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

     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        0.2 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        0.3 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        0.4 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        0.4 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        0.5 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        0.5 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) :
   0.589718136  -0.000000000   0.822224975
  -0.294858878   0.510710840   0.822224977
  -0.294858878  -0.510710840   0.822224977
  new unit-cell volume =    255.9458 (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       0.000000110   0.000000000   0.711351034
As      -0.000000110   0.000000000  -0.711351034

     Ekin =     0.00000000 Ry    T =    0.0 K  Etot =   -25.44016740
     new unit-cell volume =    255.94576 a.u.^3 (    37.92725 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.589718136  -0.000000000   0.822224975
  -0.294858878   0.510710840   0.822224977
  -0.294858878  -0.510710840   0.822224977

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   10.41317, renormalised to   10.00000

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:     6.0 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        0.8 secs

          k = 0.0000 0.0000 0.1520     band energies (ev):

    -7.1073   3.7290   5.6123   5.6123   7.8022  10.3847  11.1710  11.1710
    15.7007

          k =-0.1413-0.2448 0.2534     band energies (ev):

    -6.0614  -0.0513   4.9042   5.3705   8.6076   9.7381  10.8930  12.8691
    14.9058

          k = 0.2826 0.4895-0.0507     band energies (ev):

    -4.5428  -2.7624   4.5171   5.6486   7.2004  10.1476  11.7430  12.9852
    16.9589

          k = 0.1413 0.2448 0.0507     band energies (ev):

    -6.5078   0.8623   4.6665   6.5581   7.9221  10.2873  11.5762  13.1929
    14.6511

          k =-0.2826 0.0000 0.3547     band energies (ev):

    -5.6782   0.6200   3.1808   3.9659   6.8313   9.8694  12.8903  13.0615
    15.8794

          k = 0.1413 0.7343 0.0507     band energies (ev):

    -4.0321  -2.1312   2.0216   3.7618   7.4206  10.8685  12.6734  14.9544
    16.3809

          k = 0.0000 0.4895 0.1520     band energies (ev):

    -4.9042  -1.7968   2.7385   6.0653   7.2305  11.4929  12.3019  12.7664
    15.2354

          k = 0.5652 0.0000-0.2534     band energies (ev):

    -4.2695  -1.7522   3.1341   3.4018   5.4251   9.5832  15.0253  16.7248
    17.3691

          k = 0.0000 0.0000 0.4561     band energies (ev):

    -5.9541   0.2669   5.5496   5.5496   6.7370   9.4074   9.4074  11.1723
    16.5448

          k = 0.4239 0.7343 0.1520     band energies (ev):

    -4.9660  -0.5763   2.1104   4.4677   6.8255  10.9277  11.3175  13.7714
    16.8230

     the Fermi energy is     8.9979 ev

     total energy              =     -25.45861709 Ry
     Harris-Foulkes estimate   =     -25.70454741 Ry
     estimated scf accuracy    <       0.00082435 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.24E-06,  avg # of iterations =  3.1

     total cpu time spent up to now is        0.9 secs

          k = 0.0000 0.0000 0.1520     band energies (ev):

    -7.1968   3.6545   5.4706   5.4706   7.7505  10.3660  11.1431  11.1431
    15.8492

          k =-0.1413-0.2448 0.2534     band energies (ev):

    -6.1652  -0.1479   4.9212   5.2191   8.5706   9.7591  10.9339  12.8211
    15.0177

          k = 0.2826 0.4895-0.0507     band energies (ev):

    -4.6640  -2.8501   4.3956   5.6892   7.2324  10.1290  11.8098  13.0441
    17.0034

          k = 0.1413 0.2448 0.0507     band energies (ev):

    -6.5970   0.7190   4.5542   6.5513   7.9546  10.2457  11.5505  13.1532
    14.7499

          k =-0.2826 0.0000 0.3547     band energies (ev):

    -5.7976   0.5020   3.2062   3.8837   6.9183   9.8720  12.8004  12.9977
    15.9976

          k = 0.1413 0.7343 0.0507     band energies (ev):

    -4.1795  -2.2485   2.0299   3.8296   7.4379  10.8234  12.7230  14.9100
    16.3758

          k = 0.0000 0.4895 0.1520     band energies (ev):

    -5.0096  -1.9285   2.6932   6.1473   7.2165  11.4981  12.2211  12.8395
    15.2996

          k = 0.5652 0.0000-0.2534     band energies (ev):

    -4.4012  -1.8966   3.2384   3.3270   5.4981   9.6259  14.9634  16.6939
    17.3369

          k = 0.0000 0.0000 0.4561     band energies (ev):

    -6.0912   0.3255   5.4103   5.4103   6.6352   9.4297   9.4297  11.2672
    16.6906

          k = 0.4239 0.7343 0.1520     band energies (ev):

    -5.1267  -0.6094   2.1473   4.3679   6.8791  10.8488  11.3011  13.7065
    16.9808

     the Fermi energy is     8.9460 ev

     total energy              =     -25.46013239 Ry
     Harris-Foulkes estimate   =     -25.46040686 Ry
     estimated scf accuracy    <       0.00067849 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.78E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

          k = 0.0000 0.0000 0.1520     band energies (ev):

    -7.1658   3.6730   5.5080   5.5080   7.7795  10.3825  11.1672  11.1672
    15.8485

          k =-0.1413-0.2448 0.2534     band energies (ev):

    -6.1322  -0.1194   4.9347   5.2591   8.5987   9.7660  10.9429  12.8508
    15.0215

          k = 0.2826 0.4895-0.0507     band energies (ev):

    -4.6289  -2.8210   4.4319   5.6988   7.2462  10.1481  11.8146  13.0518
    17.0218

          k = 0.1413 0.2448 0.0507     band energies (ev):

    -6.5662   0.7544   4.5885   6.5662   7.9634  10.2746  11.5704  13.1748
    14.7610

          k =-0.2826 0.0000 0.3547     band energies (ev):

    -5.7625   0.5319   3.2209   3.9141   6.9213   9.8957  12.8320  13.0239
    15.9965

          k = 0.1413 0.7343 0.0507     band energies (ev):

    -4.1411  -2.2155   2.0496   3.8359   7.4478  10.8500  12.7412  14.9325
    16.3915

          k = 0.0000 0.4895 0.1520     band energies (ev):

    -4.9768  -1.8936   2.7209   6.1497   7.2310  11.5172  12.2521  12.8505
    15.3064

          k = 0.5652 0.0000-0.2534     band energies (ev):

    -4.3655  -1.8579   3.2375   3.3567   5.5039   9.6454  14.9852  16.7167
    17.3552

          k = 0.0000 0.0000 0.4561     band energies (ev):

    -6.0531   0.3276   5.4482   5.4482   6.6759   9.4448   9.4448  11.2629
    16.6990

          k = 0.4239 0.7343 0.1520     band energies (ev):

    -5.0855  -0.5925   2.1625   4.4010   6.8905  10.8763  11.3191  13.7336
    16.9807

     the Fermi energy is     8.9686 ev

     total energy              =     -25.46011089 Ry
     Harris-Foulkes estimate   =     -25.46016215 Ry
     estimated scf accuracy    <       0.00014927 Ry

     iteration #  4     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        1.0 secs

          k = 0.0000 0.0000 0.1520     band energies (ev):

    -7.1533   3.6833   5.5229   5.5229   7.7903  10.3905  11.1767  11.1767
    15.8493

          k =-0.1413-0.2448 0.2534     band energies (ev):

    -6.1190  -0.1070   4.9413   5.2747   8.6091   9.7716  10.9483  12.8619
    15.0242

          k = 0.2826 0.4895-0.0507     band energies (ev):

    -4.6149  -2.8088   4.4461   5.7041   7.2526  10.1566  11.8186  13.0565
    17.0288

          k = 0.1413 0.2448 0.0507     band energies (ev):

    -6.5537   0.7691   4.6020   6.5739   7.9687  10.2851  11.5794  13.1844
    14.7650

          k =-0.2826 0.0000 0.3547     band energies (ev):

    -5.7485   0.5452   3.2274   3.9263   6.9244   9.9043  12.8445  13.0349
    15.9982

          k = 0.1413 0.7343 0.0507     band energies (ev):

    -4.1259  -2.2019   2.0575   3.8400   7.4539  10.8604  12.7478  14.9424
    16.3993

          k = 0.0000 0.4895 0.1520     band energies (ev):

    -4.9636  -1.8794   2.7315   6.1528   7.2386  11.5251  12.2643  12.8553
    15.3108

          k = 0.5652 0.0000-0.2534     band energies (ev):

    -4.3511  -1.8427   3.2395   3.3685   5.5077   9.6522  14.9956  16.7266
    17.3639

          k = 0.0000 0.0000 0.4561     band energies (ev):

    -6.0382   0.3315   5.4632   5.4632   6.6899   9.4514   9.4515  11.2648
    16.7016

          k = 0.4239 0.7343 0.1520     band energies (ev):

    -5.0694  -0.5836   2.1688   4.4141   6.8959  10.8878  11.3274  13.7446
    16.9816

     the Fermi energy is     8.9786 ev

     total energy              =     -25.46009315 Ry
     Harris-Foulkes estimate   =     -25.46011707 Ry
     estimated scf accuracy    <       0.00004631 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.63E-07,  avg # of iterations =  2.6

     total cpu time spent up to now is        1.0 secs

          k = 0.0000 0.0000 0.1520     band energies (ev):

    -7.1411   3.6936   5.5374   5.5374   7.8005  10.3982  11.1861  11.1861
    15.8500

          k =-0.1413-0.2448 0.2534     band energies (ev):

    -6.1062  -0.0949   4.9477   5.2898   8.6192   9.7771  10.9536  12.8726
    15.0268

          k = 0.2826 0.4895-0.0507     band energies (ev):

    -4.6013  -2.7970   4.4598   5.7094   7.2588  10.1649  11.8226  13.0612
    17.0355

          k = 0.1413 0.2448 0.0507     band energies (ev):

    -6.5416   0.7835   4.6152   6.5814   7.9741  10.2953  11.5883  13.1939
    14.7689

          k =-0.2826 0.0000 0.3547     band energies (ev):

    -5.7349   0.5581   3.2338   3.9380   6.9276   9.9126  12.8567  13.0457
    16.0001

          k = 0.1413 0.7343 0.0507     band energies (ev):

    -4.1110  -2.1886   2.0652   3.8441   7.4600  10.8704  12.7543  14.9521
    16.4071

          k = 0.0000 0.4895 0.1520     band energies (ev):

    -4.9508  -1.8654   2.7418   6.1560   7.2461  11.5328  12.2762  12.8600
    15.3153

          k = 0.5652 0.0000-0.2534     band energies (ev):

    -4.3370  -1.8279   3.2417   3.3799   5.5115   9.6588  15.0059  16.7363
    17.3726

          k = 0.0000 0.0000 0.4561     band energies (ev):

    -6.0237   0.3355   5.4777   5.4777   6.7033   9.4580   9.4580  11.2670
    16.7041

          k = 0.4239 0.7343 0.1520     band energies (ev):

    -5.0538  -0.5749   2.1748   4.4268   6.9011  10.8991  11.3356  13.7554
    16.9826

     the Fermi energy is     8.9885 ev

     total energy              =     -25.46010105 Ry
     Harris-Foulkes estimate   =     -25.46010159 Ry
     estimated scf accuracy    <       0.00000104 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-08,  avg # of iterations =  2.1

     total cpu time spent up to now is        1.1 secs

          k = 0.0000 0.0000 0.1520     band energies (ev):

    -7.1383   3.6960   5.5407   5.5407   7.8030  10.4001  11.1881  11.1881
    15.8503

          k =-0.1413-0.2448 0.2534     band energies (ev):

    -6.1032  -0.0921   4.9493   5.2933   8.6216   9.7785  10.9548  12.8751
    15.0275

          k = 0.2826 0.4895-0.0507     band energies (ev):

    -4.5981  -2.7942   4.4629   5.7107   7.2603  10.1669  11.8236  13.0624
    17.0370

          k = 0.1413 0.2448 0.0507     band energies (ev):

    -6.5388   0.7868   4.6183   6.5832   7.9754  10.2976  11.5903  13.1960
    14.7699

          k =-0.2826 0.0000 0.3547     band energies (ev):

    -5.7318   0.5611   3.2353   3.9407   6.9283   9.9146  12.8595  13.0481
    16.0006

          k = 0.1413 0.7343 0.0507     band energies (ev):

    -4.1076  -2.1855   2.0669   3.8451   7.4614  10.8728  12.7558  14.9543
    16.4089

          k = 0.0000 0.4895 0.1520     band energies (ev):

    -4.9478  -1.8622   2.7442   6.1568   7.2479  11.5346  12.2789  12.8611
    15.3163

          k = 0.5652 0.0000-0.2534     band energies (ev):

    -4.3338  -1.8245   3.2422   3.3825   5.5124   9.6603  15.0082  16.7385
    17.3747

          k = 0.0000 0.0000 0.4561     band energies (ev):

    -6.0204   0.3365   5.4810   5.4810   6.7065   9.4595   9.4595  11.2676
    16.7047

          k = 0.4239 0.7343 0.1520     band energies (ev):

    -5.0502  -0.5728   2.1763   4.4296   6.9024  10.9017  11.3375  13.7579
    16.9828

     the Fermi energy is     8.9908 ev

     total energy              =     -25.46010129 Ry
     Harris-Foulkes estimate   =     -25.46010136 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-09,  avg # of iterations =  1.1

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1520 (   531 PWs)   bands (ev):

    -7.1388   3.6956   5.5401   5.5401   7.8027  10.4000  11.1877  11.1878
    15.8503

          k =-0.1413-0.2448 0.2534 (   522 PWs)   bands (ev):

    -6.1037  -0.0926   4.9491   5.2926   8.6212   9.7784  10.9547  12.8747
    15.0275

          k = 0.2826 0.4895-0.0507 (   520 PWs)   bands (ev):

    -4.5986  -2.7947   4.4624   5.7105   7.2601  10.1666  11.8235  13.0623
    17.0368

          k = 0.1413 0.2448 0.0507 (   525 PWs)   bands (ev):

    -6.5393   0.7863   4.6177   6.5830   7.9753  10.2973  11.5900  13.1956
    14.7697

          k =-0.2826 0.0000 0.3547 (   519 PWs)   bands (ev):

    -5.7323   0.5606   3.2351   3.9403   6.9283   9.9143  12.8591  13.0476
    16.0006

          k = 0.1413 0.7343 0.0507 (   510 PWs)   bands (ev):

    -4.1082  -2.1860   2.0667   3.8450   7.4613  10.8724  12.7555  14.9539
    16.4086

          k = 0.0000 0.4895 0.1520 (   521 PWs)   bands (ev):

    -4.9483  -1.8627   2.7438   6.1567   7.2477  11.5344  12.2785  12.8610
    15.3162

          k = 0.5652 0.0000-0.2534 (   510 PWs)   bands (ev):

    -4.3343  -1.8251   3.2422   3.3821   5.5124   9.6601  15.0078  16.7382
    17.3744

          k = 0.0000 0.0000 0.4561 (   522 PWs)   bands (ev):

    -6.0209   0.3364   5.4804   5.4804   6.7060   9.4593   9.4593  11.2677
    16.7047

          k = 0.4239 0.7343 0.1520 (   520 PWs)   bands (ev):

    -5.0508  -0.5731   2.1761   4.4291   6.9023  10.9014  11.3372  13.7576
    16.9829

     the Fermi energy is     8.9905 ev

!    total energy              =     -25.46010129 Ry
     Harris-Foulkes estimate   =     -25.46010130 Ry
     estimated scf accuracy    <       0.00000002 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   -0.10459777
     atom    2 type  1   force =     0.00000000    0.00000000    0.10459777

     Total force =     0.147924     Total SCF correction =     0.000065


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  142.98
   0.00107816  -0.00000000  -0.00000000        158.60     -0.00     -0.00
   0.00000000   0.00107816   0.00000000          0.00    158.60      0.00
  -0.00000000   0.00000000   0.00075965         -0.00      0.00    111.75


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

  new lattice vectors (alat unit) :
   0.607390302  -0.000000000   0.838867865
  -0.303694961   0.526015382   0.838867871
  -0.303694961  -0.526015382   0.838867871
  new unit-cell volume =    277.0114 (a.u.)^3
  new positions in cryst coord
As       0.284847404   0.284847401   0.284847401
As      -0.284847404  -0.284847401  -0.284847401
  new positions in cart coord (alat unit)
As       0.000000110   0.000000000   0.716848000
As      -0.000000110   0.000000000  -0.716848000

     Ekin =     0.02015757 Ry    T =  707.3 K  Etot =   -25.43994372
     new unit-cell volume =    277.01135 a.u.^3 (    41.04885 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.607390302  -0.000000000   0.838867865
  -0.303694961   0.526015382   0.838867871
  -0.303694961  -0.526015382   0.838867871

ATOMIC_POSITIONS (crystal)
As       0.284847404   0.284847401   0.284847401
As      -0.284847404  -0.284847401  -0.284847401



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.76043, renormalised to   10.00000

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.9

     total cpu time spent up to now is        1.4 secs

          k = 0.0000 0.0000 0.1490     band energies (ev):

    -7.3265   2.2625   4.9399   4.9399   6.7277   9.2853  10.1417  10.1417
    14.3202

          k =-0.1372-0.2376 0.2484     band energies (ev):

    -6.3372  -0.8969   4.1530   4.8316   7.4396   8.3889   9.5099  11.6732
    13.5741

          k = 0.2744 0.4753-0.0497     band energies (ev):

    -4.9280  -3.3234   4.0082   4.8082   6.0789   8.9825  10.3084  11.4888
    15.6965

          k = 0.1372 0.2376 0.0497     band energies (ev):

    -6.7743  -0.0246   4.0756   5.5232   6.8769   9.3960  10.0301  11.8103
    13.4692

          k =-0.2744 0.0000 0.3477     band energies (ev):

    -5.9663  -0.3759   2.5884   3.3790   5.7116   8.9934  11.4658  11.7855
    14.1571

          k = 0.1372 0.7129 0.0497     band energies (ev):

    -4.4450  -2.7612   1.5244   2.9955   6.3479   9.5797  11.6238  13.5662
    14.6664

          k = 0.0000 0.4753 0.1490     band energies (ev):

    -5.2790  -2.4409   2.2871   5.0436   6.2806  10.0768  10.9351  11.6737
    13.7759

          k = 0.5488 0.0000-0.2484     band energies (ev):

    -4.7101  -2.2767   2.1989   2.8628   4.4627   8.8390  13.4272  14.9498
    15.4216

          k = 0.0000 0.0000 0.4470     band energies (ev):

    -6.1825  -0.7378   4.9268   4.9268   5.6543   8.2986   8.2986   9.6014
    15.1959

          k = 0.4116 0.7129 0.1490     band energies (ev):

    -5.2487  -1.5369   1.6268   3.8985   5.7167   9.6199  10.0223  12.5171
    15.3063

     the Fermi energy is     7.8249 ev

     total energy              =     -25.47745488 Ry
     Harris-Foulkes estimate   =     -25.91214701 Ry
     estimated scf accuracy    <       0.00268934 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.69E-05,  avg # of iterations =  3.1

     total cpu time spent up to now is        1.5 secs

          k = 0.0000 0.0000 0.1490     band energies (ev):

    -7.5057   2.0432   4.6878   4.6878   6.6492   9.2064  10.0700  10.0701
    14.5820

          k =-0.1372-0.2376 0.2484     band energies (ev):

    -6.5425  -1.1021   4.1435   4.5566   7.3566   8.3920   9.5574  11.5637
    13.7837

          k = 0.2744 0.4753-0.0497     band energies (ev):

    -5.1657  -3.5069   3.7898   4.8429   6.1147   8.9226  10.3805  11.5255
    15.7763

          k = 0.1372 0.2376 0.0497     band energies (ev):

    -6.9538  -0.3083   3.8744   5.4743   6.8887   9.2810   9.9804  11.7161
    13.6750

          k =-0.2744 0.0000 0.3477     band energies (ev):

    -6.1995  -0.6115   2.5941   3.2316   5.8385   8.9533  11.3104  11.6490
    14.3638

          k = 0.1372 0.7129 0.0497     band energies (ev):

    -4.7286  -2.9933   1.5421   3.0770   6.3377   9.4794  11.6973  13.4242
    14.6506

          k = 0.0000 0.4753 0.1490     band energies (ev):

    -5.4887  -2.6996   2.2055   5.1532   6.2136  10.0714  10.7659  11.7389
    13.8997

          k = 0.5488 0.0000-0.2484     band energies (ev):

    -4.9650  -2.5640   2.3520   2.7290   4.5622   8.8989  13.2753  14.8491
    15.3535

          k = 0.0000 0.0000 0.4470     band energies (ev):

    -6.4468  -0.7155   4.6774   4.6774   5.4812   8.3203   8.3203   9.7286
    15.4680

          k = 0.4116 0.7129 0.1490     band energies (ev):

    -5.5571  -1.6345   1.6675   3.7206   5.7949   9.4530   9.9673  12.3692
    15.5869

     the Fermi energy is     7.8157 ev

     total energy              =     -25.48276145 Ry
     Harris-Foulkes estimate   =     -25.48371495 Ry
     estimated scf accuracy    <       0.00243353 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

          k = 0.0000 0.0000 0.1490     band energies (ev):

    -7.4480   2.0885   4.7541   4.7541   6.6956   9.2436  10.1152  10.1152
    14.5827

          k =-0.1372-0.2376 0.2484     band energies (ev):

    -6.4813  -1.0482   4.1731   4.6286   7.4101   8.4082   9.5767  11.6179
    13.7919

          k = 0.2744 0.4753-0.0497     band energies (ev):

    -5.1007  -3.4523   3.8549   4.8648   6.1426   8.9602  10.3950  11.5477
    15.8113

          k = 0.1372 0.2376 0.0497     band energies (ev):

    -6.8964  -0.2430   3.9356   5.5075   6.9095   9.3385  10.0158  11.7572
    13.6909

          k =-0.2744 0.0000 0.3477     band energies (ev):

    -6.1345  -0.5563   2.6267   3.2861   5.8470   9.0038  11.3641  11.6980
    14.3633

          k = 0.1372 0.7129 0.0497     band energies (ev):

    -4.6580  -2.9325   1.5772   3.0941   6.3609   9.5287  11.7333  13.4717
    14.6790

          k = 0.0000 0.4753 0.1490     band energies (ev):

    -5.4279  -2.6352   2.2552   5.1626   6.2449  10.1064  10.8237  11.7663
    13.9133

          k = 0.5488 0.0000-0.2484     band energies (ev):

    -4.8993  -2.4927   2.3562   2.7821   4.5763   8.9374  13.3196  14.9000
    15.3815

          k = 0.0000 0.0000 0.4470     band energies (ev):

    -6.3765  -0.7018   4.7452   4.7452   5.5532   8.3491   8.3491   9.7270
    15.4818

          k = 0.4116 0.7129 0.1490     band energies (ev):

    -5.4812  -1.5998   1.6982   3.7800   5.8176   9.5057  10.0022  12.4201
    15.5891

     the Fermi energy is     7.8584 ev

     total energy              =     -25.48267460 Ry
     Harris-Foulkes estimate   =     -25.48286068 Ry
     estimated scf accuracy    <       0.00056780 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.68E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

          k = 0.0000 0.0000 0.1490     band energies (ev):

    -7.4245   2.1117   4.7808   4.7808   6.7138   9.2605  10.1335  10.1336
    14.5847

          k =-0.1372-0.2376 0.2484     band energies (ev):

    -6.4565  -1.0245   4.1872   4.6568   7.4301   8.4200   9.5878  11.6390
    13.7968

          k = 0.2744 0.4753-0.0497     band energies (ev):

    -5.0744  -3.4291   3.8805   4.8764   6.1553   8.9771  10.4047  11.5598
    15.8244

          k = 0.1372 0.2376 0.0497     band energies (ev):

    -6.8729  -0.2153   3.9601   5.5235   6.9215   9.3597  10.0322  11.7758
    13.6970

          k =-0.2744 0.0000 0.3477     band energies (ev):

    -6.1083  -0.5314   2.6407   3.3080   5.8541   9.0221  11.3862  11.7190
    14.3670

          k = 0.1372 0.7129 0.0497     band energies (ev):

    -4.6296  -2.9070   1.5915   3.1038   6.3740   9.5485  11.7467  13.4926
    14.6934

          k = 0.0000 0.4753 0.1490     band energies (ev):

    -5.4031  -2.6083   2.2746   5.1703   6.2608  10.1215  10.8469  11.7785
    13.9213

          k = 0.5488 0.0000-0.2484     band energies (ev):

