1248  10.6503  15.7481  18.3165  20.9340
    21.9395

     the Fermi energy is    13.2092 ev

!    total energy              =     -25.40146643 Ry
     Harris-Foulkes estimate   =     -25.40165694 Ry
     estimated scf accuracy    <          8.5E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00002724
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00002724

     Total force =     0.000039     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  499.89
   0.00339802  -0.00000000  -0.00000000        499.87     -0.00     -0.00
   0.00000000   0.00339802  -0.00000000          0.00    499.87     -0.00
  -0.00000000  -0.00000000   0.00339848         -0.00     -0.00    499.93


     Entering Dynamics;  it =    22   time =  0.15246 pico-seconds

  new lattice vectors (alat unit) :
   0.534098167   0.000000000   0.747233830
  -0.267048977   0.462542524   0.747233895
  -0.267048977  -0.462542524   0.747233895
  new unit-cell volume =    190.7950 (a.u.)^3
  new positions in cryst coord
As       0.249993992   0.249994003   0.249994003
As      -0.249993992  -0.249994003  -0.249994003
  new positions in cart coord (alat unit)
As       0.000000047   0.000000000   0.560411953
As      -0.000000047  -0.000000000  -0.560411953

     Ekin =     0.00000000 Ry    T =  817.8 K  Etot =   -24.75295920
     new unit-cell volume =    190.79502 a.u.^3 (    28.27291 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.534098167   0.000000000   0.747233830
  -0.267048977   0.462542524   0.747233895
  -0.267048977  -0.462542524   0.747233895

ATOMIC_POSITIONS (crystal)
As       0.249993992   0.249994003   0.249994003
As      -0.249993992  -0.249994003  -0.249994003



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.99988, renormalised to   10.00000

     total cpu time spent up to now is       10.6 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 =  2.97E-12,  avg # of iterations =  2.1

     total cpu time spent up to now is       10.7 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1673 (   531 PWs)   bands (ev):

    -4.8460   8.1809  10.7730  10.7730  13.4944  17.1684  17.1684  18.1391
    18.8949

          k =-0.1560-0.2702 0.2788 (   522 PWs)   bands (ev):

    -3.3780   3.7746   8.4045  12.4951  12.5003  13.8158  15.6024  19.2105
    19.9038

          k = 0.3121 0.5405-0.0558 (   520 PWs)   bands (ev):

    -1.1978   0.3014   9.2392   9.8660  11.3000  14.5054  16.6317  17.3507
    22.3961

          k = 0.1560 0.2702 0.0558 (   525 PWs)   bands (ev):

    -4.1248   5.8700   9.4404  10.2750  12.4283  16.2909  17.4856  17.9067
    18.7304

          k =-0.3121 0.0000 0.3903 (   519 PWs)   bands (ev):

    -2.6549   4.4400   7.7134   8.1235   8.9347  15.8479  19.0300  19.9028
    20.3427

          k = 0.1560 0.8107 0.0558 (   510 PWs)   bands (ev):

     0.0191   1.4891   4.8526   6.2915  11.6878  16.1089  18.0831  21.7712
    22.7840

          k = 0.0000 0.5405 0.1673 (   521 PWs)   bands (ev):

    -1.9386   2.2523   6.9670   8.4707  12.3546  14.7531  18.4686  19.3535
    20.3234

          k = 0.6241 0.0000-0.2788 (   510 PWs)   bands (ev):

    -0.7534   3.6150   4.1512   7.4170   8.2541  15.1641  20.3970  21.3991
    24.1913

          k = 0.0000 0.0000 0.5019 (   522 PWs)   bands (ev):

    -2.6064   1.8919  11.1038  11.1038  13.1468  13.1468  14.2215  15.5717
    23.2772

          k = 0.4681 0.8107 0.1673 (   520 PWs)   bands (ev):

    -0.4069   0.8159   5.5701   9.1250  10.6506  15.7483  18.3168  20.9343
    21.9398

     the Fermi energy is    13.2094 ev

!    total energy              =     -25.40145842 Ry
     Harris-Foulkes estimate   =     -25.40136310 Ry
     estimated scf accuracy    <          3.0E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00002578
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00002578

     Total force =     0.000036     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  499.99
   0.00339869   0.00000000  -0.00000000        499.96      0.00     -0.00
   0.00000000   0.00339869  -0.00000000          0.00    499.96     -0.00
  -0.00000000  -0.00000000   0.00339918         -0.00     -0.00    500.04


     Wentzcovitch Damped Cell Dynamics Minimization:
     convergence achieved, Efinal=   -25.40145842

------------------------------------------------------------------------

     Final estimate of lattice vectors (input alat units)
   0.534098167   0.000000000   0.747233830
  -0.267048977   0.462542524   0.747233895
  -0.267048977  -0.462542524   0.747233895
  final unit-cell volume =    190.7950 (a.u.)^3
  input alat =       7.0103 (a.u.)
Begin final coordinates
     new unit-cell volume =    190.79502 a.u.^3 (    28.27291 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.534098167   0.000000000   0.747233830
  -0.267048977   0.462542524   0.747233895
  -0.267048977  -0.462542524   0.747233895

ATOMIC_POSITIONS (crystal)
As       0.249993992   0.249994003   0.249994003
As      -0.249993992  -0.249994003  -0.249994003
End final coordinates



     Writing output data file pwscf.save

     init_run     :      0.10s CPU      0.10s WALL (       1 calls)
     electrons    :      6.11s CPU      6.24s WALL (      23 calls)
     update_pot   :      1.39s CPU      1.39s WALL (      22 calls)
     forces       :      0.54s CPU      0.56s WALL (      23 calls)
     stress       :      1.18s CPU      1.18s WALL (      23 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      5.19s CPU      5.32s WALL (      98 calls)
     sum_band     :      0.76s CPU      0.79s WALL (      98 calls)
     v_of_rho     :      0.10s CPU      0.08s WALL (     109 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (      98 calls)

     Called by c_bands:
     init_us_2    :      0.10s CPU      0.12s WALL (    2430 calls)
     cegterg      :      5.11s CPU      5.22s WALL (     980 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      4.02s CPU      4.02s WALL (    3333 calls)
     g_psi        :      0.01s CPU      0.02s WALL (    2343 calls)
     cdiaghg      :      0.46s CPU      0.44s WALL (    2983 calls)

     Called by h_psi:
     h_psi:pot    :      4.02s CPU      4.00s WALL (    3333 calls)
     h_psi:calbec :      0.12s CPU      0.11s WALL (    3333 calls)
     vloc_psi     :      3.84s CPU      3.80s WALL (    3333 calls)
     add_vuspsi   :      0.06s CPU      0.09s WALL (    3333 calls)

     General routines
     calbec       :      0.14s CPU      0.15s WALL (    4483 calls)
     fft          :      0.06s CPU      0.07s WALL (     574 calls)
     fftw         :      4.14s CPU      4.13s WALL (   56958 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.58s CPU      0.68s WALL (   57532 calls)

     PWSCF        :    10.66s CPU        10.84s WALL


   This run was terminated on:  16: 4:29   9Dec2016            

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