    -4.8724  -2.4640   2.3620   2.8034   4.5849   8.9510  13.3405  14.9219
    15.3960

          k = 0.0000 0.0000 0.4470     band energies (ev):

    -6.3486  -0.6905   4.7721   4.7721   5.5780   8.3622   8.3622   9.7330
    15.4863

          k = 0.4116 0.7129 0.1490     band energies (ev):

    -5.4512  -1.5819   1.7109   3.8035   5.8283   9.5279  10.0185  12.4416
    15.5915

     the Fermi energy is     7.8751 ev

     total energy              =     -25.48260137 Ry
     Harris-Foulkes estimate   =     -25.48269578 Ry
     estimated scf accuracy    <       0.00018831 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-06,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.6 secs

          k = 0.0000 0.0000 0.1490     band energies (ev):

    -7.4004   2.1358   4.8081   4.8081   6.7322   9.2779  10.1524  10.1524
    14.5869

          k =-0.1372-0.2376 0.2484     band energies (ev):

    -6.4311  -0.9999   4.2018   4.6856   7.4504   8.4325   9.5994  11.6606
    13.8020

          k = 0.2744 0.4753-0.0497     band energies (ev):

    -5.0475  -3.4052   3.9065   4.8885   6.1686   8.9945  10.4150  11.5725
    15.8377

          k = 0.1372 0.2376 0.0497     band energies (ev):

    -6.8489  -0.1868   3.9851   5.5402   6.9340   9.3812  10.0493  11.7951
    13.7033

          k =-0.2744 0.0000 0.3477     band energies (ev):

    -6.0816  -0.5057   2.6551   3.3303   5.8617   9.0407  11.4089  11.7405
    14.3714

          k = 0.1372 0.7129 0.0497     band energies (ev):

    -4.6005  -2.8808   1.6062   3.1138   6.3878   9.5686  11.7602  13.5143
    14.7085

          k = 0.0000 0.4753 0.1490     band energies (ev):

    -5.3776  -2.5808   2.2944   5.1786   6.2773  10.1370  10.8707  11.7911
    13.9299

          k = 0.5488 0.0000-0.2484     band energies (ev):

    -4.8449  -2.4347   2.3683   2.8252   4.5939   8.9648  13.3622  14.9441
    15.4115

          k = 0.0000 0.0000 0.4470     band energies (ev):

    -6.3202  -0.6785   4.7996   4.7996   5.6031   8.3757   8.3757   9.7398
    15.4910

          k = 0.4116 0.7129 0.1490     band energies (ev):

    -5.4207  -1.5633   1.7239   3.8276   5.8394   9.5507  10.0354  12.4636
    15.5943

     the Fermi energy is     7.8921 ev

     total energy              =     -25.48262653 Ry
     Harris-Foulkes estimate   =     -25.48262997 Ry
     estimated scf accuracy    <       0.00000649 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.49E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is        1.7 secs

          k = 0.0000 0.0000 0.1490     band energies (ev):

    -7.3946   2.1415   4.8147   4.8147   6.7368   9.2822  10.1569  10.1569
    14.5874

          k =-0.1372-0.2376 0.2484     band energies (ev):

    -6.4251  -0.9941   4.2053   4.6925   7.4554   8.4355   9.6021  11.6658
    13.8033

          k = 0.2744 0.4753-0.0497     band energies (ev):

    -5.0411  -3.3995   3.9128   4.8915   6.1718   8.9987  10.4173  11.5754
    15.8405

          k = 0.1372 0.2376 0.0497     band energies (ev):

    -6.8431  -0.1800   3.9911   5.5441   6.9371   9.3865  10.0534  11.7996
    13.7049

          k =-0.2744 0.0000 0.3477     band energies (ev):

    -6.0751  -0.4996   2.6586   3.3357   5.8635   9.0453  11.4143  11.7456
    14.3724

          k = 0.1372 0.7129 0.0497     band energies (ev):

    -4.5935  -2.8745   1.6097   3.1163   6.3911   9.5735  11.7635  13.5194
    14.7120

          k = 0.0000 0.4753 0.1490     band energies (ev):

    -5.3715  -2.5742   2.2991   5.1805   6.2812  10.1407  10.8764  11.7941
    13.9319

          k = 0.5488 0.0000-0.2484     band energies (ev):

    -4.8383  -2.4276   2.3697   2.8304   4.5961   8.9683  13.3672  14.9493
    15.4153

          k = 0.0000 0.0000 0.4470     band energies (ev):

    -6.3133  -0.6758   4.8062   4.8062   5.6094   8.3789   8.3789   9.7414
    15.4923

          k = 0.4116 0.7129 0.1490     band energies (ev):

    -5.4133  -1.5589   1.7271   3.8333   5.8421   9.5563  10.0393  12.4689
    15.5950

     the Fermi energy is     7.8959 ev

     total energy              =     -25.48262992 Ry
     Harris-Foulkes estimate   =     -25.48263004 Ry
     estimated scf accuracy    <       0.00000043 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.28E-09,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1490 (   531 PWs)   bands (ev):

    -7.3956   2.1406   4.8134   4.8134   6.7362   9.2817  10.1560  10.1560
    14.5874

          k =-0.1372-0.2376 0.2484 (   522 PWs)   bands (ev):

    -6.4261  -0.9951   4.2049   4.6912   7.4545   8.4354   9.6017  11.6648
    13.8033

          k = 0.2744 0.4753-0.0497 (   520 PWs)   bands (ev):

    -5.0422  -3.4005   3.9116   4.8912   6.1714   8.9981  10.4170  11.5751
    15.8399

          k = 0.1372 0.2376 0.0497 (   525 PWs)   bands (ev):

    -6.8441  -0.1812   3.9899   5.5436   6.9369   9.3856  10.0527  11.7987
    13.7047

          k =-0.2744 0.0000 0.3477 (   519 PWs)   bands (ev):

    -6.0763  -0.5006   2.6581   3.3347   5.8635   9.0445  11.4134  11.7446
    14.3726

          k = 0.1372 0.7129 0.0497 (   510 PWs)   bands (ev):

    -4.5948  -2.8756   1.6092   3.1160   6.3908   9.5726  11.7630  13.5185
    14.7116

          k = 0.0000 0.4753 0.1490 (   521 PWs)   bands (ev):

    -5.3726  -2.5754   2.2982   5.1805   6.2807  10.1401  10.8753  11.7936
    13.9318

          k = 0.5488 0.0000-0.2484 (   510 PWs)   bands (ev):

    -4.8394  -2.4289   2.3698   2.8294   4.5960   8.9677  13.3663  14.9485
    15.4149

          k = 0.0000 0.0000 0.4470 (   522 PWs)   bands (ev):

    -6.3146  -0.6760   4.8049   4.8049   5.6083   8.3783   8.3783   9.7417
    15.4923

          k = 0.4116 0.7129 0.1490 (   520 PWs)   bands (ev):

    -5.4147  -1.5595   1.7266   3.8322   5.8418   9.5554  10.0386  12.4680
    15.5951

     the Fermi energy is     7.8952 ev

!    total energy              =     -25.48262993 Ry
     Harris-Foulkes estimate   =     -25.48262997 Ry
     estimated scf accuracy    <       0.00000009 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   -0.06496816
     atom    2 type  1   force =     0.00000000    0.00000000    0.06496816

     Total force =     0.091879     Total SCF correction =     0.000170


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   33.14
   0.00014848   0.00000000  -0.00000000         21.84      0.00     -0.00
  -0.00000000   0.00014848  -0.00000000         -0.00     21.84     -0.00
  -0.00000000   0.00000000   0.00037880         -0.00      0.00     55.72


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

  new lattice vectors (alat unit) :
   0.607379680  -0.000000000   0.860022889
  -0.303689649   0.526006183   0.860022899
  -0.303689649  -0.526006183   0.860022899
  new unit-cell volume =    283.9872 (a.u.)^3
  new positions in cryst coord
As       0.280292903   0.280292897   0.280292897
As      -0.280292903  -0.280292897  -0.280292897
  new positions in cart coord (alat unit)
As       0.000000110   0.000000000   0.723174932
As      -0.000000110   0.000000000  -0.723174932

     Ekin =     0.04391188 Ry    T = 1124.0 K  Etot =   -25.43871806
     new unit-cell volume =    283.98724 a.u.^3 (    42.08257 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.607379680  -0.000000000   0.860022889
  -0.303689649   0.526006183   0.860022899
  -0.303689649  -0.526006183   0.860022899

ATOMIC_POSITIONS (crystal)
As       0.280292903   0.280292897   0.280292897
As      -0.280292903  -0.280292897  -0.280292897



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.24563, renormalised to   10.00000

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  5.1

     total cpu time spent up to now is        2.0 secs

          k = 0.0000 0.0000 0.1453     band energies (ev):

    -7.4201   1.5974   4.8325   4.8325   6.3228   9.0431   9.9035   9.9035
    14.1297

          k =-0.1372-0.2376 0.2422     band energies (ev):

    -6.4568  -1.2079   3.8149   4.7502   7.2804   7.9707   9.0520  11.3967
    13.2611

          k = 0.2744 0.4753-0.0484     band energies (ev):

    -5.0541  -3.5336   3.9450   4.4589   5.8436   8.6708   9.7509  10.6674
    15.4586

          k = 0.1372 0.2376 0.0484     band energies (ev):

    -6.8678  -0.3609   4.0016   5.1344   6.4738   9.2491   9.4262  11.2525
    13.1883

          k =-0.2744 0.0000 0.3391     band energies (ev):

    -6.1154  -0.8256   2.4707   3.3577   5.3607   9.0649  11.1664  11.4353
    13.6726

          k = 0.1372 0.7129 0.0484     band energies (ev):

    -4.6434  -2.9842   1.4958   2.7490   5.9624   9.3470  11.5982  13.0718
    13.9514

          k = 0.0000 0.4753 0.1453     band energies (ev):

    -5.4061  -2.6818   2.2439   4.7363   5.8459   9.5208  10.5804  11.4262
    13.3266

          k = 0.5488 0.0000-0.2422     band energies (ev):

    -4.9008  -2.4928   1.9268   2.8496   4.1386   8.8662  12.7517  14.2973
    14.6567

          k = 0.0000 0.0000 0.4360     band energies (ev):

    -6.3460  -1.2689   4.8881   4.8881   5.7268   8.0833   8.0833   9.2487
    15.0426

          k = 0.4116 0.7129 0.1453     band energies (ev):

    -5.4403  -1.9692   1.6278   3.8701   5.5539   9.4146   9.6778  12.2611
    14.9636

     the Fermi energy is     7.6365 ev

     total energy              =     -25.49248333 Ry
     Harris-Foulkes estimate   =     -25.62939439 Ry
     estimated scf accuracy    <       0.00037033 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.70E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

          k = 0.0000 0.0000 0.1453     band energies (ev):

    -7.4685   1.5078   4.7688   4.7688   6.3014   9.0090   9.8874   9.8874
    14.2062

          k =-0.1372-0.2376 0.2422     band energies (ev):

    -6.5122  -1.2774   3.8066   4.6853   7.2728   7.9404   9.0525  11.3651
    13.3332

          k = 0.2744 0.4753-0.0484     band energies (ev):

    -5.1198  -3.5895   3.8964   4.4563   5.8498   8.6486   9.7527  10.6654
    15.5222

          k = 0.1372 0.2376 0.0484     band energies (ev):

    -6.9172  -0.4493   3.9542   5.1121   6.4540   9.2307   9.4128  11.2214
    13.2648

          k =-0.2744 0.0000 0.3391     band energies (ev):

    -6.1777  -0.9046   2.4708   3.3244   5.3793   9.0700  11.1200  11.3934
    13.7183

          k = 0.1372 0.7129 0.0484     band energies (ev):

    -4.7208  -3.0545   1.5105   2.7626   5.9411   9.3215  11.6310  13.0211
    13.9469

          k = 0.0000 0.4753 0.1453     band energies (ev):

    -5.4649  -2.7584   2.2361   4.7481   5.8123   9.5242  10.5366  11.4279
    13.3693

          k = 0.5488 0.0000-0.2422     band energies (ev):

    -4.9729  -2.5725   1.9544   2.8211   4.1523   8.9063  12.6964  14.2833
    14.6050

          k = 0.0000 0.0000 0.4360     band energies (ev):

    -6.4139  -1.2951   4.8268   4.8268   5.6999   8.0870   8.0870   9.2455
    15.1458

          k = 0.4116 0.7129 0.1453     band energies (ev):

    -5.5200  -2.0157   1.6402   3.8305   5.5713   9.3622   9.6527  12.2131
    15.0515

     the Fermi energy is     7.6616 ev

     total energy              =     -25.49296778 Ry
     Harris-Foulkes estimate   =     -25.49305279 Ry
     estimated scf accuracy    <       0.00020532 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.05E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

          k = 0.0000 0.0000 0.1453     band energies (ev):

    -7.4493   1.5245   4.7903   4.7903   6.3156   9.0241   9.9031   9.9031
    14.2070

          k =-0.1372-0.2376 0.2422     band energies (ev):

    -6.4919  -1.2591   3.8177   4.7088   7.2902   7.9481   9.0598  11.3829
    13.3370

          k = 0.2744 0.4753-0.0484     band energies (ev):

    -5.0982  -3.5712   3.9175   4.4650   5.8598   8.6622   9.7592  10.6742
    15.5281

          k = 0.1372 0.2376 0.0484     band energies (ev):

    -6.8981  -0.4273   3.9741   5.1242   6.4630   9.2495   9.4244  11.2352
    13.2689

          k =-0.2744 0.0000 0.3391     band energies (ev):

    -6.1562  -0.8865   2.4837   3.3421   5.3835   9.0862  11.1386  11.4104
    13.7203

          k = 0.1372 0.7129 0.0484     band energies (ev):

    -4.6974  -3.0343   1.5218   2.7699   5.9508   9.3374  11.6432  13.0385
    13.9565

          k = 0.0000 0.4753 0.1453     band energies (ev):

    -5.4446  -2.7369   2.2523   4.7527   5.8245   9.5339  10.5562  11.4403
    13.3748

          k = 0.5488 0.0000-0.2422     band energies (ev):

    -4.9510  -2.5488   1.9576   2.8384   4.1586   8.9185  12.7120  14.2955
    14.6197

          k = 0.0000 0.0000 0.4360     band energies (ev):

    -6.3907  -1.2880   4.8488   4.8488   5.7224   8.0974   8.0974   9.2481
    15.1513

          k = 0.4116 0.7129 0.1453     band energies (ev):

    -5.4948  -2.0041   1.6519   3.8497   5.5794   9.3805   9.6654  12.2312
    15.0537

     the Fermi energy is     7.6721 ev

     total energy              =     -25.49296140 Ry
     Harris-Foulkes estimate   =     -25.49297819 Ry
     estimated scf accuracy    <       0.00003596 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.60E-07,  avg # of iterations =  1.5

     total cpu time spent up to now is        2.2 secs

          k = 0.0000 0.0000 0.1453     band energies (ev):

    -7.4387   1.5367   4.8019   4.8019   6.3238   9.0328   9.9118   9.9118
    14.2084

          k =-0.1372-0.2376 0.2422     band energies (ev):

    -6.4807  -1.2476   3.8248   4.7210   7.2987   7.9556   9.0660  11.3926
    13.3397

          k = 0.2744 0.4753-0.0484     band energies (ev):

    -5.0864  -3.5603   3.9285   4.4714   5.8665   8.6706   9.7651  10.6809
    15.5313

          k = 0.1372 0.2376 0.0484     band energies (ev):

    -6.8874  -0.4144   3.9847   5.1323   6.4702   9.2584   9.4322  11.2442
    13.2711

          k =-0.2744 0.0000 0.3391     band energies (ev):

    -6.1445  -0.8747   2.4908   3.3517   5.3884   9.0937  11.1490  11.4205
    13.7239

          k = 0.1372 0.7129 0.0484     band energies (ev):

    -4.6847  -3.0225   1.5282   2.7754   5.9583   9.3463  11.6492  13.0488
    13.9636

          k = 0.0000 0.4753 0.1453     band energies (ev):

    -5.4334  -2.7246   2.2607   4.7578   5.8329   9.5405  10.5668  11.4474
    13.3789

          k = 0.5488 0.0000-0.2422     band energies (ev):

    -4.9389  -2.5359   1.9619   2.8477   4.1639   8.9239  12.7224  14.3037
    14.6295

          k = 0.0000 0.0000 0.4360     band energies (ev):

    -6.3784  -1.2805   4.8604   4.8605   5.7322   8.1041   8.1041   9.2539
    15.1538

          k = 0.4116 0.7129 0.1453     band energies (ev):

    -5.4817  -1.9949   1.6581   3.8599   5.5852   9.3909   9.6737  12.2416
    15.0560

     the Fermi energy is     7.6779 ev

     total energy              =     -25.49296383 Ry
     Harris-Foulkes estimate   =     -25.49296488 Ry
     estimated scf accuracy    <       0.00000195 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.3 secs

          k = 0.0000 0.0000 0.1453     band energies (ev):

    -7.4352   1.5403   4.8057   4.8057   6.3264   9.0356   9.9146   9.9146
    14.2088

          k =-0.1372-0.2376 0.2422     band energies (ev):

    -6.4771  -1.2441   3.8270   4.7250   7.3016   7.9577   9.0678  11.3958
    13.3405

          k = 0.2744 0.4753-0.0484     band energies (ev):

    -5.0826  -3.5569   3.9321   4.4733   5.8685   8.6732   9.7668  10.6829
    15.5323

          k = 0.1372 0.2376 0.0484     band energies (ev):

    -6.8840  -0.4103   3.9882   5.1348   6.4723   9.2615   9.4346  11.2469
    13.2719

          k =-0.2744 0.0000 0.3391     band energies (ev):

    -6.1407  -0.8710   2.4931   3.3548   5.3898   9.0962  11.1524  11.4237
    13.7249

          k = 0.1372 0.7129 0.0484     band energies (ev):

    -4.6806  -3.0187   1.5302   2.7770   5.9605   9.3492  11.6513  13.0521
    13.9657

          k = 0.0000 0.4753 0.1453     band energies (ev):

    -5.4297  -2.7206   2.2634   4.7592   5.8355   9.5425  10.5703  11.4497
    13.3802

          k = 0.5488 0.0000-0.2422     band energies (ev):

    -4.9350  -2.5318   1.9630   2.8507   4.1655   8.9258  12.7256  14.3062
    14.6326

          k = 0.0000 0.0000 0.4360     band energies (ev):

    -6.3744  -1.2785   4.8643   4.8643   5.7356   8.1062   8.1062   9.2554
    15.1548

          k = 0.4116 0.7129 0.1453     band energies (ev):

    -5.4774  -1.9922   1.6602   3.8632   5.5870   9.3942   9.6763  12.2449
    15.0567

     the Fermi energy is     7.6798 ev

     total energy              =     -25.49296527 Ry
     Harris-Foulkes estimate   =     -25.49296530 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 =  1.0

     total cpu time spent up to now is        2.3 secs

          k = 0.0000 0.0000 0.1453     band energies (ev):

    -7.4354   1.5401   4.8055   4.8055   6.3263   9.0355   9.9145   9.9145
    14.2088

          k =-0.1372-0.2376 0.2422     band energies (ev):

    -6.4773  -1.2443   3.8269   4.7247   7.3014   7.9576   9.0677  11.3956
    13.3405

          k = 0.2744 0.4753-0.0484     band energies (ev):

    -5.0828  -3.5570   3.9319   4.4733   5.8685   8.6731   9.7667  10.6828
    15.5323

          k = 0.1372 0.2376 0.0484     band energies (ev):

    -6.8842  -0.4105   3.9880   5.1347   6.4723   9.2613   9.4345  11.2468
    13.2719

          k =-0.2744 0.0000 0.3391     band energies (ev):

    -6.1409  -0.8712   2.4930   3.3547   5.3897   9.0961  11.1522  11.4235
    13.7249

          k = 0.1372 0.7129 0.0484     band energies (ev):

    -4.6808  -3.0189   1.5302   2.7770   5.9604   9.3490  11.6512  13.0519
    13.9656

          k = 0.0000 0.4753 0.1453     band energies (ev):

    -5.4299  -2.7208   2.2633   4.7591   5.8353   9.5424  10.5701  11.4496
    13.3802

          k = 0.5488 0.0000-0.2422     band energies (ev):

    -4.9352  -2.5320   1.9630   2.8506   4.1654   8.9257  12.7254  14.3061
    14.6324

          k = 0.0000 0.0000 0.4360     band energies (ev):

    -6.3746  -1.2786   4.8641   4.8641   5.7355   8.1061   8.1061   9.2553
    15.1549

          k = 0.4116 0.7129 0.1453     band energies (ev):

    -5.4776  -1.9923   1.6601   3.8630   5.5869   9.3941   9.6762  12.2447
    15.0567

     the Fermi energy is     7.6797 ev

     total energy              =     -25.49296521 Ry
     Harris-Foulkes estimate   =     -25.49296527 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-09,  avg # of iterations =  1.5

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1453 (   531 PWs)   bands (ev):

    -7.4360   1.5395   4.8048   4.8048   6.3259   9.0350   9.9139   9.9139
    14.2088

          k =-0.1372-0.2376 0.2422 (   522 PWs)   bands (ev):

    -6.4780  -1.2449   3.8265   4.7240   7.3009   7.9573   9.0674  11.3950
    13.3404

          k = 0.2744 0.4753-0.0484 (   520 PWs)   bands (ev):

    -5.0835  -3.5576   3.9312   4.4730   5.8681   8.6727   9.7664  10.6825
    15.5321

          k = 0.1372 0.2376 0.0484 (   525 PWs)   bands (ev):

    -6.8848  -0.4112   3.9874   5.1343   6.4719   9.2608   9.4341  11.2463
    13.2718

          k =-0.2744 0.0000 0.3391 (   519 PWs)   bands (ev):

    -6.1416  -0.8719   2.4926   3.3541   5.3896   9.0956  11.1517  11.4229
    13.7248

          k = 0.1372 0.7129 0.0484 (   510 PWs)   bands (ev):

    -4.6815  -3.0196   1.5298   2.7767   5.9601   9.3485  11.6508  13.0513
    13.9653

          k = 0.0000 0.4753 0.1453 (   521 PWs)   bands (ev):

    -5.4306  -2.7216   2.2628   4.7589   5.8349   9.5421  10.5695  11.4492
    13.3800

          k = 0.5488 0.0000-0.2422 (   510 PWs)   bands (ev):

    -4.9359  -2.5328   1.9629   2.8500   4.1652   8.9254  12.7248  14.3057
    14.6319

          k = 0.0000 0.0000 0.4360 (   522 PWs)   bands (ev):

    -6.3754  -1.2789   4.8634   4.8634   5.7349   8.1057   8.1057   9.2552
    15.1548

          k = 0.4116 0.7129 0.1453 (   520 PWs)   bands (ev):

    -5.4784  -1.9928   1.6598   3.8624   5.5866   9.3935   9.6757  12.2441
    15.0567

     the Fermi energy is     7.6793 ev

!    total energy              =     -25.49296522 Ry
     Harris-Foulkes estimate   =     -25.49296522 Ry
     estimated scf accuracy    <          1.0E-09 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   -0.03786781
     atom    2 type  1   force =     0.00000000    0.00000000    0.03786781

     Total force =     0.053553     Total SCF correction =     0.000014


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -1.09
  -0.00009215   0.00000000   0.00000000        -13.56      0.00      0.00
   0.00000000  -0.00009215   0.00000000          0.00    -13.56      0.00
   0.00000000   0.00000000   0.00016204          0.00      0.00     23.84


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

  new lattice vectors (alat unit) :
   0.607126513  -0.000000000   0.884689783
  -0.303563065   0.525786934   0.884689796
  -0.303563065  -0.525786934   0.884689796
  new unit-cell volume =    291.8890 (a.u.)^3
  new positions in cryst coord
As       0.275309566   0.275309559   0.275309559
As      -0.275309566  -0.275309559  -0.275309559
  new positions in cart coord (alat unit)
As       0.000000110   0.000000000   0.730690676
As      -0.000000110   0.000000000  -0.730690676

     Ekin =     0.03174596 Ry    T = 1120.6 K  Etot =   -25.46121926
     new unit-cell volume =    291.88899 a.u.^3 (    43.25349 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.607126513  -0.000000000   0.884689783
  -0.303563065   0.525786934   0.884689796
  -0.303563065  -0.525786934   0.884689796

ATOMIC_POSITIONS (crystal)
As       0.275309566   0.275309559   0.275309559
As      -0.275309566  -0.275309559  -0.275309559



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.27070, renormalised to   10.00000

     total cpu time spent up to now is        2.5 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 =  5.3

     total cpu time spent up to now is        2.6 secs

          k = 0.0000 0.0000 0.1413     band energies (ev):

    -7.4498   0.9460   4.8450   4.8450   5.8146   8.8995   9.6276   9.6276
    13.7406

          k =-0.1373-0.2377 0.2355     band energies (ev):

    -6.4967  -1.5015   3.4487   4.8263   7.1074   7.4652   8.4572  10.9381
    12.9598

          k = 0.2745 0.4755-0.0471     band energies (ev):

    -5.0829  -3.7007   3.9967   4.0208   5.5091   8.3364   9.0554   9.7179
    14.7976

          k = 0.1373 0.2377 0.0471     band energies (ev):

    -6.8994  -0.6186   4.0211   4.6933   5.9979   8.6961   9.1671  10.6361
    12.6788

          k =-0.2745 0.0000 0.3297     band energies (ev):

    -6.1655  -1.2669   2.3647   3.3941   4.8397   9.1441  10.8490  11.0699
    12.9735

          k = 0.1373 0.7132 0.0471     band energies (ev):

    -4.7134  -3.1521   1.4032   2.4108   5.5286   9.0257  11.4775  12.6065
    13.1574

          k = 0.0000 0.4755 0.1413     band energies (ev):

    -5.4575  -2.8326   2.2199   4.2807   5.3998   8.7645  10.1813  11.1402
    12.8319

          k = 0.5490 0.0000-0.2355     band energies (ev):

    -4.9884  -2.6036   1.5064   2.8878   3.6692   8.8462  12.0515  13.4698
    13.8456

          k = 0.0000 0.0000 0.4239     band energies (ev):

    -6.3818  -1.9169   4.9772   4.9772   5.8535   7.7841   7.7841   8.7441
    14.6586

          k = 0.4118 0.7132 0.1413     band energies (ev):

    -5.4705  -2.4768   1.5921   3.9212   5.2596   9.2518   9.2746  12.0264
    14.3711

     the Fermi energy is     7.1700 ev

     total energy              =     -25.49636723 Ry
     Harris-Foulkes estimate   =     -25.64573313 Ry
     estimated scf accuracy    <       0.00052245 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.22E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.7 secs

          k = 0.0000 0.0000 0.1413     band energies (ev):

    -7.5038   0.8403   4.7782   4.7782   5.7803   8.8600   9.6014   9.6014
    13.8266

          k =-0.1373-0.2377 0.2355     band energies (ev):

    -6.5582  -1.5852   3.4386   4.7589   7.0984   7.4196   8.4504  10.8960
    13.0426

          k = 0.2745 0.4755-0.0471     band energies (ev):

    -5.1571  -3.7662   3.9476   4.0137   5.5059   8.3094   9.0475   9.7090
    14.8907

          k = 0.1373 0.2377 0.0471     band energies (ev):

    -6.9552  -0.7217   3.9722   4.6669   5.9639   8.6750   9.1546  10.5982
    12.7710

          k =-0.2745 0.0000 0.3297     band energies (ev):

    -6.2341  -1.3570   2.3589   3.3597   4.8487   9.1558  10.7854  11.0157
    13.0160

          k = 0.1373 0.7132 0.0471     band energies (ev):

    -4.7992  -3.2335   1.4202   2.4216   5.4980   8.9917  11.5000  12.5436
    13.1637

          k = 0.0000 0.4755 0.1413     band energies (ev):

    -5.5241  -2.9204   2.2141   4.2867   5.3581   8.7665  10.1303  11.1145
    12.8946

          k = 0.5490 0.0000-0.2355     band energies (ev):

    -5.0691  -2.6951   1.5319   2.8589   3.6730   8.8989  11.9860  13.4749
    13.7563

          k = 0.0000 0.0000 0.4239     band energies (ev):

    -6.4550  -1.9589   4.9130   4.9130   5.8239   7.7797   7.7797   8.7239
    14.7676

          k = 0.4118 0.7132 0.1413     band energies (ev):

    -5.5572  -2.5333   1.6006   3.8813   5.2680   9.1905   9.2373  11.9626
    14.4666

     the Fermi energy is     7.1610 ev

     total energy              =     -25.49696036 Ry
     Harris-Foulkes estimate   =     -25.49706357 Ry
     estimated scf accuracy    <       0.00024087 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.7 secs

          k = 0.0000 0.0000 0.1413     band energies (ev):

    -7.4824   0.8595   4.8016   4.8016   5.7957   8.8799   9.6193   9.6193
    13.8276

          k =-0.1373-0.2377 0.2355     band energies (ev):

    -6.5355  -1.5648   3.4516   4.7852   7.1182   7.4288   8.4582  10.9146
    13.0485

          k = 0.2745 0.4755-0.0471     band energies (ev):

    -5.1327  -3.7458   3.9709   4.0240   5.5174   8.3255   9.0553   9.7193
    14.8933

          k = 0.1373 0.2377 0.0471     band energies (ev):

    -6.9339  -0.6971   3.9939   4.6805   5.9757   8.6877   9.1756  10.6133
    12.7734

          k =-0.2745 0.0000 0.3297     band energies (ev):

    -6.2100  -1.3376   2.3755   3.3790   4.8534   9.1744  10.8067  11.0350
    13.0187

          k = 0.1373 0.7132 0.0471     band energies (ev):

    -4.7729  -3.2112   1.4321   2.4306   5.5097   9.0090  11.5153  12.5644
    13.1727

          k = 0.0000 0.4755 0.1413     band energies (ev):

    -5.5014  -2.8963   2.2319   4.2922   5.3725   8.7763  10.1508  11.1322
    12.9004

          k = 0.5490 0.0000-0.2355     band energies (ev):

    -5.0447  -2.6686   1.5361   2.8778   3.6807   8.9126  12.0036  13.4834
    13.7770

          k = 0.0000 0.0000 0.4239     band energies (ev):

    -6.4289  -1.9500   4.9373   4.9373   5.8499   7.7915   7.7915   8.7278
    14.7741

          k = 0.4118 0.7132 0.1413     band energies (ev):

    -5.5286  -2.5212   1.6149   3.9023   5.2773   9.2116   9.2518  11.9841
    14.4693

     the Fermi energy is     7.1809 ev

     total energy              =     -25.49695895 Ry
     Harris-Foulkes estimate   =     -25.49697471 Ry
     estimated scf accuracy    <       0.00003557 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.56E-07,  avg # of iterations =  1.3

     total cpu time spent up to now is        2.8 secs

          k = 0.0000 0.0000 0.1413     band energies (ev):

    -7.4725   0.8718   4.8121   4.8121   5.8038   8.8884   9.6278   9.6278
    13.8290

          k =-0.1373-0.2377 0.2355     band energies (ev):

    -6.5252  -1.5536   3.4585   4.7960   7.1261   7.4370   8.4646  10.9238
    13.0511

          k = 0.2745 0.4755-0.0471     band energies (ev):

    -5.1216  -3.7354   3.9806   4.0305   5.5242   8.3336   9.0617   9.7262
    14.8951

          k = 0.1373 0.2377 0.0471     band energies (ev):

    -6.9239  -0.6847   4.0034   4.6883   5.9835   8.6954   9.1835  10.6219
    12.7751

          k =-0.2745 0.0000 0.3297     band energies (ev):

    -6.1992  -1.3262   2.3825   3.3876   4.8589   9.1810  10.8170  11.0449
    13.0228

          k = 0.1373 0.7132 0.0471     band energies (ev):

    -4.7611  -3.2000   1.4379   2.4363   5.5174   9.0175  11.5215  12.5747
    13.1789

          k = 0.0000 0.4755 0.1413     band energies (ev):

    -5.4909  -2.8846   2.2393   4.2977   5.3810   8.7826  10.1606  11.1405
    12.9039

          k = 0.5490 0.0000-0.2355     band energies (ev):

    -5.0333  -2.6565   1.5407   2.8861   3.6866   8.9171  12.0138  13.4898
    13.7885

          k = 0.0000 0.0000 0.4239     band energies (ev):

    -6.4177  -1.9418   4.9477   4.9477   5.8588   7.7983   7.7983   8.7347
    14.7766

          k = 0.4118 0.7132 0.1413     band energies (ev):

    -5.5166  -2.5120   1.6210   3.9113   5.2833   9.2216   9.2603  11.9944
    14.4715

     the Fermi energy is     7.1888 ev

     total energy              =     -25.49696079 Ry
     Harris-Foulkes estimate   =     -25.49696220 Ry
     estimated scf accuracy    <       0.00000263 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.9 secs

          k = 0.0000 0.0000 0.1413     band energies (ev):

    -7.4685   0.8761   4.8163   4.8163   5.8069   8.8920   9.6312   9.6312
    13.8295

          k =-0.1373-0.2377 0.2355     band energies (ev):

    -6.5210  -1.5494   3.4611   4.8006   7.1295   7.4397   8.4667  10.9275
    13.0522

          k = 0.2745 0.4755-0.0471     band energies (ev):

    -5.1172  -3.7314   3.9847   4.0329   5.5267   8.3368   9.0638   9.7286
    14.8957

          k = 0.1373 0.2377 0.0471     band energies (ev):

    -6.9199  -0.6798   4.0073   4.6912   5.9863   8.6982   9.1870  10.6251
    12.7757

          k =-0.2745 0.0000 0.3297     band energies (ev):

    -6.1948  -1.3220   2.3854   3.3912   4.8605   9.1840  10.8212  11.0487
    13.0241

          k = 0.1373 0.7132 0.0471     band energies (ev):

    -4.7563  -3.1956   1.4402   2.4383   5.5202   9.0209  11.5242  12.5788
    13.1810

          k = 0.0000 0.4755 0.1413     band energies (ev):

    -5.4866  -2.8800   2.2425   4.2994   5.3841   8.7849  10.1645  11.1439
    12.9052

          k = 0.5490 0.0000-0.2355     band energies (ev):

    -5.0287  -2.6516   1.5422   2.8896   3.6886   8.9193  12.0175  13.4920
    13.7928

          k = 0.0000 0.0000 0.4239     band energies (ev):

    -6.4131  -1.9392   4.9521   4.9521   5.8629   7.8008   7.8008   8.7367
    14.7779

          k = 0.4118 0.7132 0.1413     band energies (ev):

    -5.5115  -2.5089   1.6236   3.9151   5.2855   9.2256   9.2634  11.9986
    14.4723

     the Fermi energy is     7.1922 ev

     total energy              =     -25.49696251 Ry
     Harris-Foulkes estimate   =     -25.49696257 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.83E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.9 secs

          k = 0.0000 0.0000 0.1413     band energies (ev):

    -7.4688   0.8758   4.8160   4.8160   5.8067   8.8918   9.6309   9.6309
    13.8295

          k =-0.1373-0.2377 0.2355     band energies (ev):

    -6.5213  -1.5497   3.4609   4.8002   7.1293   7.4395   8.4666  10.9272
    13.0522

          k = 0.2745 0.4755-0.0471     band energies (ev):

    -5.1175  -3.7317   3.9844   4.0327   5.5266   8.3366   9.0636   9.7285
    14.8957

          k = 0.1373 0.2377 0.0471     band energies (ev):

    -6.9201  -0.6802   4.0070   4.6910   5.9861   8.6981   9.1867  10.6249
    12.7757

          k =-0.2745 0.0000 0.3297     band energies (ev):

    -6.1951  -1.3223   2.3852   3.3909   4.8605   9.1838  10.8209  11.0484
    13.0240

          k = 0.1373 0.7132 0.0471     band energies (ev):

    -4.7566  -3.1960   1.4401   2.4382   5.5200   9.0206  11.5240  12.5785
    13.1809

          k = 0.0000 0.4755 0.1413     band energies (ev):

    -5.4869  -2.8804   2.2423   4.2993   5.3839   8.7847  10.1642  11.1436
    12.9051

          k = 0.5490 0.0000-0.2355     band energies (ev):

    -5.0291  -2.6519   1.5421   2.8893   3.6884   8.9192  12.0172  13.4919
    13.7925

          k = 0.0000 0.0000 0.4239     band energies (ev):

    -6.4134  -1.9393   4.9517   4.9517   5.8627   7.8006   7.8006   8.7366
    14.7778

          k = 0.4118 0.7132 0.1413     band energies (ev):

    -5.5119  -2.5091   1.6234   3.9148   5.2854   9.2253   9.2631  11.9983
    14.4723

     the Fermi energy is     7.1920 ev

     total energy              =     -25.49696244 Ry
     Harris-Foulkes estimate   =     -25.49696252 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1413 (   531 PWs)   bands (ev):

    -7.4695   0.8750   4.8152   4.8152   5.8062   8.8912   9.6303   9.6303
    13.8295

          k =-0.1373-0.2377 0.2355 (   522 PWs)   bands (ev):

    -6.5220  -1.5504   3.4605   4.7994   7.1287   7.4391   8.4662  10.9266
    13.0520

          k = 0.2745 0.4755-0.0471 (   520 PWs)   bands (ev):

    -5.1183  -3.7324   3.9837   4.0324   5.5262   8.3361   9.0633   9.7281
    14.8956

          k = 0.1373 0.2377 0.0471 (   525 PWs)   bands (ev):

    -6.9208  -0.6810   4.0063   4.6905   5.9857   8.6976   9.1861  10.6243
    12.7756

          k =-0.2745 0.0000 0.3297 (   519 PWs)   bands (ev):

    -6.1959  -1.3231   2.3847   3.3903   4.8602   9.1833  10.8202  11.0477
    13.0239

          k = 0.1373 0.7132 0.0471 (   510 PWs)   bands (ev):

    -4.7575  -3.1967   1.4397   2.4379   5.5196   9.0200  11.5236  12.5778
    13.1806

          k = 0.0000 0.4755 0.1413 (   521 PWs)   bands (ev):

    -5.4877  -2.8812   2.2417   4.2991   5.3834   8.7844  10.1635  11.1430
    12.9049

          k = 0.5490 0.0000-0.2355 (   510 PWs)   bands (ev):

    -5.0299  -2.6528   1.5419   2.8887   3.6882   8.9188  12.0165  13.4916
    13.7918

          k = 0.0000 0.0000 0.4239 (   522 PWs)   bands (ev):

    -6.4142  -1.9398   4.9510   4.9510   5.8619   7.8002   7.8002   8.7364
    14.7778

          k = 0.4118 0.7132 0.1413 (   520 PWs)   bands (ev):

    -5.5128  -2.5096   1.6230   3.9141   5.2851   9.2247   9.2626  11.9975
    14.4722

     the Fermi energy is     7.1914 ev

!    total energy              =     -25.49696246 Ry
     Harris-Foulkes estimate   =     -25.49696246 Ry
     estimated scf accuracy    <          3.5E-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   -0.00452773
     atom    2 type  1   force =     0.00000000   -0.00000000    0.00452773

     Total force =     0.006403     Total SCF correction =     0.000004


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -35.67
  -0.00029487   0.00000000   0.00000000        -43.38      0.00      0.00
   0.00000000  -0.00029487  -0.00000000          0.00    -43.38     -0.00
   0.00000000  -0.00000000  -0.00013760          0.00     -0.00    -20.24


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

  new lattice vectors (alat unit) :
   0.605259468  -0.000000000   0.909941290
  -0.302629542   0.524170026   0.909941306
  -0.302629542  -0.524170026   0.909941306
  new unit-cell volume =    298.3767 (a.u.)^3
  new positions in cryst coord
As       0.275518788   0.275518781   0.275518781
As      -0.275518788  -0.275518781  -0.275518781
  new positions in cart coord (alat unit)
As       0.000000110   0.000000000   0.752117762
As      -0.000000110   0.000000000  -0.752117762

     Ekin =     0.03615072 Ry    T = 1157.5 K  Etot =   -25.46081173
     new unit-cell volume =    298.37667 a.u.^3 (    44.21486 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.605259468  -0.000000000   0.909941290
  -0.302629542   0.524170026   0.909941306
  -0.302629542  -0.524170026   0.909941306

ATOMIC_POSITIONS (crystal)
As       0.275518788   0.275518781   0.275518781
As      -0.275518788  -0.275518781  -0.275518781



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.21742, renormalised to   10.00000

     total cpu time spent up to now is        3.1 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 =  4.2

     total cpu time spent up to now is        3.2 secs

          k = 0.0000 0.0000 0.1374     band energies (ev):

    -7.5981   0.5050   4.7064   4.7064   5.4397   8.5642   9.3389   9.3389
    13.6322

          k =-0.1377-0.2385 0.2290     band energies (ev):

    -6.6696  -1.7393   3.1179   4.5992   6.9330   7.1178   8.2858  10.5322
    12.7696

          k = 0.2754 0.4769-0.0458     band energies (ev):

    -5.2576  -3.8800   3.6572   3.7993   5.2877   7.9862   8.8065   9.1700
    14.2506

          k = 0.1377 0.2385 0.0458     band energies (ev):

    -7.0385  -0.8960   3.8798   4.3303   5.6021   8.3204   8.8709  10.2605
    12.4055

          k =-0.2754 0.0000 0.3205     band energies (ev):

    -6.3720  -1.5819   2.1636   3.3149   4.6428   8.9545  10.5575  10.7751
    12.7590

          k = 0.1377 0.7154 0.0458     band energies (ev):

    -4.9515  -3.3503   1.2893   2.1846   5.2229   8.8122  11.2457  12.1660
    12.7518

          k = 0.0000 0.4769 0.1374     band energies (ev):

    -5.6179  -3.0497   2.0427   4.0544   4.9605   8.3955   9.8390  10.8232
    12.5535

          k = 0.5507 0.0000-0.2290     band energies (ev):

    -5.1925  -2.8731   1.3439   2.8010   3.4148   8.5824  11.6155  13.1091
    13.3033

          k = 0.0000 0.0000 0.4121     band energies (ev):

    -6.6336  -2.2092   4.8456   4.8456   5.7571   7.6677   7.6677   8.5227
    14.3302

          k = 0.4130 0.7154 0.1374     band energies (ev):

    -5.7557  -2.7038   1.4727   3.7991   5.1354   9.0067   9.0893  11.7213
    14.0558

     the Fermi energy is     6.9955 ev

     total energy              =     -25.49530736 Ry
     Harris-Foulkes estimate   =     -25.61150725 Ry
     estimated scf accuracy    <       0.00014094 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.3 secs

          k = 0.0000 0.0000 0.1374     band energies (ev):

    -7.6462   0.4421   4.6473   4.6473   5.4177   8.5247   9.3134   9.3134
    13.7077

          k =-0.1377-0.2385 0.2290     band energies (ev):

    -6.7245  -1.7981   3.1149   4.5341   6.9106   7.1054   8.2954  10.5015
    12.8294

          k = 0.2754 0.4769-0.0458     band energies (ev):

    -5.3235  -3.9306   3.6618   3.7494   5.2894   7.9661   8.8185   9.1809
    14.3365

          k = 0.1377 0.2385 0.0458     band energies (ev):

    -7.0873  -0.9748   3.8337   4.3167   5.5878   8.3220   8.8429  10.2391
    12.4855

          k =-0.2754 0.0000 0.3205     band energies (ev):

    -6.4336  -1.6388   2.1521   3.2814   4.6676   8.9480  10.5027  10.7325
    12.8100

          k = 0.1377 0.7154 0.0458     band energies (ev):

    -5.0267  -3.4135   1.3010   2.2014   5.2123   8.7865  11.2416  12.1204
    12.7815

          k = 0.0000 0.4769 0.1374     band energies (ev):

    -5.6754  -3.1209   2.0290   4.0759   4.9390   8.4118   9.8014  10.7913
    12.6097

          k = 0.5507 0.0000-0.2290     band energies (ev):

    -5.2610  -2.9508   1.3799   2.7714   3.4303   8.6077  11.5758  13.1188
    13.2608

          k = 0.0000 0.0000 0.4121     band energies (ev):

    -6.7024  -2.2164   4.7853   4.7853   5.7089   7.6673   7.6673   8.5296
    14.4088

          k = 0.4130 0.7154 0.1374     band energies (ev):

    -5.8364  -2.7276   1.4734   3.7589   5.1484   8.9560   9.0677  11.6666
    14.1344

     the Fermi energy is     6.9732 ev

     total energy              =     -25.49570743 Ry
     Harris-Foulkes estimate   =     -25.49578663 Ry
     estimated scf accuracy    <       0.00023062 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.4 secs

          k = 0.0000 0.0000 0.1374     band energies (ev):

    -7.6310   0.4537   4.6641   4.6641   5.4273   8.5396   9.3258   9.3258
    13.7083

          k =-0.1377-0.2385 0.2290     band energies (ev):

    -6.7084  -1.7847   3.1237   4.5530   6.9251   7.1102   8.3000  10.5135
    12.8345

          k = 0.2754 0.4769-0.0458     band energies (ev):

    -5.3061  -3.9166   3.6684   3.7663   5.2968   7.9772   8.8226   9.1864
    14.3372

          k = 0.1377 0.2385 0.0458     band energies (ev):

    -7.0721  -0.9583   3.8493   4.3256   5.5952   8.3291   8.8585  10.2488
    12.4869

          k =-0.2754 0.0000 0.3205     band energies (ev):

    -6.4165  -1.6267   2.1641   3.2954   4.6696   8.9618  10.5175  10.7457
    12.8109

          k = 0.1377 0.7154 0.0458     band energies (ev):

    -5.0081  -3.3983   1.3094   2.2072   5.2195   8.7979  11.2534  12.1345
    12.7860

          k = 0.0000 0.4769 0.1374     band energies (ev):

    -5.6594  -3.1043   2.0418   4.0789   4.9482   8.4171   9.8144  10.8046
    12.6139

          k = 0.5507 0.0000-0.2290     band energies (ev):

    -5.2439  -2.9324   1.3819   2.7851   3.4346   8.6184  11.5870  13.1255
    13.2710

          k = 0.0000 0.0000 0.4121     band energies (ev):

    -6.6837  -2.2121   4.8029   4.8029   5.7282   7.6753   7.6753   8.5310
    14.4131

          k = 0.4130 0.7154 0.1374     band energies (ev):

    -5.8161  -2.7206   1.4839   3.7742   5.1541   8.9706   9.0771  11.6818
    14.1357

     the Fermi energy is     6.9876 ev

     total energy              =     -25.49568509 Ry
     Harris-Foulkes estimate   =     -25.49571515 Ry
     estimated scf accuracy    <       0.00006854 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.85E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.4 secs

          k = 0.0000 0.0000 0.1374     band energies (ev):

    -7.6185   0.4659   4.6776   4.6776   5.4362   8.5511   9.3362   9.3362
    13.7095

          k =-0.1377-0.2385 0.2290     band energies (ev):

    -6.6953  -1.7723   3.1316   4.5675   6.9360   7.1172   8.3059  10.5240
    12.8384

          k = 0.2754 0.4769-0.0458     band energies (ev):

    -5.2921  -3.9044   3.6751   3.7794   5.3040   7.9868   8.8283   9.1926
    14.3384

          k = 0.1377 0.2385 0.0458     band energies (ev):

    -7.0597  -0.9438   3.8618   4.3340   5.6031   8.3363   8.8698  10.2581
    12.4885

          k =-0.2754 0.0000 0.3205     band energies (ev):

    -6.4027  -1.6147   2.1734   3.3066   4.6738   8.9716  10.5300  10.7572
    12.8138

          k = 0.1377 0.7154 0.0458     band energies (ev):

    -4.9932  -3.3850   1.3165   2.2132   5.2273   8.8078  11.2627  12.1464
    12.7911

          k = 0.0000 0.4769 0.1374     band energies (ev):

    -5.6462  -3.0901   2.0517   4.0836   4.9571   8.4229   9.8256  10.8155
    12.6176

          k = 0.5507 0.0000-0.2290     band energies (ev):

    -5.2297  -2.9173   1.3857   2.7960   3.4400   8.6256  11.5978  13.1325
    13.2814

          k = 0.0000 0.0000 0.4121     band energies (ev):

    -6.6690  -2.2053   4.8168   4.8168   5.7417   7.6828   7.6828   8.5362
    14.4160

          k = 0.4130 0.7154 0.1374     band energies (ev):

    -5.8002  -2.7121   1.4921   3.7862   5.1603   8.9828   9.0862  11.6946
    14.1374

     the Fermi energy is     6.9984 ev

     total energy              =     -25.49568478 Ry
     Harris-Foulkes estimate   =     -25.49568972 Ry
     estimated scf accuracy    <       0.00000837 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.37E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.5 secs

          k = 0.0000 0.0000 0.1374     band energies (ev):

    -7.6111   0.4730   4.6856   4.6856   5.4415   8.5579   9.3423   9.3423
    13.7102

          k =-0.1377-0.2385 0.2290     band energies (ev):

    -6.6875  -1.7650   3.1363   4.5762   6.9424   7.1213   8.3092  10.5301
    12.8408

          k = 0.2754 0.4769-0.0458     band energies (ev):

    -5.2837  -3.8972   3.6791   3.7872   5.3083   7.9925   8.8315   9.1963
    14.3390

          k = 0.1377 0.2385 0.0458     band energies (ev):

    -7.0523  -0.9352   3.8692   4.3390   5.6077   8.3406   8.8766  10.2636
    12.4894

          k =-0.2754 0.0000 0.3205     band energies (ev):

    -6.3945  -1.6077   2.1790   3.3133   4.6763   8.9774  10.5375  10.7641
    12.8154

          k = 0.1377 0.7154 0.0458     band energies (ev):

    -4.9843  -3.3772   1.3207   2.2166   5.2318   8.8136  11.2682  12.1535
    12.7941

          k = 0.0000 0.4769 0.1374     band energies (ev):

    -5.6384  -3.0817   2.0576   4.0864   4.9624   8.4263   9.8322  10.8220
    12.6199

          k = 0.5507 0.0000-0.2290     band energies (ev):

    -5.2213  -2.9084   1.3879   2.8025   3.4431   8.6300  11.6041  13.1365
    13.2876

          k = 0.0000 0.0000 0.4121     band energies (ev):

    -6.6603  -2.2014   4.8250   4.8250   5.7498   7.6872   7.6872   8.5391
    14.4179

          k = 0.4130 0.7154 0.1374     band energies (ev):

    -5.7908  -2.7072   1.4970   3.7933   5.1639   8.9900   9.0915  11.7022
    14.1385

     the Fermi energy is     7.0048 ev

     total energy              =     -25.49568754 Ry
     Harris-Foulkes estimate   =     -25.49568767 Ry
     estimated scf accuracy    <       0.00000043 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.29E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.5 secs

          k = 0.0000 0.0000 0.1374     band energies (ev):

    -7.6117   0.4725   4.6849   4.6849   5.4411   8.5574   9.3418   9.3418
    13.7102

          k =-0.1377-0.2385 0.2290     band energies (ev):

    -6.6881  -1.7655   3.1359   4.5755   6.9419   7.1210   8.3090  10.5297
    12.8406

          k = 0.2754 0.4769-0.0458     band energies (ev):

    -5.2844  -3.8978   3.6788   3.7866   5.3080   7.9920   8.8313   9.1960
    14.3390

          k = 0.1377 0.2385 0.0458     band energies (ev):

    -7.0529  -0.9359   3.8686   4.3386   5.6074   8.3403   8.8760  10.2631
    12.4893

          k =-0.2754 0.0000 0.3205     band energies (ev):

    -6.3952  -1.6082   2.1786   3.3127   4.6762   8.9770  10.5369  10.7635
    12.8154

          k = 0.1377 0.7154 0.0458     band energies (ev):

    -4.9850  -3.3778   1.3204   2.2164   5.2315   8.8132  11.2677  12.1530
    12.7939

          k = 0.0000 0.4769 0.1374     band energies (ev):

    -5.6390  -3.0824   2.0571   4.0862   4.9620   8.4261   9.8317  10.8215
    12.6198

          k = 0.5507 0.0000-0.2290     band energies (ev):

    -5.2220  -2.9091   1.3878   2.8020   3.4429   8.6296  11.6036  13.1362
    13.2871

          k = 0.0000 0.0000 0.4121     band energies (ev):

    -6.6610  -2.2016   4.8244   4.8244   5.7491   7.6869   7.6869   8.5389
    14.4178

          k = 0.4130 0.7154 0.1374     band energies (ev):

    -5.7916  -2.7075   1.4967   3.7927   5.1636   8.9895   9.0911  11.7016
    14.1385

     the Fermi energy is     7.0043 ev

     total energy              =     -25.49568746 Ry
     Harris-Foulkes estimate   =     -25.49568755 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1374 (   531 PWs)   bands (ev):

    -7.6125   0.4718   4.6841   4.6841   5.4406   8.5567   9.3412   9.3412
    13.7101

          k =-0.1377-0.2385 0.2290 (   522 PWs)   bands (ev):

    -6.6890  -1.7663   3.1355   4.5745   6.9412   7.1207   8.3087  10.5290
    12.8404

          k = 0.2754 0.4769-0.0458 (   520 PWs)   bands (ev):

    -5.2853  -3.8985   3.6785   3.7857   5.3076   7.9915   8.8310   9.1957
    14.3390

          k = 0.1377 0.2385 0.0458 (   525 PWs)   bands (ev):

    -7.0536  -0.9368   3.8678   4.3382   5.6070   8.3399   8.8753  10.2625
    12.4893

          k =-0.2754 0.0000 0.3205 (   519 PWs)   bands (ev):

    -6.3961  -1.6089   2.1780   3.3120   4.6760   8.9763  10.5361  10.7628
    12.8153

          k = 0.1377 0.7154 0.0458 (   510 PWs)   bands (ev):

    -4.9860  -3.3787   1.3200   2.2161   5.2311   8.8126  11.2671  12.1522
    12.7936

          k = 0.0000 0.4769 0.1374 (   521 PWs)   bands (ev):

    -5.6398  -3.0833   2.0565   4.0860   4.9615   8.4258   9.8310  10.8208
    12.6196

          k = 0.5507 0.0000-0.2290 (   510 PWs)   bands (ev):

    -5.2229  -2.9101   1.3876   2.8013   3.4427   8.6291  11.6029  13.1358
    13.2865

          k = 0.0000 0.0000 0.4121 (   522 PWs)   bands (ev):

    -6.6619  -2.2020   4.8234   4.8234   5.7482   7.6864   7.6864   8.5388
    14.4177

          k = 0.4130 0.7154 0.1374 (   520 PWs)   bands (ev):

    -5.7926  -2.7079   1.4961   3.7920   5.1633   8.9887   9.0906  11.7007
    14.1384

     the Fermi energy is     7.0036 ev

!    total energy              =     -25.49568749 Ry
     Harris-Foulkes estimate   =     -25.49568749 Ry
     estimated scf accuracy    <          8.1E-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   -0.00034665
     atom    2 type  1   force =     0.00000000   -0.00000000    0.00034665

     Total force =     0.000490     Total SCF correction =     0.000029


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -43.98
  -0.00030370   0.00000000   0.00000000        -44.68      0.00      0.00
   0.00000000  -0.00030370  -0.00000000          0.00    -44.68     -0.00
   0.00000000  -0.00000000  -0.00028951          0.00     -0.00    -42.59


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

  new lattice vectors (alat unit) :
   0.601789355  -0.000000000   0.889265106
  -0.300894484   0.521164820   0.889265115
  -0.300894484  -0.521164820   0.889265115
  new unit-cell volume =    288.2628 (a.u.)^3
  new positions in cryst coord
As       0.275471859   0.275471852   0.275471852
As      -0.275471859  -0.275471852  -0.275471852
  new positions in cart coord (alat unit)
As       0.000000111   0.000000000   0.734902528
As      -0.000000111   0.000000000  -0.734902528

     Ekin =     0.00968100 Ry    T =  994.0 K  Etot =   -25.48600649
     new unit-cell volume =    288.26277 a.u.^3 (    42.71613 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.601789355  -0.000000000   0.889265106
  -0.300894484   0.521164820   0.889265115
  -0.300894484  -0.521164820   0.889265115

ATOMIC_POSITIONS (crystal)
As       0.275471859   0.275471852   0.275471852
As      -0.275471859  -0.275471852  -0.275471852



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.64916, renormalised to   10.00000

     total cpu time spent up to now is        3.7 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 =  4.2

     total cpu time spent up to now is        3.8 secs

          k = 0.0000-0.0000 0.1406     band energies (ev):

    -7.4664   0.9969   4.9394   4.9394   5.9258   9.0347   9.8064   9.8064
    14.1811

          k =-0.1385-0.2398 0.2343     band energies (ev):

    -6.5164  -1.4382   3.5249   4.8673   7.3620   7.6238   8.7209  11.0995
    13.3474

          k = 0.2770 0.4797-0.0469     band energies (ev):

    -5.0889  -3.6600   4.0626   4.1159   5.7270   8.5089   9.2929   9.8512
    15.0957

          k = 0.1385 0.2398 0.0469     band energies (ev):

    -6.9024  -0.5747   4.1203   4.7839   6.0827   8.8916   9.3408  10.8020
    13.0682

          k =-0.2770 0.0000 0.3280     band energies (ev):

    -6.2031  -1.2224   2.4729   3.5319   5.0668   9.3979  11.0475  11.2503
    13.3646

          k = 0.1385 0.7195 0.0469     band energies (ev):

    -4.7525  -3.1172   1.5690   2.5531   5.6568   9.2594  11.7663  12.7480
    13.4091

          k = 0.0000 0.4797 0.1406     band energies (ev):

    -5.4534  -2.8119   2.3285   4.4762   5.4412   8.9762  10.3658  11.3361
    13.1703

          k = 0.5539 0.0000-0.2343     band energies (ev):

    -5.0057  -2.6149   1.7093   3.0194   3.8270   9.0975  12.1906  13.7704
    13.9743

          k = 0.0000 0.0000 0.4217     band energies (ev):

    -6.4559  -1.8262   5.0741   5.0741   6.1146   8.0448   8.0448   9.0358
    15.0768

          k = 0.4154 0.7195 0.1406     band energies (ev):

    -5.5587  -2.3817   1.7422   4.0373   5.5313   9.4545   9.4974  12.2126
    14.7689

     the Fermi energy is     7.4247 ev

     total energy              =     -25.49684745 Ry
     Harris-Foulkes estimate   =     -25.30507535 Ry
     estimated scf accuracy    <       0.00061972 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.20E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.9 secs

          k = 0.0000-0.0000 0.1406     band energies (ev):

    -7.3854   1.0994   5.0426   5.0426   5.9643   9.0982   9.8522   9.8522
    14.0558

          k =-0.1385-0.2398 0.2343     band energies (ev):

    -6.4238  -1.3416   3.5314   4.9835   7.3999   7.6430   8.7028  11.1559
    13.2480

          k = 0.2770 0.4797-0.0469     band energies (ev):

    -4.9786  -3.5760   4.1075   4.1519   5.7229   8.5434   9.2720   9.8379
    14.9606

          k = 0.1385 0.2398 0.0469     band energies (ev):

    -6.8205  -0.4432   4.2019   4.8065   6.1039   8.8974   9.3899  10.8397
    12.9398

          k =-0.2770 0.0000 0.3280     band energies (ev):

    -6.0986  -1.1282   2.4950   3.5912   5.0215   9.4099  11.1403  11.3234
    13.2801

          k = 0.1385 0.7195 0.0469     band energies (ev):

    -4.6246  -3.0122   1.5523   2.5250   5.6736   9.3049  11.7631  12.8286
    13.3752

          k = 0.0000 0.4797 0.1406     band energies (ev):

    -5.3571  -2.6929   2.3578   4.4353   5.4790   8.9535  10.4355  11.3835
    13.0830

          k = 0.5539 0.0000-0.2343     band energies (ev):

    -4.8903  -2.4826   1.6466   3.0724   3.7996   9.0576  12.2597  13.7428
    14.0672

          k = 0.0000 0.0000 0.4217     band energies (ev):

    -6.3383  -1.8197   5.1793   5.1793   6.1982   8.0458   8.0458   9.0119
    14.9542

          k = 0.4154 0.7195 0.1406     band energies (ev):

    -5.4194  -2.3472   1.7426   4.1085   5.5081   9.5343   9.5393  12.3032
    14.6418

     the Fermi energy is     7.4625 ev

     total energy              =     -25.49795324 Ry
     Harris-Foulkes estimate   =     -25.49818001 Ry
     estimated scf accuracy    <       0.00056690 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.67E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.0 secs

          k = 0.0000-0.0000 0.1406     band energies (ev):

    -7.4120   1.0810   5.0126   5.0126   5.9469   9.0717   9.8303   9.8303
    14.0557

          k =-0.1385-0.2398 0.2343     band energies (ev):

    -6.4522  -1.3642   3.5164   4.9488   7.3744   7.6360   8.6970  11.1343
    13.2393

          k = 0.2770 0.4797-0.0469     band energies (ev):

    -5.0092  -3.5999   4.0971   4.1213   5.7108   8.5243   9.2665   9.8287
    14.9589

          k = 0.1385 0.2398 0.0469     band energies (ev):

    -6.8469  -0.4720   4.1740   4.7920   6.0923   8.8853   9.3612  10.8237
    12.9373

          k =-0.2770 0.0000 0.3280     band energies (ev):

    -6.1289  -1.1481   2.4729   3.5666   5.0204   9.3855  11.1136  11.3005
    13.2800

          k = 0.1385 0.7195 0.0469     band energies (ev):

    -4.6578  -3.0384   1.5380   2.5157   5.6622   9.2848  11.7434  12.8040
    13.3662

          k = 0.0000 0.4797 0.1406     band energies (ev):

    -5.3851  -2.7221   2.3345   4.4325   5.4634   8.9448  10.4119  11.3604
    13.0761

          k = 0.5539 0.0000-0.2343     band energies (ev):

    -4.9205  -2.5158   1.6454   3.0483   3.7931   9.0387  12.2409  13.7362
    14.0443

          k = 0.0000 0.0000 0.4217     band energies (ev):

    -6.3718  -1.8244   5.1476   5.1476   6.1614   8.0328   8.0328   9.0139
    14.9456

          k = 0.4154 0.7195 0.1406     band energies (ev):

    -5.4566  -2.3564   1.7237   4.0814   5.4991   9.5136   9.5186  12.2765
    14.6402

     the Fermi energy is     7.4371 ev

     total energy              =     -25.49793986 Ry
     Harris-Foulkes estimate   =     -25.49798289 Ry
     estimated scf accuracy    <       0.00011450 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.0 secs

          k = 0.0000-0.0000 0.1406     band energies (ev):

    -7.4247   1.0685   4.9987   4.9988   5.9373   9.0600   9.8197   9.8197
    14.0545

          k =-0.1385-0.2398 0.2343     band energies (ev):

    -6.4655  -1.3770   3.5083   4.9338   7.3637   7.6283   8.6910  11.1233
    13.2356

          k = 0.2770 0.4797-0.0469     band energies (ev):

    -5.0235  -3.6123   4.0902   4.1079   5.7034   8.5146   9.2607   9.8220
    14.9574

          k = 0.1385 0.2398 0.0469     band energies (ev):

    -6.8596  -0.4870   4.1613   4.7834   6.0841   8.8774   9.3498  10.8141
    12.9354

          k =-0.2770 0.0000 0.3280     band energies (ev):

    -6.1430  -1.1604   2.4632   3.5551   5.0161   9.3759  11.1004  11.2886
    13.2769

          k = 0.1385 0.7195 0.0469     band energies (ev):

    -4.6732  -3.0520   1.5308   2.5097   5.6541   9.2745  11.7350  12.7916
    13.3598

          k = 0.0000 0.4797 0.1406     band energies (ev):

    -5.3985  -2.7366   2.3244   4.4278   5.4540   8.9386  10.4001  11.3496
    13.0721

          k = 0.5539 0.0000-0.2343     band energies (ev):

    -4.9350  -2.5313   1.6417   3.0371   3.7875   9.0318  12.2297  13.7303
    14.0313

          k = 0.0000 0.0000 0.4217     band energies (ev):

    -6.3868  -1.8314   5.1334   5.1334   6.1474   8.0253   8.0253   9.0090
    14.9427

          k = 0.4154 0.7195 0.1406     band energies (ev):

    -5.4729  -2.3650   1.7153   4.0691   5.4929   9.5010   9.5092  12.2635
    14.6385

     the Fermi energy is     7.4264 ev

     total energy              =     -25.49793038 Ry
     Harris-Foulkes estimate   =     -25.49794575 Ry
     estimated scf accuracy    <       0.00002620 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.62E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.1 secs

          k = 0.0000-0.0000 0.1406     band energies (ev):

    -7.4369   1.0565   4.9853   4.9853   5.9282   9.0488   9.8095   9.8095
    14.0535

          k =-0.1385-0.2398 0.2343     band energies (ev):

    -6.4784  -1.3892   3.5005   4.9191   7.3533   7.6213   8.6855  11.1128
    13.2320

          k = 0.2770 0.4797-0.0469     band energies (ev):

    -5.0374  -3.6243   4.0836   4.0948   5.6964   8.5052   9.2553   9.8157
    14.9561

          k = 0.1385 0.2398 0.0469     band energies (ev):

    -6.8718  -0.5015   4.1489   4.7752   6.0764   8.8700   9.3387  10.8050
    12.9337

          k =-0.2770 0.0000 0.3280     band energies (ev):

    -6.1566  -1.1723   2.4539   3.5440   5.0123   9.3666  11.0878  11.2772
    13.2740

          k = 0.1385 0.7195 0.0469     band energies (ev):

    -4.6881  -3.0651   1.5239   2.5040   5.6465   9.2646  11.7268  12.7797
    13.3539

          k = 0.0000 0.4797 0.1406     band energies (ev):

    -5.4115  -2.7506   2.3146   4.4234   5.4451   8.9327  10.3887  11.3392
    13.0683

          k = 0.5539 0.0000-0.2343     band energies (ev):

    -4.9490  -2.5464   1.6383   3.0263   3.7823   9.0250  12.2189  13.7248
    14.0189

          k = 0.0000 0.0000 0.4217     band energies (ev):

    -6.4014  -1.8378   5.1195   5.1195   6.1338   8.0181   8.0181   9.0047
    14.9397

          k = 0.4154 0.7195 0.1406     band energies (ev):

    -5.4887  -2.3731   1.7072   4.0572   5.4870   9.4888   9.5002  12.2510
    14.6369

     the Fermi energy is     7.4159 ev

     total energy              =     -25.49793823 Ry
     Harris-Foulkes estimate   =     -25.49793843 Ry
     estimated scf accuracy    <       0.00000095 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.51E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.1 secs

          k = 0.0000-0.0000 0.1406     band energies (ev):

    -7.4364   1.0570   4.9859   4.9859   5.9285   9.0492   9.8100   9.8100
    14.0535

          k =-0.1385-0.2398 0.2343     band energies (ev):

    -6.4779  -1.3887   3.5008   4.9197   7.3537   7.6215   8.6857  11.1132
    13.2321

          k = 0.2770 0.4797-0.0469     band energies (ev):

    -5.0368  -3.6238   4.0839   4.0954   5.6966   8.5055   9.2555   9.8159
    14.9561

          k = 0.1385 0.2398 0.0469     band energies (ev):

    -6.8713  -0.5009   4.1494   4.7755   6.0766   8.8703   9.3391  10.8054
    12.9337

          k =-0.2770 0.0000 0.3280     band energies (ev):

    -6.1561  -1.1718   2.4543   3.5445   5.0124   9.3670  11.0883  11.2777
    13.2741

          k = 0.1385 0.7195 0.0469     band energies (ev):

    -4.6875  -3.0646   1.5242   2.5042   5.6468   9.2650  11.7271  12.7802
    13.3541

          k = 0.0000 0.4797 0.1406     band energies (ev):

    -5.4110  -2.7500   2.3150   4.4236   5.4454   8.9329  10.3892  11.3396
    13.0684

          k = 0.5539 0.0000-0.2343     band energies (ev):

    -4.9485  -2.5458   1.6384   3.0268   3.7824   9.0253  12.2194  13.7250
    14.0194

          k = 0.0000 0.0000 0.4217     band energies (ev):

    -6.4008  -1.8375   5.1201   5.1201   6.1343   8.0184   8.0184   9.0047
    14.9397

          k = 0.4154 0.7195 0.1406     band energies (ev):

    -5.4881  -2.3728   1.7075   4.0577   5.4872   9.4893   9.5006  12.2515
    14.6369

     the Fermi energy is     7.4164 ev

     total energy              =     -25.49793797 Ry
     Harris-Foulkes estimate   =     -25.49793825 Ry
     estimated scf accuracy    <       0.00000050 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.98E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.2 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1406 (   531 PWs)   bands (ev):

    -7.4350   1.0583   4.9875   4.9875   5.9294   9.0505   9.8112   9.8112
    14.0536

          k =-0.1385-0.2398 0.2343 (   522 PWs)   bands (ev):

    -6.4764  -1.3873   3.5017   4.9215   7.3549   7.6221   8.6863  11.1145
    13.2324

          k = 0.2770 0.4797-0.0469 (   520 PWs)   bands (ev):

    -5.0352  -3.6224   4.0845   4.0969   5.6973   8.5065   9.2561   9.8166
    14.9562

          k = 0.1385 0.2398 0.0469 (   525 PWs)   bands (ev):

    -6.8699  -0.4992   4.1509   4.7763   6.0774   8.8711   9.3404  10.8065
    12.9339

          k =-0.2770 0.0000 0.3280 (   519 PWs)   bands (ev):

    -6.1544  -1.1704   2.4553   3.5458   5.0126   9.3681  11.0897  11.2791
    13.2743

          k = 0.1385 0.7195 0.0469 (   510 PWs)   bands (ev):

    -4.6857  -3.0630   1.5249   2.5047   5.6475   9.2662  11.7281  12.7816
    13.3547

          k = 0.0000 0.4797 0.1406 (   521 PWs)   bands (ev):

    -5.4095  -2.7484   2.3161   4.4239   5.4463   8.9335  10.3905  11.3409
    13.0688

          k = 0.5539 0.0000-0.2343 (   510 PWs)   bands (ev):

    -4.9468  -2.5440   1.6386   3.0281   3.7829   9.0261  12.2207  13.7255
    14.0208

          k = 0.0000 0.0000 0.4217 (   522 PWs)   bands (ev):

    -6.3990  -1.8369   5.1218   5.1218   6.1359   8.0192   8.0192   9.0050
    14.9399

          k = 0.4154 0.7195 0.1406 (   520 PWs)   bands (ev):

    -5.4862  -2.3720   1.7084   4.0591   5.4878   9.4907   9.5017  12.2530
    14.6370

     the Fermi energy is     7.4176 ev

!    total energy              =     -25.49793805 Ry
     Harris-Foulkes estimate   =     -25.49793805 Ry
     estimated scf accuracy    <          1.3E-09 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   -0.00759697
     atom    2 type  1   force =     0.00000000    0.00000000    0.00759697

     Total force =     0.010744     Total SCF correction =     0.000033


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -23.49
  -0.00017615   0.00000000   0.00000000        -25.91      0.00      0.00
  -0.00000000  -0.00017615   0.00000000         -0.00    -25.91      0.00
   0.00000000   0.00000000  -0.00012670          0.00      0.00    -18.64


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

  new lattice vectors (alat unit) :
   0.596989429  -0.000000000   0.887961191
  -0.298494520   0.517007962   0.887961199
  -0.298494520  -0.517007962   0.887961199
  new unit-cell volume =    283.2667 (a.u.)^3
  new positions in cryst coord
As       0.275290955   0.275290948   0.275290948
As      -0.275290955  -0.275290948  -0.275290948
  new positions in cart coord (alat unit)
As       0.000000111   0.000000000   0.733343046
As      -0.000000111   0.000000000  -0.733343046

     Ekin =     0.00114945 Ry    T =  835.0 K  Etot =   -25.49678860
     new unit-cell volume =    283.26673 a.u.^3 (    41.97580 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.596989429  -0.000000000   0.887961191
  -0.298494520   0.517007962   0.887961199
  -0.298494520  -0.517007962   0.887961199

ATOMIC_POSITIONS (crystal)
As       0.275290955   0.275290948   0.275290948
As      -0.275290955  -0.275290948  -0.275290948



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.82363, renormalised to   10.00000

     total cpu time spent up to now is        4.3 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 =  3.7

     total cpu time spent up to now is        4.4 secs

          k = 0.0000-0.0000 0.1408     band energies (ev):

    -7.3761   1.2930   5.1792   5.1792   6.1349   9.2996  10.0627  10.0627
    14.3635

          k =-0.1396-0.2418 0.2346     band energies (ev):

    -6.4040  -1.2022   3.6354   5.0907   7.6324   7.8774   8.9431  11.3840
    13.5333

          k = 0.2792 0.4836-0.0469     band energies (ev):

    -4.9314  -3.4907   4.2372   4.2576   5.9320   8.7659   9.5038  10.0312
    15.2132

          k = 0.1396 0.2418 0.0469     band energies (ev):

    -6.7980  -0.2937   4.3258   4.9472   6.2611   9.1160   9.5944  11.0643
    13.2245

          k =-0.2792 0.0000 0.3285     band energies (ev):

    -6.0813  -0.9830   2.5939   3.7230   5.2244   9.6363  11.4058  11.5620
    13.5987

          k = 0.1396 0.7253 0.0469     band energies (ev):

    -4.5836  -2.9115   1.6650   2.6476   5.8467   9.5515  12.0202  13.0707
    13.6353

          k = 0.0000 0.4836 0.1408     band energies (ev):

    -5.3111  -2.5952   2.4522   4.6183   5.6107   9.1694  10.6763  11.6232
    13.3526

          k = 0.5584 0.0000-0.2346     band energies (ev):

    -4.8406  -2.4020   1.7994   3.1942   3.9501   9.2590  12.4959  14.0441
    14.3250

          k = 0.0000 0.0000 0.4223     band energies (ev):

    -6.3418  -1.6848   5.3149   5.3149   6.4457   8.2725   8.2725   9.3266
    15.2572

          k = 0.4188 0.7253 0.1408     band energies (ev):

    -5.4154  -2.2065   1.8496   4.2354   5.7361   9.7706   9.8019  12.5658
    14.9398

     the Fermi energy is     7.6951 ev

     total energy              =     -25.49828297 Ry
     Harris-Foulkes estimate   =     -25.40005836 Ry
     estimated scf accuracy    <       0.00019031 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.5 secs

          k = 0.0000-0.0000 0.1408     band energies (ev):

    -7.3337   1.3411   5.2344   5.2344   6.1560   9.3340  10.0875  10.0875
    14.2997

          k =-0.1396-0.2418 0.2346     band energies (ev):

    -6.3555  -1.1539   3.6384   5.1534   7.6525   7.8868   8.9317  11.4122
    13.4862

          k = 0.2792 0.4836-0.0469     band energies (ev):

    -4.8736  -3.4479   4.2316   4.3061   5.9300   8.7840   9.4907  10.0220
    15.1433

          k = 0.1396 0.2418 0.0469     band energies (ev):

    -6.7552  -0.2263   4.3698   4.9577   6.2710   9.1166   9.6213  11.0823
    13.1605

          k =-0.2792 0.0000 0.3285     band energies (ev):

    -6.0265  -0.9375   2.6082   3.7552   5.1990   9.6408  11.4570  11.6002
    13.5574

          k = 0.1396 0.7253 0.0469     band energies (ev):

    -4.5165  -2.8577   1.6573   2.6323   5.8541   9.5751  12.0176  13.1109
    13.6208

          k = 0.0000 0.4836 0.1408     band energies (ev):

    -5.2609  -2.5337   2.4695   4.5947   5.6294   9.1553  10.7114  11.6496
    13.3107

          k = 0.5584 0.0000-0.2346     band energies (ev):

    -4.7802  -2.3330   1.7652   3.2233   3.9351   9.2390  12.5299  14.0262
    14.3752

          k = 0.0000 0.0000 0.4223     band energies (ev):

    -6.2797  -1.6864   5.3715   5.3715   6.4935   8.2732   8.2732   9.3109
    15.1990

          k = 0.4188 0.7253 0.1408     band energies (ev):

    -5.3416  -2.1934   1.8523   4.2741   5.7241   9.7893   9.8462  12.6134
    14.8761

     the Fermi energy is     7.7152 ev

     total energy              =     -25.49857725 Ry
     Harris-Foulkes estimate   =     -25.49864174 Ry
     estimated scf accuracy    <       0.00015415 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.5 secs

          k = 0.0000-0.0000 0.1408     band energies (ev):

    -7.3477   1.3327   5.2184   5.2184   6.1471   9.3196  10.0759  10.0759
    14.3001

          k =-0.1396-0.2418 0.2346     band energies (ev):

    -6.3704  -1.1652   3.6309   5.1347   7.6392   7.8838   8.9295  11.4012
    13.4814

          k = 0.2792 0.4836-0.0469     band energies (ev):

    -4.8898  -3.4602   4.2268   4.2896   5.9241   8.7742   9.4887  10.0180
    15.1429

          k = 0.1396 0.2418 0.0469     band energies (ev):

    -6.7691  -0.2412   4.3549   4.9508   6.2655   9.1110   9.6058  11.0744
    13.1594

          k =-0.2792 0.0000 0.3285     band energies (ev):

    -6.0426  -0.9471   2.5962   3.7422   5.1995   9.6279  11.4428  11.5883
    13.5579

          k = 0.1396 0.7253 0.0469     band energies (ev):

    -4.5341  -2.8712   1.6499   2.6280   5.8489   9.5648  12.0072  13.0982
    13.6164

          k = 0.0000 0.4836 0.1408     band energies (ev):

    -5.2756  -2.5489   2.4570   4.5943   5.6217   9.1516  10.6995  11.6370
    13.3072

          k = 0.5584 0.0000-0.2346     band energies (ev):

    -4.7962  -2.3506   1.7655   3.2105   3.9324   9.2288  12.5206  14.0236
    14.3637

          k = 0.0000 0.0000 0.4223     band energies (ev):

    -6.2976  -1.6875   5.3545   5.3545   6.4732   8.2667   8.2667   9.3134
    15.1943

          k = 0.4188 0.7253 0.1408     band energies (ev):

    -5.3615  -2.1969   1.8421   4.2596   5.7199   9.7815   9.8328  12.5993
    14.8757

     the Fermi energy is     7.7018 ev

     total energy              =     -25.49857749 Ry
     Harris-Foulkes estimate   =     -25.49858675 Ry
     estimated scf accuracy    <       0.00002667 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.67E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.6 secs

          k = 0.0000-0.0000 0.1408     band energies (ev):

    -7.3532   1.3275   5.2124   5.2124   6.1430   9.3145  10.0714  10.0714
    14.2996

          k =-0.1396-0.2418 0.2346     band energies (ev):

    -6.3762  -1.1707   3.6275   5.1282   7.6347   7.8806   8.9270  11.3966
    13.4797

          k = 0.2792 0.4836-0.0469     band energies (ev):

    -4.8959  -3.4655   4.2239   4.2839   5.9210   8.7700   9.4863  10.0152
    15.1424

          k = 0.1396 0.2418 0.0469     band energies (ev):

    -6.7745  -0.2476   4.3495   4.9472   6.2621   9.1078   9.6009  11.0704
    13.1586

          k =-0.2792 0.0000 0.3285     band energies (ev):

    -6.0486  -0.9522   2.5920   3.7372   5.1978   9.6240  11.4370  11.5832
    13.5566

          k = 0.1396 0.7253 0.0469     band energies (ev):

    -4.5407  -2.8770   1.6469   2.6255   5.8455   9.5604  12.0037  13.0930
    13.6136

          k = 0.0000 0.4836 0.1408     band energies (ev):

    -5.2814  -2.5551   2.4527   4.5924   5.6178   9.1490  10.6945  11.6323
    13.3055

          k = 0.5584 0.0000-0.2346     band energies (ev):

    -4.8024  -2.3573   1.7641   3.2057   3.9301   9.2259  12.5159  14.0212
    14.3582

          k = 0.0000 0.0000 0.4223     band energies (ev):

    -6.3041  -1.6902   5.3484   5.3484   6.4670   8.2635   8.2635   9.3115
    15.1930

          k = 0.4188 0.7253 0.1408     band energies (ev):

    -5.3686  -2.2004   1.8385   4.2544   5.7173   9.7775   9.8274  12.5937
    14.8751

     the Fermi energy is     7.6973 ev

     total energy              =     -25.49857458 Ry
     Harris-Foulkes estimate   =     -25.49857875 Ry
     estimated scf accuracy    <       0.00000753 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.53E-08,  avg # of iterations =  2.7

     total cpu time spent up to now is        4.7 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1408 (   531 PWs)   bands (ev):

    -7.3588   1.3222   5.2062   5.2062   6.1388   9.3093  10.0667  10.0667
    14.2992

          k =-0.1396-0.2418 0.2346 (   522 PWs)   bands (ev):

    -6.3821  -1.1762   3.6240   5.1214   7.6299   7.8773   8.9246  11.3918
    13.4780

          k = 0.2792 0.4836-0.0469 (   520 PWs)   bands (ev):

    -4.9023  -3.4709   4.2210   4.2778   5.9178   8.7657   9.4839  10.0124
    15.1419

          k = 0.1396 0.2418 0.0469 (   525 PWs)   bands (ev):

    -6.7802  -0.2543   4.3437   4.9435   6.2586   9.1045   9.5958  11.0663
    13.1578

          k =-0.2792 0.0000 0.3285 (   519 PWs)   bands (ev):

    -6.0549  -0.9576   2.5877   3.7321   5.1961   9.6198  11.4310  11.5780
    13.5553

          k = 0.1396 0.7253 0.0469 (   510 PWs)   bands (ev):

    -4.5476  -2.8830   1.6437   2.6230   5.8421   9.5559  12.0000  13.0876
    13.6109

          k = 0.0000 0.4836 0.1408 (   521 PWs)   bands (ev):

    -5.2874  -2.5616   2.4482   4.5905   5.6137   9.1465  10.6894  11.6274
    13.3037

          k = 0.5584 0.0000-0.2346 (   510 PWs)   bands (ev):

    -4.8089  -2.3643   1.7627   3.2007   3.9278   9.2229  12.5110  14.0188
    14.3524

          k = 0.0000 0.0000 0.4223 (   522 PWs)   bands (ev):

    -6.3108  -1.6930   5.3420   5.3420   6.4606   8.2602   8.2602   9.3097
    15.1917

          k = 0.4188 0.7253 0.1408 (   520 PWs)   bands (ev):

    -5.3759  -2.2039   1.8347   4.2488   5.7147   9.7734   9.8218  12.5879
    14.8745

     the Fermi energy is     7.6926 ev

!    total energy              =     -25.49857642 Ry
     Harris-Foulkes estimate   =     -25.49857643 Ry
     estimated scf accuracy    <       0.00000005 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   -0.01021286
     atom    2 type  1   force =     0.00000000   -0.00000000    0.01021286

     Total force =     0.014443     Total SCF correction =     0.000076


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -9.45
  -0.00005562  -0.00000000   0.00000000         -8.18     -0.00      0.00
   0.00000000  -0.00005562   0.00000000          0.00     -8.18      0.00
   0.00000000   0.00000000  -0.00008156          0.00      0.00    -12.00


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

  new lattice vectors (alat unit) :
   0.591712653  -0.000000000   0.885832763
  -0.295856131   0.512438140   0.885832771
  -0.295856131  -0.512438140   0.885832771
  new unit-cell volume =    277.6142 (a.u.)^3
  new positions in cryst coord
As       0.274928740   0.274928733   0.274928733
As      -0.274928740  -0.274928733  -0.274928733
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.730622648
As      -0.000000112   0.000000000  -0.730622648

     Ekin =     0.00183347 Ry    T =  724.9 K  Etot =   -25.49674295
     new unit-cell volume =    277.61425 a.u.^3 (    41.13819 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.591712653  -0.000000000   0.885832763
  -0.295856131   0.512438140   0.885832771
  -0.295856131  -0.512438140   0.885832771

ATOMIC_POSITIONS (crystal)
As       0.274928740   0.274928733   0.274928733
As      -0.274928740  -0.274928733  -0.274928733



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.79640, renormalised to   10.00000

     total cpu time spent up to now is        4.8 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 =  3.8

     total cpu time spent up to now is        4.9 secs

          k = 0.0000-0.0000 0.1411     band energies (ev):

    -7.2809   1.5936   5.4391   5.4391   6.3861   9.6147  10.3665  10.3665
    14.6529

          k =-0.1408-0.2439 0.2352     band energies (ev):

    -6.2877  -0.9584   3.7889   5.3356   7.9547   8.1791   9.2136  11.7081
    13.8361

          k = 0.2817 0.4879-0.0470     band energies (ev):

    -4.7715  -3.3127   4.4069   4.4797   6.1920   9.0765   9.7640  10.2629
    15.4457

          k = 0.1408 0.2439 0.0470     band energies (ev):

    -6.6880  -0.0093   4.5577   5.1483   6.4811   9.3836   9.9068  11.3674
    13.4959

          k =-0.2817 0.0000 0.3293     band energies (ev):

    -5.9580  -0.7381   2.7598   3.9454   5.4386   9.9416  11.8041  11.9106
    13.9222

          k = 0.1408 0.7318 0.0470     band energies (ev):

    -4.4163  -2.7010   1.8117   2.7931   6.0786   9.8853  12.3467  13.4310
    13.9363

          k = 0.0000 0.4879 0.1411     band energies (ev):

    -5.1643  -2.3758   2.6176   4.8156   5.8171   9.4150  11.0215  11.9675
    13.6376

          k = 0.5633 0.0000-0.2352     band energies (ev):

    -4.6752  -2.1884   1.9479   3.4018   4.1230   9.5080  12.8317  14.3804
    14.7049

          k = 0.0000 0.0000 0.4233     band energies (ev):

    -6.2290  -1.5218   5.5783   5.5783   6.8310   8.5516   8.5516   9.6804
    15.5639

          k = 0.4225 0.7318 0.1411     band energies (ev):

    -5.2765  -2.0164   2.0071   4.4641   6.0009  10.0826  10.1906  12.9598
    15.2251

     the Fermi energy is     8.0174 ev

     total energy              =     -25.49832741 Ry
     Harris-Foulkes estimate   =     -25.38301822 Ry
     estimated scf accuracy    <       0.00024105 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.0 secs

          k = 0.0000-0.0000 0.1411     band energies (ev):

    -7.2356   1.6416   5.5000   5.5000   6.4094   9.6526  10.3920  10.3921
    14.5781

          k =-0.1408-0.2439 0.2352     band energies (ev):

    -6.2355  -0.9077   3.7891   5.4054   7.9729   8.1894   9.1967  11.7358
    13.7832

          k = 0.2817 0.4879-0.0470     band energies (ev):

    -4.7085  -3.2678   4.3970   4.5330   6.1873   9.0945   9.7450  10.2482
    15.3627

          k = 0.1408 0.2439 0.0470     band energies (ev):

    -6.6424   0.0640   4.6057   5.1566   6.4896   9.3795   9.9341  11.3837
    13.4218

          k =-0.2817 0.0000 0.3293     band energies (ev):

    -5.8986  -0.6920   2.7757   3.9799   5.4060   9.9406  11.8627  11.9515
    13.8752

          k = 0.1408 0.7318 0.0470     band energies (ev):

    -4.3424  -2.6432   1.8004   2.7723   6.0837   9.9090  12.3392  13.4718
    13.9201

          k = 0.0000 0.4879 0.1411     band energies (ev):

    -5.1103  -2.3088   2.6353   4.7847   5.8352   9.3943  11.0566  11.9972
    13.5892

          k = 0.5633 0.0000-0.2352     band energies (ev):

    -4.6093  -2.1126   1.9049   3.4328   4.1033   9.4809  12.8662  14.3565
    14.7596

          k = 0.0000 0.0000 0.4233     band energies (ev):

    -6.1610  -1.5298   5.6410   5.6410   6.8856   8.5495   8.5495   9.6588
    15.4974

          k = 0.4225 0.7318 0.1411     band energies (ev):

    -5.1948  -2.0081   2.0091   4.5060   5.9849  10.1012  10.2385  13.0121
    15.1504

     the Fermi energy is     8.0355 ev

     total energy              =     -25.49870513 Ry
     Harris-Foulkes estimate   =     -25.49879485 Ry
     estimated scf accuracy    <       0.00021533 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.0 secs

          k = 0.0000-0.0000 0.1411     band energies (ev):

    -7.2513   1.6335   5.4818   5.4818   6.3998   9.6358  10.3789  10.3789
    14.5790

          k =-0.1408-0.2439 0.2352     band energies (ev):

    -6.2524  -0.9199   3.7809   5.3838   7.9584   8.1862   9.1951  11.7240
    13.7772

          k = 0.2817 0.4879-0.0470     band energies (ev):

    -4.7268  -3.2814   4.3923   4.5140   6.1812   9.0835   9.7437  10.2444
    15.3629

          k = 0.1408 0.2439 0.0470     band energies (ev):

    -6.6579   0.0474   4.5887   5.1495   6.4841   9.3739   9.9162  11.3754
    13.4210

          k =-0.2817 0.0000 0.3293     band energies (ev):

    -5.9168  -0.7017   2.7617   3.9650   5.4076   9.9262  11.8463  11.9382
    13.8763

          k = 0.1408 0.7318 0.0470     band energies (ev):

    -4.3626  -2.6582   1.7921   2.7680   6.0785   9.8978  12.3275  13.4579
    13.9153

          k = 0.0000 0.4879 0.1411     band energies (ev):

    -5.1269  -2.3259   2.6209   4.7853   5.8271   9.3909  11.0439  11.9822
    13.5853

          k = 0.5633 0.0000-0.2352     band energies (ev):

    -4.6273  -2.1327   1.9064   3.4181   4.1010   9.4692  12.8564  14.3544
    14.7472

          k = 0.0000 0.0000 0.4233     band energies (ev):

    -6.1815  -1.5295   5.6216   5.6216   6.8619   8.5425   8.5425   9.6631
    15.4916

          k = 0.4225 0.7318 0.1411     band energies (ev):

    -5.2178  -2.0105   1.9974   4.4894   5.9807  10.0928  10.2235  12.9959
    15.1504

     the Fermi energy is     8.0211 ev

     total energy              =     -25.49870766 Ry
     Harris-Foulkes estimate   =     -25.49871944 Ry
     estimated scf accuracy    <       0.00003584 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.58E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.1 secs

          k = 0.0000-0.0000 0.1411     band energies (ev):

    -7.2572   1.6279   5.4753   5.4753   6.3951   9.6302  10.3740  10.3740
    14.5784

          k =-0.1408-0.2439 0.2352     band energies (ev):

    -6.2586  -0.9257   3.7772   5.3767   7.9537   8.1824   9.1924  11.7190
    13.7753

          k = 0.2817 0.4879-0.0470     band energies (ev):

    -4.7335  -3.2871   4.3892   4.5078   6.1777   9.0790   9.7411  10.2414
    15.3624

          k = 0.1408 0.2439 0.0470     band energies (ev):

    -6.6638   0.0405   4.5827   5.1456   6.4803   9.3704   9.9110  11.3711
    13.4201

          k =-0.2817 0.0000 0.3293     band energies (ev):

    -5.9233  -0.7073   2.7571   3.9597   5.4057   9.9222  11.8399  11.9327
    13.8747

          k = 0.1408 0.7318 0.0470     band energies (ev):

    -4.3697  -2.6645   1.7889   2.7653   6.0748   9.8931  12.3238  13.4523
    13.9121

          k = 0.0000 0.4879 0.1411     band energies (ev):

    -5.1331  -2.3326   2.6162   4.7832   5.8228   9.3882  11.0386  11.9770
    13.5834

          k = 0.5633 0.0000-0.2352     band energies (ev):

    -4.6341  -2.1400   1.9048   3.4129   4.0984   9.4663  12.8513  14.3517
    14.7411

          k = 0.0000 0.0000 0.4233     band energies (ev):

    -6.1884  -1.5325   5.6149   5.6149   6.8552   8.5390   8.5390   9.6609
    15.4903

          k = 0.4225 0.7318 0.1411     band energies (ev):

    -5.2254  -2.0142   1.9934   4.4837   5.9778  10.0884  10.2176  12.9898
    15.1497

     the Fermi energy is     8.0164 ev

     total energy              =     -25.49870296 Ry
     Harris-Foulkes estimate   =     -25.49870920 Ry
     estimated scf accuracy    <       0.00001123 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is        5.1 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1411 (   531 PWs)   bands (ev):

    -7.2640   1.6217   5.4677   5.4677   6.3900   9.6238  10.3683  10.3683
    14.5780

          k =-0.1408-0.2439 0.2352 (   522 PWs)   bands (ev):

    -6.2658  -0.9324   3.7731   5.3684   7.9481   8.1784   9.1896  11.7134
    13.7731

          k = 0.2817 0.4879-0.0470 (   520 PWs)   bands (ev):

    -4.7413  -3.2936   4.3857   4.5004   6.1740   9.0738   9.7383  10.2382
    15.3620

          k = 0.1408 0.2439 0.0470 (   525 PWs)   bands (ev):

    -6.6706   0.0324   4.5757   5.1413   6.4761   9.3666   9.9048  11.3662
    13.4192

          k =-0.2817 0.0000 0.3293 (   519 PWs)   bands (ev):

    -5.9309  -0.7135   2.7516   3.9535   5.4039   9.9174  11.8325  11.9263
    13.8731

          k = 0.1408 0.7318 0.0470 (   510 PWs)   bands (ev):

    -4.3781  -2.6717   1.7851   2.7624   6.0707   9.8877  12.3194  13.4459
    13.9087

          k = 0.0000 0.4879 0.1411 (   521 PWs)   bands (ev):

    -5.1403  -2.3404   2.6107   4.7811   5.8180   9.3853  11.0325  11.9710
    13.5812

          k = 0.5633 0.0000-0.2352 (   510 PWs)   bands (ev):

    -4.6419  -2.1485   1.9033   3.4069   4.0957   9.4627  12.8455  14.3489
    14.7342

          k = 0.0000 0.0000 0.4233 (   522 PWs)   bands (ev):

    -6.1966  -1.5356   5.6070   5.6070   6.8472   8.5351   8.5351   9.6588
    15.4887

          k = 0.4225 0.7318 0.1411 (   520 PWs)   bands (ev):

    -5.2344  -2.0181   1.9887   4.4770   5.9747  10.0835  10.2109  12.9827
    15.1491

     the Fermi energy is     8.0108 ev

!    total energy              =     -25.49870559 Ry
     Harris-Foulkes estimate   =     -25.49870562 Ry
     estimated scf accuracy    <       0.00000007 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   -0.01269629
     atom    2 type  1   force =     0.00000000    0.00000000    0.01269629

     Total force =     0.017955     Total SCF correction =     0.000109


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    6.88
   0.00008346   0.00000000  -0.00000000         12.28      0.00     -0.00
  -0.00000000   0.00008346   0.00000000         -0.00     12.28      0.00
  -0.00000000  -0.00000000  -0.00002668         -0.00     -0.00     -3.93


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

  new lattice vectors (alat unit) :
   0.594560248  -0.000000000   0.883476176
  -0.297279929   0.514904229   0.883476183
  -0.297279929  -0.514904229   0.883476183
  new unit-cell volume =    279.5470 (a.u.)^3
  new positions in cryst coord
As       0.274339437   0.274339429   0.274339429
As      -0.274339437  -0.274339429  -0.274339429
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.727117059
As      -0.000000112   0.000000000  -0.727117059

     Ekin =     0.00197545 Ry    T =  643.0 K  Etot =   -25.49673014
     new unit-cell volume =    279.54703 a.u.^3 (    41.42460 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.594560248  -0.000000000   0.883476176
  -0.297279929   0.514904229   0.883476183
  -0.297279929  -0.514904229   0.883476183

ATOMIC_POSITIONS (crystal)
As       0.274339437   0.274339429   0.274339429
As      -0.274339437  -0.274339429  -0.274339429



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.06914, renormalised to   10.00000

     total cpu time spent up to now is        5.3 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 =  3.6

     total cpu time spent up to now is        5.4 secs

          k = 0.0000-0.0000 0.1415     band energies (ev):

    -7.2622   1.5241   5.4008   5.4008   6.3022   9.5741  10.2746  10.2746
    14.4094

          k =-0.1402-0.2428 0.2358     band energies (ev):

    -6.2666  -1.0157   3.7495   5.3480   7.8267   8.0667   9.0214  11.6023
    13.6559

          k = 0.2803 0.4855-0.0472     band energies (ev):

    -4.7587  -3.3421   4.3474   4.4743   6.0650   8.9893   9.5854  10.1549
    15.2868

          k = 0.1402 0.2428 0.0472     band energies (ev):

    -6.6789  -0.0468   4.5220   5.0880   6.4246   9.2478   9.8397  11.2467
    13.2790

          k =-0.2803 0.0000 0.3301     band energies (ev):

    -5.9247  -0.7968   2.7273   3.8853   5.2765   9.8460  11.6874  11.8008
    13.6776

          k = 0.1402 0.7283 0.0472     band energies (ev):

    -4.3827  -2.7300   1.7338   2.7100   5.9915   9.7415  12.2108  13.3518
    13.7814

          k = 0.0000 0.4855 0.1415     band energies (ev):

    -5.1609  -2.3909   2.5872   4.6810   5.7914   9.2609  10.9089  11.8707
    13.4648

          k = 0.5606-0.0000-0.2358     band energies (ev):

    -4.6609  -2.1718   1.8122   3.3477   4.0154   9.4202  12.7199  14.1669
    14.6081

          k = 0.0000 0.0000 0.4245     band energies (ev):

    -6.1675  -1.6230   5.5482   5.5482   6.7190   8.3946   8.3946   9.4815
    15.3761

          k = 0.4205 0.7283 0.1415     band energies (ev):

    -5.2028  -2.1193   1.9478   4.4222   5.8388   9.9343  10.0864  12.8628
    15.0080

     the Fermi energy is     7.8894 ev

     total energy              =     -25.49901709 Ry
     Harris-Foulkes estimate   =     -25.53840213 Ry
     estimated scf accuracy    <       0.00003743 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.74E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.5 secs

          k = 0.0000-0.0000 0.1415     band energies (ev):

    -7.2784   1.5018   5.3796   5.3796   6.2922   9.5619  10.2648  10.2648
    14.4333

          k =-0.1402-0.2428 0.2358     band energies (ev):

    -6.2850  -1.0363   3.7475   5.3246   7.8210   8.0584   9.0231  11.5910
    13.6746

          k = 0.2803 0.4855-0.0472     band energies (ev):

    -4.7807  -3.3594   4.3478   4.4565   6.0643   8.9818   9.5874  10.1559
    15.3135

          k = 0.1402 0.2428 0.0472     band energies (ev):

    -6.6953  -0.0743   4.5054   5.0824   6.4180   9.2453   9.8323  11.2380
    13.3035

          k =-0.2803 0.0000 0.3301     band energies (ev):

    -5.9454  -0.8170   2.7220   3.8732   5.2831   9.8481  11.6662  11.7848
    13.6899

          k = 0.1402 0.7283 0.0472     band energies (ev):

    -4.4084  -2.7518   1.7370   2.7145   5.9859   9.7316  12.2145  13.3358
    13.7833

          k = 0.0000 0.4855 0.1415     band energies (ev):

    -5.1803  -2.4153   2.5816   4.6874   5.7819   9.2645  10.8946  11.8606
    13.4802

          k = 0.5606-0.0000-0.2358     band energies (ev):

    -4.6843  -2.1986   1.8229   3.3369   4.0187   9.4317  12.7042  14.1712
    14.5851

          k = 0.0000 0.0000 0.4245     band energies (ev):

    -6.1906  -1.6266   5.5269   5.5269   6.7037   8.3931   8.3931   9.4830
    15.3995

          k = 0.4205 0.7283 0.1415     band energies (ev):

    -5.2303  -2.1277   1.9472   4.4080   5.8417   9.9248  10.0689  12.8439
    15.0321

     the Fermi energy is     7.8837 ev

     total energy              =     -25.49906083 Ry
     Harris-Foulkes estimate   =     -25.49906974 Ry
     estimated scf accuracy    <       0.00001984 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.98E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.5 secs

          k = 0.0000-0.0000 0.1415     band energies (ev):

    -7.2729   1.5052   5.3858   5.3858   6.2958   9.5677  10.2694  10.2694
    14.4332

          k =-0.1402-0.2428 0.2358     band energies (ev):

    -6.2791  -1.0319   3.7505   5.3319   7.8262   8.0598   9.0240  11.5953
    13.6765

          k = 0.2803 0.4855-0.0472     band energies (ev):

    -4.7743  -3.3546   4.3497   4.4629   6.0666   8.9857   9.5882  10.1576
    15.3136

          k = 0.1402 0.2428 0.0472     band energies (ev):

    -6.6899  -0.0683   4.5112   5.0851   6.4202   9.2475   9.8384  11.2411
    13.3038

          k =-0.2803 0.0000 0.3301     band energies (ev):

    -5.9391  -0.8132   2.7268   3.8783   5.2829   9.8530  11.6719  11.7895
    13.6897

          k = 0.1402 0.7283 0.0472     band energies (ev):

    -4.4014  -2.7464   1.7398   2.7162   5.9880   9.7357  12.2185  13.3408
    13.7851

          k = 0.0000 0.4855 0.1415     band energies (ev):

    -5.1745  -2.4093   2.5865   4.6875   5.7850   9.2660  10.8993  11.8657
    13.4816

          k = 0.5606-0.0000-0.2358     band energies (ev):

    -4.6781  -2.1916   1.8227   3.3419   4.0198   9.4356  12.7079  14.1723
    14.5898

          k = 0.0000 0.0000 0.4245     band energies (ev):

    -6.1835  -1.6261   5.5335   5.5335   6.7118   8.3956   8.3956   9.4820
    15.4014

          k = 0.4205 0.7283 0.1415     band energies (ev):

    -5.2224  -2.1263   1.9512   4.4136   5.8434   9.9279  10.0742  12.8495
    15.0323

     the Fermi energy is     7.8888 ev

     total energy              =     -25.49906136 Ry
     Harris-Foulkes estimate   =     -25.49906237 Ry
     estimated scf accuracy    <       0.00000250 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.50E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.6 secs

          k = 0.0000-0.0000 0.1415     band energies (ev):

    -7.2708   1.5076   5.3881   5.3881   6.2976   9.5696  10.2711  10.2711
    14.4334

          k =-0.1402-0.2428 0.2358     band energies (ev):

    -6.2769  -1.0296   3.7519   5.3343   7.8278   8.0614   9.0251  11.5971
    13.6771

          k = 0.2803 0.4855-0.0472     band energies (ev):

    -4.7720  -3.3524   4.3509   4.4651   6.0680   8.9874   9.5893  10.1589
    15.3138

          k = 0.1402 0.2428 0.0472     band energies (ev):

    -6.6877  -0.0657   4.5133   5.0867   6.4218   9.2490   9.8402  11.2428
    13.3041

          k =-0.2803 0.0000 0.3301     band energies (ev):

    -5.9368  -0.8110   2.7284   3.8801   5.2839   9.8544  11.6743  11.7915
    13.6905

          k = 0.1402 0.7283 0.0472     band energies (ev):

    -4.3989  -2.7441   1.7410   2.7173   5.9895   9.7375  12.2198  13.3429
    13.7864

          k = 0.0000 0.4855 0.1415     band energies (ev):

    -5.1722  -2.4068   2.5880   4.6885   5.7867   9.2672  10.9013  11.8675
    13.4823

          k = 0.5606-0.0000-0.2358     band energies (ev):

    -4.6756  -2.1890   1.8235   3.3436   4.0209   9.4365  12.7099  14.1735
    14.5922

          k = 0.0000 0.0000 0.4245     band energies (ev):

    -6.1811  -1.6247   5.5358   5.5358   6.7140   8.3970   8.3970   9.4832
    15.4019

          k = 0.4205 0.7283 0.1415     band energies (ev):

    -5.2198  -2.1247   1.9526   4.4155   5.8446   9.9296  10.0764  12.8517
    15.0326

     the Fermi energy is     7.8905 ev

     total energy              =     -25.49906132 Ry
     Harris-Foulkes estimate   =     -25.49906154 Ry
     estimated scf accuracy    <       0.00000041 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.09E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.6 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1415 (   531 PWs)   bands (ev):

    -7.2695   1.5088   5.3895   5.3895   6.2986   9.5708  10.2722  10.2722
    14.4335

          k =-0.1402-0.2428 0.2358 (   522 PWs)   bands (ev):

    -6.2756  -1.0283   3.7527   5.3358   7.8289   8.0622   9.0257  11.5982
    13.6775

          k = 0.2803 0.4855-0.0472 (   520 PWs)   bands (ev):

    -4.7705  -3.3512   4.3516   4.4664   6.0687   8.9884   9.5899  10.1596
    15.3139

          k = 0.1402 0.2428 0.0472 (   525 PWs)   bands (ev):

    -6.6865  -0.0642   4.5145   5.0875   6.4226   9.2498   9.8413  11.2437
    13.3043

          k =-0.2803 0.0000 0.3301 (   519 PWs)   bands (ev):

    -5.9354  -0.8098   2.7294   3.8812   5.2843   9.8553  11.6756  11.7927
    13.6908

          k = 0.1402 0.7283 0.0472 (   510 PWs)   bands (ev):

    -4.3973  -2.7428   1.7417   2.7179   5.9903   9.7385  12.2206  13.3441
    13.7871

          k = 0.0000 0.4855 0.1415 (   521 PWs)   bands (ev):

    -5.1709  -2.4054   2.5891   4.6889   5.7876   9.2678  10.9025  11.8686
    13.4827

          k = 0.5606-0.0000-0.2358 (   510 PWs)   bands (ev):

    -4.6742  -2.1874   1.8239   3.3447   4.0215   9.4371  12.7110  14.1741
    14.5936

          k = 0.0000 0.0000 0.4245 (   522 PWs)   bands (ev):

    -6.1796  -1.6241   5.5372   5.5372   6.7154   8.3977   8.3977   9.4837
    15.4022

          k = 0.4205 0.7283 0.1415 (   520 PWs)   bands (ev):

    -5.2181  -2.1239   1.9534   4.4168   5.8452   9.9306  10.0777  12.8531
    15.0327

     the Fermi energy is     7.8916 ev

!    total energy              =     -25.49906146 Ry
     Harris-Foulkes estimate   =     -25.49906146 Ry
     estimated scf accuracy    <          5.1E-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   -0.00765307
     atom    2 type  1   force =     0.00000000    0.00000000    0.00765307

     Total force =     0.010823     Total SCF correction =     0.000049


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -3.22
  -0.00000563   0.00000000   0.00000000         -0.83      0.00      0.00
  -0.00000000  -0.00000563  -0.00000000         -0.00     -0.83     -0.00
   0.00000000   0.00000000  -0.00005446          0.00      0.00     -8.01


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

  new lattice vectors (alat unit) :
   0.594523030  -0.000000000   0.880550258
  -0.297261320   0.514871998   0.880550265
  -0.297261320  -0.514871998   0.880550265
  new unit-cell volume =    278.5863 (a.u.)^3
  new positions in cryst coord
As       0.273610438   0.273610430   0.273610430
As      -0.273610438  -0.273610430  -0.273610430
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.722783215
As      -0.000000112   0.000000000  -0.722783215

     Ekin =     0.00057026 Ry    T =  573.8 K  Etot =   -25.49849120
     new unit-cell volume =    278.58634 a.u.^3 (    41.28224 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.594523030  -0.000000000   0.880550258
  -0.297261320   0.514871998   0.880550265
  -0.297261320  -0.514871998   0.880550265

ATOMIC_POSITIONS (crystal)
As       0.273610438   0.273610430   0.273610430
As      -0.273610438  -0.273610430  -0.273610430



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.96552, renormalised to   10.00000

     total cpu time spent up to now is        5.8 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 =  3.4

     total cpu time spent up to now is        5.9 secs

          k = 0.0000 0.0000 0.1420     band energies (ev):

    -7.2305   1.5498   5.4439   5.4439   6.3391   9.6756  10.3330  10.3330
    14.4534

          k =-0.1402-0.2428 0.2366     band energies (ev):

    -6.2308  -0.9979   3.8094   5.4234   7.8771   8.1085   9.0129  11.6501
    13.7469

          k = 0.2803 0.4856-0.0473     band energies (ev):

    -4.7223  -3.3184   4.4054   4.5421   6.1033   9.0625   9.5864  10.2016
    15.3883

          k = 0.1402 0.2428 0.0473     band energies (ev):

    -6.6494  -0.0165   4.5712   5.1358   6.4843   9.2713   9.9379  11.2807
    13.3388

          k =-0.2803 0.0000 0.3312     band energies (ev):

    -5.8832  -0.7798   2.7917   3.9247   5.2859   9.9486  11.7276  11.8413
    13.6909

          k = 0.1402 0.7283 0.0473     band energies (ev):

    -4.3377  -2.7069   1.7767   2.7519   6.0331   9.7666  12.2923  13.4238
    13.8275

          k = 0.0000 0.4856 0.1420     band energies (ev):

    -5.1297  -2.3604   2.6502   4.7064   5.8610   9.2822  10.9508  11.9448
    13.5384

          k = 0.5607-0.0000-0.2366     band energies (ev):

    -4.6263  -2.1232   1.8304   3.3902   4.0427   9.5376  12.7518  14.1816
    14.6483

          k = 0.0000 0.0000 0.4259     band energies (ev):

    -6.1141  -1.6227   5.6013   5.6013   6.7838   8.4126   8.4126   9.5048
    15.4796

          k = 0.4205 0.7283 0.1420     band energies (ev):

    -5.1413  -2.1263   2.0009   4.4733   5.8622   9.9466  10.1461  12.9265
    15.0746

     the Fermi energy is     7.9397 ev

     total energy              =     -25.49926138 Ry
     Harris-Foulkes estimate   =     -25.47952947 Ry
     estimated scf accuracy    <       0.00001028 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is        6.0 secs

          k = 0.0000 0.0000 0.1420     band energies (ev):

    -7.2247   1.5535   5.4522   5.4522   6.3409   9.6817  10.3359  10.3359
    14.4395

          k =-0.1402-0.2428 0.2366     band energies (ev):

    -6.2238  -0.9927   3.8078   5.4344   7.8799   8.1058   9.0064  11.6529
    13.7377

          k = 0.2803 0.4856-0.0473     band energies (ev):

    -4.7135  -3.3134   4.4012   4.5500   6.1003   9.0638   9.5799  10.1970
    15.3739

          k = 0.1402 0.2428 0.0473     band energies (ev):

    -6.6436  -0.0071   4.5776   5.1346   6.4827   9.2685   9.9432  11.2805
    13.3250

          k =-0.2803 0.0000 0.3312     band energies (ev):

    -5.8749  -0.7760   2.7942   3.9289   5.2766   9.9492  11.7353  11.8457
    13.6799

          k = 0.1402 0.7283 0.0473     band energies (ev):

    -4.3269  -2.7000   1.7733   2.7464   6.0309   9.7688  12.2906  13.4290
    13.8228

          k = 0.0000 0.4856 0.1420     band energies (ev):

    -5.1225  -2.3516   2.6526   4.6976   5.8615   9.2767  10.9549  11.9487
    13.5289

          k = 0.5607-0.0000-0.2366     band energies (ev):

    -4.6174  -2.1120   1.8199   3.3938   4.0367   9.5339  12.7544  14.1748
    14.6549

          k = 0.0000 0.0000 0.4259     band energies (ev):

    -6.1039  -1.6284   5.6103   5.6103   6.7944   8.4100   8.4100   9.4951
    15.4695

          k = 0.4205 0.7283 0.1420     band energies (ev):

    -5.1283  -2.1297   2.0006   4.4788   5.8571   9.9468  10.1524  12.9334
    15.0611

     the Fermi energy is     7.9426 ev

     total energy              =     -25.49927224 Ry
     Harris-Foulkes estimate   =     -25.49927575 Ry
     estimated scf accuracy    <       0.00000821 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.21E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.0 secs

          k = 0.0000 0.0000 0.1420     band energies (ev):

    -7.2277   1.5520   5.4487   5.4487   6.3391   9.6785  10.3334  10.3334
    14.4397

          k =-0.1402-0.2428 0.2366     band energies (ev):

    -6.2270  -0.9949   3.8062   5.4301   7.8771   8.1054   9.0063  11.6506
    13.7366

          k = 0.2803 0.4856-0.0473     band energies (ev):

    -4.7171  -3.3159   4.4004   4.5463   6.0991   9.0617   9.5797  10.1963
    15.3739

          k = 0.1402 0.2428 0.0473     band energies (ev):

    -6.6465  -0.0102   4.5744   5.1333   6.4817   9.2674   9.9397  11.2790
    13.3250

          k =-0.2803 0.0000 0.3312     band energies (ev):

    -5.8783  -0.7777   2.7914   3.9260   5.2771   9.9463  11.7322  11.8432
    13.6803

          k = 0.1402 0.7283 0.0473     band energies (ev):

    -4.3308  -2.7028   1.7718   2.7456   6.0299   9.7667  12.2883  13.4263
    13.8219

          k = 0.0000 0.4856 0.1420     band energies (ev):

    -5.1257  -2.3548   2.6498   4.6979   5.8600   9.2760  10.9524  11.9459
    13.5282

          k = 0.5607-0.0000-0.2366     band energies (ev):

    -4.6208  -2.1159   1.8203   3.3910   4.0364   9.5316  12.7525  14.1745
    14.6525

          k = 0.0000 0.0000 0.4259     band energies (ev):

    -6.1078  -1.6282   5.6065   5.6065   6.7897   8.4087   8.4087   9.4963
    15.4684

          k = 0.4205 0.7283 0.1420     band energies (ev):

    -5.1328  -2.1300   1.9983   4.4756   5.8564   9.9453  10.1495  12.9304
    15.0611

     the Fermi energy is     7.9398 ev

     total energy              =     -25.49927210 Ry
     Harris-Foulkes estimate   =     -25.49927285 Ry
     estimated scf accuracy    <       0.00000121 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-08,  avg # of iterations =  2.2

     total cpu time spent up to now is        6.1 secs

          k = 0.0000 0.0000 0.1420     band energies (ev):

    -7.2308   1.5492   5.4453   5.4453   6.3368   9.6755  10.3308  10.3308
    14.4395

          k =-0.1402-0.2428 0.2366     band energies (ev):

    -6.2302  -0.9979   3.8043   5.4262   7.8746   8.1036   9.0051  11.6481
    13.7356

          k = 0.2803 0.4856-0.0473     band energies (ev):

    -4.7206  -3.3189   4.3988   4.5429   6.0975   9.0594   9.5785  10.1948
    15.3737

          k = 0.1402 0.2428 0.0473     band energies (ev):

    -6.6496  -0.0138   4.5712   5.1314   6.4798   9.2657   9.9368  11.2768
    13.3247

          k =-0.2803 0.0000 0.3312     band energies (ev):

    -5.8818  -0.7805   2.7888   3.9232   5.2764   9.9440  11.7289  11.8403
    13.6798

          k = 0.1402 0.7283 0.0473     band energies (ev):

    -4.3346  -2.7061   1.7701   2.7442   6.0281   9.7643  12.2863  13.4233
    13.8204

          k = 0.0000 0.4856 0.1420     band energies (ev):

    -5.1290  -2.3584   2.6473   4.6970   5.8577   9.2747  10.9497  11.9431
    13.5273

          k = 0.5607-0.0000-0.2366     band energies (ev):

    -4.6243  -2.1198   1.8197   3.3883   4.0352   9.5299  12.7499  14.1733
    14.6493

          k = 0.0000 0.0000 0.4259     band energies (ev):

    -6.1116  -1.6295   5.6029   5.6029   6.7860   8.4070   8.4070   9.4956
    15.4677

          k = 0.4205 0.7283 0.1420     band energies (ev):

    -5.1370  -2.1316   1.9961   4.4726   5.8551   9.9431  10.1464  12.9272
    15.0608

     the Fermi energy is     7.9372 ev

     total energy              =     -25.49927238 Ry
     Harris-Foulkes estimate   =     -25.49927249 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.13E-09,  avg # of iterations =  1.7

     total cpu time spent up to now is        6.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1420 (   531 PWs)   bands (ev):

    -7.2300   1.5499   5.4462   5.4462   6.3374   9.6763  10.3314  10.3314
    14.4396

          k =-0.1402-0.2428 0.2366 (   522 PWs)   bands (ev):

    -6.2294  -0.9972   3.8047   5.4272   7.8753   8.1040   9.0054  11.6487
    13.7359

          k = 0.2803 0.4856-0.0473 (   520 PWs)   bands (ev):

    -4.7197  -3.3181   4.3992   4.5438   6.0979   9.0600   9.5788  10.1951
    15.3737

          k = 0.1402 0.2428 0.0473 (   525 PWs)   bands (ev):

    -6.6488  -0.0129   4.5720   5.1318   6.4802   9.2661   9.9376  11.2773
    13.3248

          k =-0.2803 0.0000 0.3312 (   519 PWs)   bands (ev):

    -5.8809  -0.7798   2.7895   3.9239   5.2765   9.9447  11.7297  11.8411
    13.6799

          k = 0.1402 0.7283 0.0473 (   510 PWs)   bands (ev):

    -4.3336  -2.7052   1.7705   2.7446   6.0285   9.7649  12.2869  13.4241
    13.8207

          k = 0.0000 0.4856 0.1420 (   521 PWs)   bands (ev):

    -5.1281  -2.3575   2.6479   4.6972   5.8583   9.2750  10.9504  11.9438
    13.5275

          k = 0.5607-0.0000-0.2366 (   510 PWs)   bands (ev):

    -4.6234  -2.1188   1.8198   3.3890   4.0354   9.5304  12.7505  14.1736
    14.6501

          k = 0.0000 0.0000 0.4259 (   522 PWs)   bands (ev):

    -6.1106  -1.6292   5.6038   5.6038   6.7870   8.4074   8.4074   9.4957
    15.4679

          k = 0.4205 0.7283 0.1420 (   520 PWs)   bands (ev):

    -5.1359  -2.1312   1.9967   4.4734   5.8554   9.9436  10.1472  12.9280
    15.0609

     the Fermi energy is     7.9379 ev

!    total energy              =     -25.49927240 Ry
     Harris-Foulkes estimate   =     -25.49927240 Ry
     estimated scf accuracy    <          5.0E-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   -0.00429010
     atom    2 type  1   force =     0.00000000    0.00000000    0.00429010

     Total force =     0.006067     Total SCF correction =     0.000065


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -4.13
  -0.00001622  -0.00000000   0.00000000         -2.39     -0.00      0.00
   0.00000000  -0.00001622   0.00000000          0.00     -2.39      0.00
   0.00000000   0.00000000  -0.00005179          0.00      0.00     -7.62


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

  new lattice vectors (alat unit) :
   0.594370973  -0.000000000   0.877095896
  -0.297185291   0.514740313   0.877095903
  -0.297185291  -0.514740313   0.877095903
  new unit-cell volume =    277.3515 (a.u.)^3
  new positions in cryst coord
As       0.272799426   0.272799417   0.272799417
As      -0.272799426  -0.272799417  -0.272799417
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.717813759
As      -0.000000112   0.000000000  -0.717813759

     Ekin =     0.00077791 Ry    T =  519.1 K  Etot =   -25.49849450
     new unit-cell volume =    277.35153 a.u.^3 (    41.09926 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.594370973  -0.000000000   0.877095896
  -0.297185291   0.514740313   0.877095903
  -0.297185291  -0.514740313   0.877095903

ATOMIC_POSITIONS (crystal)
As       0.272799426   0.272799417   0.272799417
As      -0.272799426  -0.272799417  -0.272799417



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.95548, renormalised to   10.00000

     total cpu time spent up to now is        6.3 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 =  3.5

     total cpu time spent up to now is        6.4 secs

          k = 0.0000 0.0000 0.1425     band energies (ev):

    -7.1842   1.6061   5.5123   5.5123   6.3921   9.8026  10.4086  10.4086
    14.4720

          k =-0.1402-0.2428 0.2375     band energies (ev):

    -6.1768  -0.9563   3.8745   5.5315   7.9375   8.1661   8.9996  11.7182
    13.8230

          k = 0.2804 0.4857-0.0475     band energies (ev):

    -4.6624  -3.2770   4.4667   4.6336   6.1447   9.1522   9.5850  10.2545
    15.4693

          k = 0.1402 0.2428 0.0475     band energies (ev):

    -6.6049   0.0478   4.6401   5.1925   6.5591   9.2989  10.0573  11.3296
    13.3722

          k =-0.2804 0.0000 0.3325     band energies (ev):

    -5.8198  -0.7385   2.8652   3.9771   5.2858  10.0579  11.7988  11.9056
    13.6906

          k = 0.1402 0.7285 0.0475     band energies (ev):

    -4.2630  -2.6602   1.8140   2.7887   6.0847   9.8062  12.3768  13.5240
    13.8782

          k = 0.0000 0.4857 0.1425     band energies (ev):

    -5.0788  -2.3019   2.7211   4.7238   5.9492   9.3018  11.0156  12.0391
    13.5995

          k = 0.5608-0.0000-0.2375     band energies (ev):

    -4.5662  -2.0413   1.8333   3.4441   4.0667   9.6512  12.8081  14.1935
    14.7256

          k = 0.0000 0.0000 0.4275     band energies (ev):

    -6.0346  -1.6201   5.6809   5.6809   6.8724   8.4317   8.4317   9.5291
    15.5668

          k = 0.4206 0.7285 0.1425     band energies (ev):

    -5.0459  -2.1279   2.0543   4.5413   5.8826   9.9709  10.2334  13.0203
    15.1205

     the Fermi energy is     8.0001 ev

     total energy              =     -25.49938883 Ry
     Harris-Foulkes estimate   =     -25.47370616 Ry
     estimated scf accuracy    <       0.00001302 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.5 secs

          k = 0.0000 0.0000 0.1425     band energies (ev):

    -7.1775   1.6119   5.5221   5.5221   6.3946   9.8096  10.4118  10.4118
    14.4544

          k =-0.1402-0.2428 0.2375     band energies (ev):

    -6.1686  -0.9495   3.8723   5.5444   7.9400   8.1639   8.9919  11.7216
    13.8107

          k = 0.2804 0.4857-0.0475     band energies (ev):

    -4.6519  -3.2709   4.4618   4.6426   6.1410   9.1536   9.5776  10.2494
    15.4511

          k = 0.1402 0.2428 0.0475     band energies (ev):

    -6.5982   0.0596   4.6475   5.1911   6.5576   9.2961  10.0627  11.3296
    13.3543

          k =-0.2804 0.0000 0.3325     band energies (ev):

    -5.8099  -0.7331   2.8679   3.9816   5.2748  10.0574  11.8083  11.9111
    13.6774

          k = 0.1402 0.7285 0.0475     band energies (ev):

    -4.2500  -2.6517   1.8092   2.7819   6.0825   9.8089  12.3737  13.5303
    13.8731

          k = 0.0000 0.4857 0.1425     band energies (ev):

    -5.0704  -2.2912   2.7233   4.7134   5.9502   9.2953  11.0208  12.0436
    13.5870

          k = 0.5608-0.0000-0.2375     band energies (ev):

    -4.5554  -2.0278   1.8207   3.4479   4.0598   9.6449  12.8119  14.1857
    14.7345

          k = 0.0000 0.0000 0.4275     band energies (ev):

    -6.0225  -1.6260   5.6914   5.6914   6.8843   8.4284   8.4284   9.5181
    15.5534

          k = 0.4206 0.7285 0.1425     band energies (ev):

    -5.0303  -2.1314   2.0534   4.5475   5.8764   9.9716  10.2411  13.0287
    15.1032

     the Fermi energy is     8.0026 ev

     total energy              =     -25.49940541 Ry
     Harris-Foulkes estimate   =     -25.49941055 Ry
     estimated scf accuracy    <       0.00001250 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.6 secs

          k = 0.0000 0.0000 0.1425     band energies (ev):

    -7.1809   1.6101   5.5180   5.5180   6.3925   9.8058  10.4088  10.4088
    14.4547

          k =-0.1402-0.2428 0.2375     band energies (ev):

    -6.1723  -0.9521   3.8705   5.5394   7.9368   8.1633   8.9918  11.7190
    13.8094

          k = 0.2804 0.4857-0.0475     band energies (ev):

    -4.6560  -3.2738   4.4608   4.6383   6.1397   9.1512   9.5774  10.2485
    15.4510

          k = 0.1402 0.2428 0.0475     band energies (ev):

    -6.6016   0.0559   4.6437   5.1896   6.5563   9.2948  10.0586  11.3278
    13.3544

          k =-0.2804 0.0000 0.3325     band energies (ev):

    -5.8140  -0.7352   2.8646   3.9784   5.2754  10.0540  11.8047  11.9081
    13.6779

          k = 0.1402 0.7285 0.0475     band energies (ev):

    -4.2545  -2.6550   1.8075   2.7810   6.0813   9.8064  12.3710  13.5272
    13.8720

          k = 0.0000 0.4857 0.1425     band energies (ev):

    -5.0740  -2.2949   2.7200   4.7137   5.9483   9.2945  11.0179  12.0403
    13.5863

          k = 0.5608-0.0000-0.2375     band energies (ev):

    -4.5594  -2.0323   1.8211   3.4447   4.0593   9.6423  12.8097  14.1854
    14.7316

          k = 0.0000 0.0000 0.4275     band energies (ev):

    -6.0271  -1.6259   5.6870   5.6870   6.8788   8.4269   8.4269   9.5195
    15.5521

          k = 0.4206 0.7285 0.1425     band energies (ev):

    -5.0356  -2.1317   2.0507   4.5438   5.8755   9.9697  10.2377  13.0252
    15.1032

     the Fermi energy is     7.9995 ev

     total energy              =     -25.49940503 Ry
     Harris-Foulkes estimate   =     -25.49940626 Ry
     estimated scf accuracy    <       0.00000209 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.09E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1425 (   531 PWs)   bands (ev):

    -7.1843   1.6069   5.5142   5.5142   6.3899   9.8025  10.4059  10.4059
    14.4545

          k =-0.1402-0.2428 0.2375 (   522 PWs)   bands (ev):

    -6.1759  -0.9554   3.8683   5.5351   7.9340   8.1613   8.9904  11.7161
    13.8083

          k = 0.2804 0.4857-0.0475 (   520 PWs)   bands (ev):

    -4.6599  -3.2771   4.4590   4.6346   6.1379   9.1486   9.5760  10.2467
    15.4507

          k = 0.1402 0.2428 0.0475 (   525 PWs)   bands (ev):

    -6.6049   0.0519   4.6402   5.1874   6.5542   9.2928  10.0555  11.3253
    13.3541

          k =-0.2804 0.0000 0.3325 (   519 PWs)   bands (ev):

    -5.8178  -0.7383   2.8617   3.9753   5.2745  10.0515  11.8010  11.9049
    13.6772

          k = 0.1402 0.7285 0.0475 (   510 PWs)   bands (ev):

    -4.2587  -2.6585   1.8057   2.7795   6.0792   9.8037  12.3689  13.5239
    13.8701

          k = 0.0000 0.4857 0.1425 (   521 PWs)   bands (ev):

    -5.0776  -2.2988   2.7173   4.7127   5.9458   9.2930  11.0148  12.0372
    13.5853

          k = 0.5608-0.0000-0.2375 (   510 PWs)   bands (ev):

    -4.5633  -2.0366   1.8204   3.4417   4.0579   9.6405  12.8067  14.1840
    14.7280

          k = 0.0000 0.0000 0.4275 (   522 PWs)   bands (ev):

    -6.0312  -1.6275   5.6831   5.6831   6.8748   8.4250   8.4250   9.5187
    15.5513

          k = 0.4206 0.7285 0.1425 (   520 PWs)   bands (ev):

    -5.0402  -2.1336   2.0483   4.5405   5.8740   9.9672  10.2343  13.0217
    15.1029

     the Fermi energy is     7.9967 ev

!    total energy              =     -25.49940546 Ry
     Harris-Foulkes estimate   =     -25.49940552 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   -0.00080220
     atom    2 type  1   force =     0.00000000    0.00000000    0.00080220

     Total force =     0.001134     Total SCF correction =     0.000240
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -4.46
  -0.00002303   0.00000000   0.00000000         -3.39      0.00      0.00
  -0.00000000  -0.00002303   0.00000000         -0.00     -3.39      0.00
   0.00000000   0.00000000  -0.00004485          0.00      0.00     -6.60


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

  new lattice vectors (alat unit) :
   0.594053413  -0.000000000   0.873193455
  -0.297026511   0.514465297   0.873193461
  -0.297026511  -0.514465297   0.873193461
  new unit-cell volume =    275.8225 (a.u.)^3
  new positions in cryst coord
As       0.271967078   0.271967069   0.271967069
As      -0.271967078  -0.271967069  -0.271967069
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.712439604
As      -0.000000112   0.000000000  -0.712439604

     Ekin =     0.00091068 Ry    T =  474.8 K  Etot =   -25.49849478
     new unit-cell volume =    275.82254 a.u.^3 (    40.87268 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.594053413  -0.000000000   0.873193455
  -0.297026511   0.514465297   0.873193461
  -0.297026511  -0.514465297   0.873193461

ATOMIC_POSITIONS (crystal)
As       0.271967078   0.271967069   0.271967069
As      -0.271967078  -0.271967069  -0.271967069



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.94457, renormalised to   10.00000

     total cpu time spent up to now is        6.8 secs

     per-process dynamical memory:     6.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.6

     total cpu time spent up to now is        6.9 secs

          k = 0.0000 0.0000 0.1432     band energies (ev):

    -7.1330   1.6817   5.5914   5.5914   6.4617   9.9476  10.5004  10.5004
    14.5037

          k =-0.1403-0.2430 0.2386     band energies (ev):

    -6.1167  -0.9021   3.9509   5.6531   8.0118   8.2417   8.9980  11.8064
    13.9133

          k = 0.2806 0.4859-0.0477     band energies (ev):

    -4.5946  -3.2269   4.5409   4.7360   6.1994   9.2593   9.5981  10.3277
    15.5697

          k = 0.1403 0.2430 0.0477     band energies (ev):

    -6.5552   0.1267   4.7189   5.2616   6.6508   9.3425  10.1960  11.3965
    13.4183

          k =-0.2806 0.0000 0.3340     band energies (ev):

    -5.7493  -0.6830   2.9496   4.0379   5.2961  10.1826  11.8898  11.9877
    13.7051

          k = 0.1403 0.7289 0.0477     band energies (ev):

    -4.1786  -2.6035   1.8580   2.8350   6.1507   9.8620  12.4772  13.6446
    13.9491

          k = 0.0000 0.4859 0.1432     band energies (ev):

    -5.0209  -2.2326   2.8010   4.7517   6.0537   9.3374  11.1001  12.1519
    13.6751

          k = 0.5611-0.0000-0.2386     band energies (ev):

    -4.4976  -1.9470   1.8441   3.5059   4.1023   9.7790  12.8852  14.2235
    14.8280

          k = 0.0000 0.0000 0.4295     band energies (ev):

    -5.9473  -1.6061   5.7717   5.7717   6.9771   8.4624   8.4624   9.5688
    15.6729

          k = 0.4208 0.7289 0.1432     band energies (ev):

    -4.9400  -2.1201   2.1156   4.6187   5.9148  10.0101  10.3390  13.1334
    15.1843

     the Fermi energy is     8.0745 ev

     total energy              =     -25.49941470 Ry
     Harris-Foulkes estimate   =     -25.46715169 Ry
     estimated scf accuracy    <       0.00001510 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.0 secs

          k = 0.0000 0.0000 0.1432     band energies (ev):

    -7.1256   1.6899   5.6024   5.6024   6.4651   9.9553  10.5038  10.5038
    14.4821

          k =-0.1403-0.2430 0.2386     band energies (ev):

    -6.1075  -0.8935   3.9483   5.6676   8.0135   8.2405   8.9893  11.8103
    13.8974

          k = 0.2806 0.4859-0.0477     band energies (ev):

    -4.5827  -3.2197   4.5353   4.7457   6.1951   9.2608   9.5901  10.3224
    15.5474

          k = 0.1403 0.2430 0.0477     band energies (ev):

    -6.5476   0.1410   4.7269   5.2602   6.6496   9.3399  10.2011  11.3968
    13.3961

          k =-0.2806 0.0000 0.3340     band energies (ev):

    -5.7382  -0.6758   2.9521   4.0425   5.2836  10.1801  11.9011  11.9942
    13.6900

          k = 0.1403 0.7289 0.0477     band energies (ev):

    -4.1637  -2.5935   1.8516   2.8269   6.1487   9.8651  12.4719  13.6519
    13.9442

          k = 0.0000 0.4859 0.1432     band energies (ev):

    -5.0113  -2.2200   2.8027   4.7398   6.0554   9.3302  11.1063  12.1567
    13.6595

          k = 0.5611-0.0000-0.2386     band energies (ev):

    -4.4851  -1.9311   1.8295   3.5097   4.0946   9.7694  12.8903  14.2152
    14.8397

          k = 0.0000 0.0000 0.4295     band energies (ev):

    -5.9337  -1.6117   5.7834   5.7834   6.9898   8.4583   8.4583   9.5569
    15.6557

          k = 0.4208 0.7289 0.1432     band energies (ev):

    -4.9221  -2.1233   2.1135   4.6251   5.9076  10.0113  10.3479  13.1434
    15.1630

     the Fermi energy is     8.0762 ev

     total energy              =     -25.49943827 Ry
     Harris-Foulkes estimate   =     -25.49944506 Ry
     estimated scf accuracy    <       0.00001723 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.0 secs

          k = 0.0000 0.0000 0.1432     band energies (ev):

    -7.1294   1.6878   5.5980   5.5980   6.4627   9.9510  10.5005  10.5005
    14.4824

          k =-0.1403-0.2430 0.2386     band energies (ev):

    -6.1116  -0.8965   3.9462   5.6621   8.0101   8.2396   8.9891  11.8074
    13.8959

          k = 0.2806 0.4859-0.0477     band energies (ev):

    -4.5872  -3.2230   4.5341   4.7410   6.1936   9.2581   9.5898  10.3213
    15.5474

          k = 0.1403 0.2430 0.0477     band energies (ev):

    -6.5514   0.1369   4.7227   5.2585   6.6481   9.3384  10.1965  11.3948
    13.3963

          k =-0.2806 0.0000 0.3340     band energies (ev):

    -5.7427  -0.6781   2.9484   4.0389   5.2843  10.1764  11.8971  11.9909
    13.6905

          k = 0.1403 0.7289 0.0477     band energies (ev):

    -4.1687  -2.5970   1.8497   2.8258   6.1473   9.8623  12.4690  13.6484
    13.9428

          k = 0.0000 0.4859 0.1432     band energies (ev):

    -5.0153  -2.2241   2.7990   4.7401   6.0532   9.3293  11.1031  12.1530
    13.6587

          k = 0.5611-0.0000-0.2386     band energies (ev):

    -4.4895  -1.9362   1.8299   3.5062   4.0939   9.7666  12.8877  14.2147
    14.8363

          k = 0.0000 0.0000 0.4295     band energies (ev):

    -5.9388  -1.6116   5.7786   5.7786   6.9837   8.4567   8.4567   9.5583
    15.6543

          k = 0.4208 0.7289 0.1432     band energies (ev):

    -4.9280  -2.1236   2.1106   4.6211   5.9066  10.0092  10.3442  13.1395
    15.1629

     the Fermi energy is     8.0728 ev

     total energy              =     -25.49943774 Ry
     Harris-Foulkes estimate   =     -25.49943933 Ry
     estimated scf accuracy    <       0.00000325 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.25E-08,  avg # of iterations =  1.4

     total cpu time spent up to now is        7.1 secs

          k = 0.0000 0.0000 0.1432     band energies (ev):

    -7.1323   1.6849   5.5947   5.5947   6.4604   9.9482  10.4980  10.4980
    14.4822

          k =-0.1403-0.2430 0.2386     band energies (ev):

    -6.1147  -0.8994   3.9443   5.6584   8.0078   8.2377   8.9879  11.8048
    13.8950

          k = 0.2806 0.4859-0.0477     band energies (ev):

    -4.5905  -3.2258   4.5325   4.7378   6.1919   9.2559   9.5885  10.3196
    15.5471

          k = 0.1403 0.2430 0.0477     band energies (ev):

    -6.5543   0.1334   4.7198   5.2566   6.6461   9.3365  10.1938  11.3926
    13.3961

          k =-0.2806 0.0000 0.3340     band energies (ev):

    -5.7460  -0.6809   2.9459   4.0362   5.2834  10.1744  11.8938  11.9881
    13.6898

          k = 0.1403 0.7289 0.0477     band energies (ev):

    -4.1723  -2.6001   1.8481   2.8244   6.1454   9.8599  12.4672  13.6456
    13.9410

          k = 0.0000 0.4859 0.1432     band energies (ev):

    -5.0184  -2.2275   2.7967   4.7391   6.0509   9.3278  11.1003  12.1503
    13.6578

          k = 0.5611-0.0000-0.2386     band energies (ev):

    -4.4928  -1.9399   1.8292   3.5036   4.0926   9.7652  12.8851  14.2134
    14.8331

          k = 0.0000 0.0000 0.4295     band energies (ev):

    -5.9424  -1.6131   5.7752   5.7752   6.9803   8.4550   8.4550   9.5575
    15.6536

          k = 0.4208 0.7289 0.1432     band energies (ev):

    -4.9320  -2.1254   2.1086   4.6183   5.9052  10.0070  10.3412  13.1364
    15.1627

     the Fermi energy is     8.0704 ev

     total energy              =     -25.49943800 Ry
     Harris-Foulkes estimate   =     -25.49943808 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1432 (   531 PWs)   bands (ev):

    -7.1332   1.6841   5.5937   5.5937   6.4597   9.9473  10.4972  10.4972
    14.4822

          k =-0.1403-0.2430 0.2386 (   522 PWs)   bands (ev):

    -6.1156  -0.9003   3.9438   5.6573   8.0071   8.2372   8.9876  11.8041
    13.8948

          k = 0.2806 0.4859-0.0477 (   520 PWs)   bands (ev):

    -4.5915  -3.2266   4.5321   4.7369   6.1914   9.2552   9.5881  10.3192
    15.5470

          k = 0.1403 0.2430 0.0477 (   525 PWs)   bands (ev):

    -6.5552   0.1323   4.7189   5.2561   6.6456   9.3360  10.1930  11.3920
    13.3960

          k =-0.2806 0.0000 0.3340 (   519 PWs)   bands (ev):

    -5.7469  -0.6817   2.9452   4.0354   5.2833  10.1737  11.8929  11.9873
    13.6897

          k = 0.1403 0.7289 0.0477 (   510 PWs)   bands (ev):

    -4.1734  -2.6011   1.8476   2.8240   6.1449   9.8592  12.4666  13.6447
    13.9405

          k = 0.0000 0.4859 0.1432 (   521 PWs)   bands (ev):

    -5.0194  -2.2285   2.7959   4.7389   6.0503   9.3275  11.0995  12.1495
    13.6575

          k = 0.5611-0.0000-0.2386 (   510 PWs)   bands (ev):

    -4.4938  -1.9411   1.8290   3.5028   4.0923   9.7647  12.8843  14.2130
    14.8322

          k = 0.0000 0.0000 0.4295 (   522 PWs)   bands (ev):

    -5.9434  -1.6135   5.7742   5.7742   6.9792   8.4545   8.4545   9.5573
    15.6533

          k = 0.4208 0.7289 0.1432 (   520 PWs)   bands (ev):

    -4.9332  -2.1258   2.1080   4.6174   5.9048  10.0064  10.3403  13.1355
    15.1626

     the Fermi energy is     8.0698 ev

!    total energy              =     -25.49943809 Ry
     Harris-Foulkes estimate   =     -25.49943811 Ry
     estimated scf accuracy    <       0.00000003 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    0.00242122
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00242122

     Total force =     0.003424     Total SCF correction =     0.000142


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -4.07
  -0.00002463  -0.00000000   0.00000000         -3.62     -0.00      0.00
  -0.00000000  -0.00002463   0.00000000         -0.00     -3.62      0.00
   0.00000000   0.00000000  -0.00003382          0.00      0.00     -4.97


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

  new lattice vectors (alat unit) :
   0.593557723  -0.000000000   0.868959381
  -0.296778666   0.514036017   0.868959387
  -0.296778666  -0.514036017   0.868959387
  new unit-cell volume =    274.0272 (a.u.)^3
  new positions in cryst coord
As       0.271994460   0.271994451   0.271994451
As      -0.271994460  -0.271994451  -0.271994451
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.709056401
As      -0.000000112   0.000000000  -0.709056401

     Ekin =     0.00094111 Ry    T =  438.0 K  Etot =   -25.49849698
     new unit-cell volume =    274.02721 a.u.^3 (    40.60664 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593557723  -0.000000000   0.868959381
  -0.296778666   0.514036017   0.868959387
  -0.296778666  -0.514036017   0.868959387

ATOMIC_POSITIONS (crystal)
As       0.271994460   0.271994451   0.271994451
As      -0.271994460  -0.271994451  -0.271994451



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.93449, renormalised to   10.00000

     total cpu time spent up to now is        7.3 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 =  3.1

     total cpu time spent up to now is        7.4 secs

          k = 0.0000-0.0000 0.1439     band energies (ev):

    -7.1000   1.7977   5.6456   5.6456   6.5651  10.0439  10.5933  10.5933
    14.5718

          k =-0.1404-0.2432 0.2398     band energies (ev):

    -6.0769  -0.8320   4.0292   5.7194   8.0906   8.3421   9.0705  11.9282
    13.9903

          k = 0.2808 0.4863-0.0480     band energies (ev):

    -4.5494  -3.1758   4.6258   4.7949   6.2762   9.3632   9.6833  10.4644
    15.7099

          k = 0.1404 0.2432 0.0480     band energies (ev):

    -6.5216   0.2077   4.7704   5.3519   6.7464   9.4545  10.2925  11.5064
    13.5148

          k =-0.2808 0.0000 0.3357     band energies (ev):

    -5.7033  -0.5972   3.0065   4.0788   5.3624  10.2577  11.9962  12.0864
    13.7976

          k = 0.1404 0.7295 0.0480     band energies (ev):

    -4.1212  -2.5457   1.8989   2.8954   6.2340   9.9504  12.5608  13.7726
    14.0702

          k = 0.0000 0.4863 0.1439     band energies (ev):

    -4.9790  -2.1711   2.8538   4.8186   6.1548   9.4456  11.2140  12.2523
    13.7672

          k = 0.5616-0.0000-0.2398     band energies (ev):

    -4.4460  -1.8763   1.8949   3.5461   4.1734   9.8604  13.0087  14.3429
    14.9795

          k = 0.0000 0.0000 0.4316     band energies (ev):

    -5.8955  -1.5324   5.8244   5.8244   7.0505   8.5245   8.5245   9.6518
    15.7878

          k = 0.4212 0.7295 0.1439     band energies (ev):

    -4.8787  -2.0562   2.1574   4.6668   5.9769  10.0875  10.4328  13.2385
    15.2915

     the Fermi energy is     8.1533 ev

     total energy              =     -25.49942959 Ry
     Harris-Foulkes estimate   =     -25.46106847 Ry
     estimated scf accuracy    <       0.00001520 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.5 secs

          k = 0.0000-0.0000 0.1439     band energies (ev):

    -7.0909   1.8127   5.6588   5.6588   6.5711  10.0514  10.5976  10.5976
    14.5478

          k =-0.1404-0.2432 0.2398     band energies (ev):

    -6.0660  -0.8189   4.0274   5.7350   8.0914   8.3458   9.0648  11.9343
    13.9706

          k = 0.2808 0.4863-0.0480     band energies (ev):

    -4.5353  -3.1656   4.6218   4.8052   6.2732   9.3659   9.6783  10.4615
    15.6848

          k = 0.1404 0.2432 0.0480     band energies (ev):

    -6.5122   0.2265   4.7796   5.3528   6.7483   9.4548  10.2953  11.5096
    13.4903

          k =-0.2808 0.0000 0.3357     band energies (ev):

    -5.6904  -0.5844   3.0082   4.0842   5.3527  10.2517  12.0105  12.0955
    13.7841

          k = 0.1404 0.7295 0.0480     band energies (ev):

    -4.1038  -2.5320   1.8919   2.8880   6.2352   9.9554  12.5521  13.7828
    14.0677

          k = 0.0000 0.4863 0.1439     band energies (ev):

    -4.9672  -2.1550   2.8545   4.8091   6.1595   9.4400  11.2228  12.2571
    13.7500

          k = 0.5616-0.0000-0.2398     band energies (ev):

    -4.4308  -1.8576   1.8818   3.5505   4.1675   9.8461  13.0181  14.3371
    14.9966

          k = 0.0000 0.0000 0.4316     band energies (ev):

    -5.8805  -1.5329   5.8375   5.8375   7.0609   8.5216   8.5216   9.6449
    15.7656

          k = 0.4212 0.7295 0.1439     band energies (ev):

    -4.8593  -2.0540   2.1543   4.6739   5.9708  10.0918  10.4439  13.2509
    15.2670

     the Fermi energy is     8.1541 ev

     total energy              =     -25.49946014 Ry
     Harris-Foulkes estimate   =     -25.49946654 Ry
     estimated scf accuracy    <       0.00001647 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.5 secs

          k = 0.0000-0.0000 0.1439     band energies (ev):

    -7.0948   1.8100   5.6543   5.6543   6.5684  10.0472  10.5942  10.5942
    14.5480

          k =-0.1404-0.2432 0.2398     band energies (ev):

    -6.0702  -0.8223   4.0252   5.7295   8.0880   8.3444   9.0643  11.9311
    13.9692

          k = 0.2808 0.4863-0.0480     band energies (ev):

    -4.5399  -3.1691   4.6203   4.8005   6.2714   9.3631   9.6776  10.4600
    15.6846

          k = 0.1404 0.2432 0.0480     band energies (ev):

    -6.5161   0.2222   4.7754   5.3508   6.7465   9.4529  10.2909  11.5073
    13.4903

          k =-0.2808 0.0000 0.3357     band energies (ev):

    -5.6949  -0.5872   3.0045   4.0806   5.3528  10.2481  12.0062  12.0921
    13.7842

          k = 0.1404 0.7295 0.0480     band energies (ev):

    -4.1089  -2.5358   1.8899   2.8867   6.2335   9.9524  12.5493  13.7791
    14.0660

          k = 0.0000 0.4863 0.1439     band energies (ev):

    -4.9714  -2.1593   2.8509   4.8090   6.1570   9.4387  11.2193  12.2534
    13.7490

          k = 0.5616-0.0000-0.2398     band energies (ev):

    -4.4353  -1.8628   1.8819   3.5469   4.1666   9.8434  13.0152  14.3362
    14.9929

          k = 0.0000 0.0000 0.4316     band energies (ev):

    -5.8856  -1.5334   5.8327   5.8327   7.0550   8.5198   8.5198   9.6457
    15.7641

          k = 0.4212 0.7295 0.1439     band energies (ev):

    -4.8651  -2.0549   2.1514   4.6698   5.9695  10.0894  10.4400  13.2469
    15.2668

     the Fermi energy is     8.1506 ev

     total energy              =     -25.49945989 Ry
     Harris-Foulkes estimate   =     -25.49946105 Ry
     estimated scf accuracy    <       0.00000340 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.40E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.6 secs

          k = 0.0000-0.0000 0.1439     band energies (ev):

    -7.0967   1.8080   5.6522   5.6522   6.5668  10.0454  10.5926  10.5926
    14.5478

          k =-0.1404-0.2432 0.2398     band energies (ev):

    -6.0721  -0.8243   4.0239   5.7273   8.0865   8.3429   9.0633  11.9295
    13.9686

          k = 0.2808 0.4863-0.0480     band energies (ev):

    -4.5421  -3.1710   4.6192   4.7986   6.2702   9.3615   9.6766  10.4588
    15.6844

          k = 0.1404 0.2432 0.0480     band energies (ev):

    -6.5180   0.2198   4.7736   5.3494   6.7451   9.4516  10.2893  11.5058
    13.4900

          k =-0.2808 0.0000 0.3357     band energies (ev):

    -5.6970  -0.5892   3.0030   4.0789   5.3521  10.2470  12.0041  12.0902
    13.7835

          k = 0.1404 0.7295 0.0480     band energies (ev):

    -4.1112  -2.5379   1.8889   2.8857   6.2321   9.9508  12.5483  13.7772
    14.0647

          k = 0.0000 0.4863 0.1439     band energies (ev):

    -4.9734  -2.1615   2.8495   4.8082   6.1555   9.4377  11.2175  12.2517
    13.7484

          k = 0.5616-0.0000-0.2398     band energies (ev):

    -4.4375  -1.8652   1.8812   3.5453   4.1656   9.8426  13.0134  14.3351
    14.9907

          k = 0.0000 0.0000 0.4316     band energies (ev):

    -5.8878  -1.5346   5.8306   5.8306   7.0530   8.5186   8.5187   9.6448
    15.7636

          k = 0.4212 0.7295 0.1439     band energies (ev):

    -4.8676  -2.0562   2.1501   4.6681   5.9685  10.0879  10.4380  13.2449
    15.2666

     the Fermi energy is     8.1492 ev

     total energy              =     -25.49945947 Ry
     Harris-Foulkes estimate   =     -25.49946003 Ry
     estimated scf accuracy    <       0.00000095 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.49E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        7.6 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1439 (   531 PWs)   bands (ev):

    -7.0989   1.8057   5.6498   5.6498   6.5650  10.0433  10.5907  10.5907
    14.5476

          k =-0.1404-0.2432 0.2398 (   522 PWs)   bands (ev):

    -6.0745  -0.8265   4.0225   5.7245   8.0847   8.3414   9.0623  11.9275
    13.9679

          k = 0.2808 0.4863-0.0480 (   520 PWs)   bands (ev):

    -4.5446  -3.1732   4.6180   4.7962   6.2689   9.3598   9.6756  10.4575
    15.6841

          k = 0.1404 0.2432 0.0480 (   525 PWs)   bands (ev):

    -6.5202   0.2171   4.7713   5.3480   6.7436   9.4501  10.2873  11.5041
    13.4898

          k =-0.2808 0.0000 0.3357 (   519 PWs)   bands (ev):

    -5.6995  -0.5914   3.0011   4.0769   5.3514  10.2454  12.0016  12.0881
    13.7829

          k = 0.1404 0.7295 0.0480 (   510 PWs)   bands (ev):

    -4.1140  -2.5402   1.8876   2.8847   6.2306   9.9489  12.5469  13.7749
    14.0633

          k = 0.0000 0.4863 0.1439 (   521 PWs)   bands (ev):

    -4.9757  -2.1641   2.8477   4.8075   6.1537   9.4365  11.2153  12.2497
    13.7477

          k = 0.5616-0.0000-0.2398 (   510 PWs)   bands (ev):

    -4.4401  -1.8680   1.8807   3.5434   4.1645   9.8415  13.0114  14.3340
    14.9881

          k = 0.0000 0.0000 0.4316 (   522 PWs)   bands (ev):

    -5.8905  -1.5358   5.8281   5.8281   7.0503   8.5173   8.5173   9.6441
    15.7630

          k = 0.4212 0.7295 0.1439 (   520 PWs)   bands (ev):

    -4.8706  -2.0576   2.1486   4.6659   5.9674  10.0862  10.4357  13.2425
    15.2663

     the Fermi energy is     8.1474 ev

!    total energy              =     -25.49945971 Ry
     Harris-Foulkes estimate   =     -25.49945973 Ry
     estimated scf accuracy    <       0.00000004 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    0.00072369
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00072369

     Total force =     0.001023     Total SCF correction =     0.000137
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    1.09
   0.00000429   0.00000000  -0.00000000          0.63      0.00     -0.00
  -0.00000000   0.00000429  -0.00000000         -0.00      0.63     -0.00
  -0.00000000  -0.00000000   0.00001371         -0.00     -0.00      2.02


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

  new lattice vectors (alat unit) :
   0.593651357  -0.000000000   0.870216702
  -0.296825483   0.514117107   0.870216707
  -0.296825483  -0.514117107   0.870216707
  new unit-cell volume =    274.5103 (a.u.)^3
  new positions in cryst coord
As       0.272035264   0.272035254   0.272035254
As      -0.272035264  -0.272035254  -0.272035254
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.710188876
As      -0.000000112   0.000000000  -0.710188876

     Ekin =     0.00027106 Ry    T =  405.0 K  Etot =   -25.49918865
     new unit-cell volume =    274.51030 a.u.^3 (    40.67823 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593651357  -0.000000000   0.870216702
  -0.296825483   0.514117107   0.870216707
  -0.296825483  -0.514117107   0.870216707

ATOMIC_POSITIONS (crystal)
As       0.272035264   0.272035254   0.272035254
As      -0.272035264  -0.272035254  -0.272035254



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.01760, 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 =  2.2

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

     Davidson diagonalization with overlap
     ethr =  1.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.0 secs

          k = 0.0000 0.0000 0.1436     band energies (ev):

    -7.1087   1.7761   5.6353   5.6353   6.5373  10.0142  10.5646  10.5646
    14.5258

          k =-0.1404-0.2431 0.2394     band energies (ev):

    -6.0859  -0.8439   3.9983   5.7049   8.0630   8.3138   9.0442  11.8948
    13.9415

          k = 0.2807 0.4863-0.0479     band energies (ev):

    -4.5569  -3.1866   4.5918   4.7784   6.2471   9.3298   9.6534  10.4192
    15.6393

          k = 0.1404 0.2431 0.0479     band energies (ev):

    -6.5299   0.1971   4.7566   5.3221   6.7153   9.4208  10.2575  11.4747
    13.4597

          k =-0.2807 0.0000 0.3352     band energies (ev):

    -5.7126  -0.6131   2.9828   4.0651   5.3328  10.2202  11.9750  12.0624
    13.7580

          k = 0.1404 0.7294 0.0479     band energies (ev):

    -4.1296  -2.5548   1.8738   2.8655   6.2068   9.9265  12.5210  13.7399
    14.0297

          k = 0.0000 0.4863 0.1436     band energies (ev):

    -4.9872  -2.1797   2.8305   4.7875   6.1237   9.4073  11.1856  12.2212
    13.7185

          k = 0.5615-0.0000-0.2394     band energies (ev):

    -4.4538  -1.8869   1.8647   3.5314   4.1438   9.8125  12.9794  14.3030
    14.9497

          k = 0.0000 0.0000 0.4309     band energies (ev):

    -5.9057  -1.5555   5.8134   5.8134   7.0309   8.5009   8.5009   9.6213
    15.7260

          k = 0.4211 0.7294 0.1436     band energies (ev):

    -4.8882  -2.0737   2.1345   4.6518   5.9500  10.0669  10.4108  13.2145
    15.2327

     the Fermi energy is     8.1256 ev

     total energy              =     -25.49946121 Ry
     Harris-Foulkes estimate   =     -25.50976480 Ry
     estimated scf accuracy    <       0.00000127 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        8.1 secs

          k = 0.0000 0.0000 0.1436     band energies (ev):

    -7.1113   1.7723   5.6315   5.6315   6.5357  10.0118  10.5633  10.5633
    14.5323

          k =-0.1404-0.2431 0.2394     band energies (ev):

    -6.0891  -0.8474   3.9987   5.7003   8.0625   8.3131   9.0460  11.8931
    13.9467

          k = 0.2807 0.4863-0.0479     band energies (ev):

    -4.5609  -3.1894   4.5930   4.7753   6.2480   9.3290   9.6550  10.4201
    15.6462

          k = 0.1404 0.2431 0.0479     band energies (ev):

    -6.5326   0.1920   4.7539   5.3219   6.7149   9.4208  10.2563  11.4739
    13.4663

          k =-0.2807 0.0000 0.3352     band energies (ev):

    -5.7164  -0.6163   2.9821   4.0635   5.3358  10.2215  11.9710  12.0598
    13.7620

          k = 0.1404 0.7294 0.0479     band energies (ev):

    -4.1345  -2.5586   1.8756   2.8675   6.2066   9.9250  12.5230  13.7370
    14.0305

          k = 0.0000 0.4863 0.1436     band energies (ev):

    -4.9906  -2.1842   2.8300   4.7904   6.1225   9.4090  11.1831  12.2197
    13.7231

          k = 0.5615-0.0000-0.2394     band energies (ev):

    -4.4581  -1.8922   1.8685   3.5300   4.1455   9.8160  12.9769  14.3048
    14.9452

          k = 0.0000 0.0000 0.4309     band energies (ev):

    -5.9101  -1.5550   5.8096   5.8096   7.0275   8.5017   8.5017   9.6237
    15.7317

          k = 0.4211 0.7294 0.1436     band energies (ev):

    -4.8938  -2.0739   2.1351   4.6496   5.9518  10.0658  10.4076  13.2110
    15.2393

     the Fermi energy is     8.1251 ev

     total energy              =     -25.49946359 Ry
     Harris-Foulkes estimate   =     -25.49946413 Ry
     estimated scf accuracy    <       0.00000137 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.1 secs

          k = 0.0000 0.0000 0.1436     band energies (ev):

    -7.1102   1.7730   5.6328   5.6328   6.5365  10.0131  10.5643  10.5643
    14.5323

          k =-0.1404-0.2431 0.2394     band energies (ev):

    -6.0879  -0.8465   3.9993   5.7019   8.0635   8.3134   9.0462  11.8940
    13.9471

          k = 0.2807 0.4863-0.0479     band energies (ev):

    -4.5596  -3.1885   4.5934   4.7767   6.2485   9.3298   9.6552  10.4205
    15.6462

          k = 0.1404 0.2431 0.0479     band energies (ev):

    -6.5315   0.1932   4.7551   5.3224   6.7154   9.4213  10.2576  11.4745
    13.4663

          k =-0.2807 0.0000 0.3352     band energies (ev):

    -5.7151  -0.6156   2.9832   4.0645   5.3357  10.2225  11.9722  12.0608
    13.7619

          k = 0.1404 0.7294 0.0479     band energies (ev):

    -4.1331  -2.5575   1.8761   2.8679   6.2071   9.9259  12.5238  13.7381
    14.0309

          k = 0.0000 0.4863 0.1436     band energies (ev):

    -4.9894  -2.1830   2.8311   4.7904   6.1231   9.4093  11.1841  12.2207
    13.7234

          k = 0.5615-0.0000-0.2394     band energies (ev):

    -4.4568  -1.8907   1.8684   3.5310   4.1458   9.8168  12.9777  14.3050
    14.9462

          k = 0.0000 0.0000 0.4309     band energies (ev):

    -5.9086  -1.5549   5.8110   5.8110   7.0292   8.5022   8.5022   9.6234
    15.7322

          k = 0.4211 0.7294 0.1436     band energies (ev):

    -4.8921  -2.0737   2.1359   4.6508   5.9521  10.0664  10.4087  13.2121
    15.2393

     the Fermi energy is     8.1261 ev

     total energy              =     -25.49946358 Ry
     Harris-Foulkes estimate   =     -25.49946367 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.69E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.1436 (   531 PWs)   bands (ev):

    -7.1098   1.7735   5.6333   5.6333   6.5369  10.0135  10.5647  10.5647
    14.5323

          k =-0.1404-0.2431 0.2394 (   522 PWs)   bands (ev):

    -6.0874  -0.8460   3.9996   5.7025   8.0639   8.3138   9.0464  11.8944
    13.9472

          k = 0.2807 0.4863-0.0479 (   520 PWs)   bands (ev):

    -4.5590  -3.1880   4.5937   4.7772   6.2487   9.3302   9.6554  10.4208
    15.6462

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

    -6.5310   0.1938   4.7556   5.3228   6.7157   9.4217  10.2580  11.4749
    13.4664

          k =-0.2807 0.0000 0.3352 (   519 PWs)   bands (ev):

    -5.7145  -0.6151   2.9835   4.0649   5.3358  10.2228  11.9727  12.0612
    13.7620

          k = 0.1404 0.7294 0.0479 (   510 PWs)   bands (ev):

    -4.1325  -2.5570   1.8764   2.8681   6.2074   9.9263  12.5241  13.7386
    14.0312

          k = 0.0000 0.4863 0.1436 (   521 PWs)   bands (ev):

    -4.9889  -2.1824   2.8314   4.7906   6.1235   9.4095  11.1846  12.2212
    13.7235

          k = 0.5615-0.0000-0.2394 (   510 PWs)   bands (ev):

    -4.4562  -1.8901   1.8686   3.5314   4.1460   9.8170  12.9782  14.3053
    14.9467

          k = 0.0000 0.0000 0.4309 (   522 PWs)   bands (ev):

    -5.9081  -1.5546   5.8115   5.8115   7.0297   8.5024   8.5024   9.6236
    15.7323

          k = 0.4211 0.7294 0.1436 (   520 PWs)   bands (ev):

    -4.8915  -2.0734   2.1362   4.6512   5.9524  10.0668  10.4092  13.2126
    15.2394

     the Fermi energy is     8.1265 ev

!    total energy              =     -25.49946354 Ry
     Harris-Foulkes estimate   =     -25.49946359 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    0.00095875
     atom    2 type  1   force =    -0.00000000   -0.00000000   -0.00095875

     Total force =     0.001356     Total SCF correction =     0.000212
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.02
  -0.00000115  -0.00000000   0.00000000         -0.17     -0.00      0.00
   0.00000000  -0.00000115  -0.00000000          0.00     -0.17     -0.00
   0.00000000   0.00000000   0.00000267          0.00      0.00      0.39


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

  new lattice vectors (alat unit) :
   0.593642561  -0.000000000   0.870246727
  -0.296821085   0.514109489   0.870246733
  -0.296821085  -0.514109489   0.870246733
  new unit-cell volume =    274.5116 (a.u.)^3
  new positions in cryst coord
As       0.272093332   0.272093322   0.272093322
As      -0.272093332  -0.272093322  -0.272093322
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.710364981
As      -0.000000112   0.000000000  -0.710364981

     Ekin =     0.00000242 Ry    T =  376.1 K  Etot =   -25.49946111
     new unit-cell volume =    274.51163 a.u.^3 (    40.67843 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593642561  -0.000000000   0.870246727
  -0.296821085   0.514109489   0.870246733
  -0.296821085  -0.514109489   0.870246733

ATOMIC_POSITIONS (crystal)
As       0.272093332   0.272093322   0.272093322
As      -0.272093332  -0.272093322  -0.272093322



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.00005, renormalised to   10.00000

     total cpu time spent up to now is        8.3 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 =  1.2

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

     Davidson diagonalization with overlap
     ethr =  2.28E-09,  avg # of iterations =  3.2

     total cpu time spent up to now is        8.4 secs

          k = 0.0000-0.0000 0.1436     band energies (ev):

    -7.1105   1.7755   5.6321   5.6321   6.5385  10.0100  10.5644  10.5644
    14.5341

          k =-0.1404-0.2431 0.2394     band energies (ev):

    -6.0883  -0.8450   3.9993   5.6991   8.0641   8.3146   9.0508  11.8959
    13.9459

          k = 0.2808 0.4863-0.0479     band energies (ev):

    -4.5600  -3.1877   4.5937   4.7746   6.2498   9.3294   9.6595  10.4237
    15.6472

          k = 0.1404 0.2431 0.0479     band energies (ev):

    -6.5316   0.1940   4.7541   5.3236   6.7152   9.4254  10.2549  11.4770
    13.4688

          k =-0.2808-0.0000 0.3352     band energies (ev):

    -5.7157  -0.6134   2.9818   4.0640   5.3390  10.2194  11.9735  12.0620
    13.7664

          k = 0.1404 0.7294 0.0479     band energies (ev):

    -4.1339  -2.5567   1.8762   2.8687   6.2080   9.9282  12.5227  13.7384
    14.0336

          k = 0.0000 0.4863 0.1436     band energies (ev):

    -4.9895  -2.1827   2.8298   4.7926   6.1226   9.4134  11.1860  12.2200
    13.7240

          k = 0.5615 0.0000-0.2394     band energies (ev):

    -4.4570  -1.8914   1.8708   3.5304   4.1478   9.8135  12.9805  14.3102
    14.9491

          k = 0.0000 0.0000 0.4309     band energies (ev):

    -5.9100  -1.5513   5.8094   5.8094   7.0281   8.5044   8.5044   9.6257
    15.7318

          k = 0.4211 0.7294 0.1436     band energies (ev):

    -4.8940  -2.0700   2.1351   4.6496   5.9540  10.0691  10.4083  13.2118
    15.2411

     the Fermi energy is     8.1268 ev

     total energy              =     -25.49946518 Ry
     Harris-Foulkes estimate   =     -25.49949373 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.5 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1436 (   531 PWs)   bands (ev):

    -7.1108   1.7757   5.6317   5.6317   6.5384  10.0096  10.5641  10.5641
    14.5342

          k =-0.1404-0.2431 0.2394 (   522 PWs)   bands (ev):

    -6.0886  -0.8450   3.9993   5.6985   8.0637   8.3150   9.0512  11.8957
    13.9457

          k = 0.2808 0.4863-0.0479 (   520 PWs)   bands (ev):

    -4.5604  -3.1879   4.5938   4.7741   6.2499   9.3292   9.6598  10.4239
    15.6473

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

    -6.5319   0.1938   4.7537   5.3237   6.7154   9.4255  10.2543  11.4771
    13.4689

          k =-0.2808-0.0000 0.3352 (   519 PWs)   bands (ev):

    -5.7161  -0.6133   2.9814   4.0637   5.3394  10.2189  11.9732  12.0619
    13.7668

          k = 0.1404 0.7294 0.0479 (   510 PWs)   bands (ev):

    -4.1343  -2.5568   1.8761   2.8688   6.2082   9.9280  12.5223  13.7382
    14.0337

          k = 0.0000 0.4863 0.1436 (   521 PWs)   bands (ev):

    -4.9898  -2.1830   2.8294   4.7930   6.1226   9.4136  11.1858  12.2196
    13.7240

          k = 0.5615 0.0000-0.2394 (   510 PWs)   bands (ev):

    -4.4573  -1.8919   1.8712   3.5301   4.1480   9.8131  12.9805  14.3105
    14.9490

          k = 0.0000 0.0000 0.4309 (   522 PWs)   bands (ev):

    -5.9105  -1.5508   5.8090   5.8090   7.0272   8.5044   8.5044   9.6264
    15.7316

          k = 0.4211 0.7294 0.1436 (   520 PWs)   bands (ev):

    -4.8947  -2.0696   2.1348   4.6493   5.9542  10.0691  10.4080  13.2115
    15.2412

     the Fermi energy is     8.1264 ev

!    total energy              =     -25.49946520 Ry
     Harris-Foulkes estimate   =     -25.49946522 Ry
     estimated scf accuracy    <       0.00000002 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    0.00060429
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00060429

     Total force =     0.000855     Total SCF correction =     0.000141
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.08
  -0.00000056  -0.00000000   0.00000000         -0.08     -0.00      0.00
   0.00000000  -0.00000056  -0.00000000          0.00     -0.08     -0.00
   0.00000000  -0.00000000   0.00000270          0.00     -0.00      0.40


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

  new lattice vectors (alat unit) :
   0.593629490  -0.000000000   0.870307232
  -0.296814550   0.514098170   0.870307238
  -0.296814550  -0.514098170   0.870307238
  new unit-cell volume =    274.5186 (a.u.)^3
  new positions in cryst coord
As       0.272162275   0.272162266   0.272162266
As      -0.272162275  -0.272162266  -0.272162266
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.710594376
As      -0.000000112   0.000000000  -0.710594376

     Ekin =     0.00000427 Ry    T =  351.1 K  Etot =   -25.49946093
     new unit-cell volume =    274.51863 a.u.^3 (    40.67946 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593629490  -0.000000000   0.870307232
  -0.296814550   0.514098170   0.870307238
  -0.296814550  -0.514098170   0.870307238

ATOMIC_POSITIONS (crystal)
As       0.272162275   0.272162266   0.272162266
As      -0.272162275  -0.272162266  -0.272162266



     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        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 =  1.6

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

     Davidson diagonalization with overlap
     ethr =  1.93E-09,  avg # of iterations =  3.6

     total cpu time spent up to now is        8.8 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1436 (   531 PWs)   bands (ev):

    -7.1126   1.7767   5.6292   5.6292   6.5393  10.0043  10.5628  10.5628
    14.5361

          k =-0.1404-0.2431 0.2394 (   522 PWs)   bands (ev):

    -6.0907  -0.8449   3.9979   5.6934   8.0632   8.3150   9.0559  11.8963
    13.9436

          k = 0.2808 0.4863-0.0479 (   520 PWs)   bands (ev):

    -4.5627  -3.1885   4.5930   4.7700   6.2504   9.3273   9.6640  10.4261
    15.6477

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

    -6.5336   0.1927   4.7511   5.3237   6.7138   9.4290  10.2495  11.4786
    13.4713

          k =-0.2808-0.0000 0.3351 (   519 PWs)   bands (ev):

    -5.7186  -0.6125   2.9784   4.0618   5.3426  10.2141  11.9730  12.0617
    13.7714

          k = 0.1404 0.7294 0.0479 (   510 PWs)   bands (ev):

    -4.1372  -2.5576   1.8753   2.8688   6.2080   9.9293  12.5199  13.7367
    14.0355

          k = 0.0000 0.4863 0.1436 (   521 PWs)   bands (ev):

    -4.9915  -2.1844   2.8266   4.7947   6.1204   9.4173  11.1863  12.2171
    13.7239

          k = 0.5615 0.0000-0.2394 (   510 PWs)   bands (ev):

    -4.4593  -1.8947   1.8733   3.5280   4.1494   9.8082  12.9821  14.3155
    14.9503

          k = 0.0000 0.0000 0.4309 (   522 PWs)   bands (ev):

    -5.9140  -1.5478   5.8055   5.8055   7.0242   8.5061   8.5061   9.6283
    15.7304

          k = 0.4211 0.7294 0.1436 (   520 PWs)   bands (ev):

    -4.8990  -2.0664   2.1328   4.6465   5.9556  10.0710  10.4058  13.2094
    15.2427

     the Fermi energy is     8.1258 ev

!    total energy              =     -25.49946630 Ry
     Harris-Foulkes estimate   =     -25.49961545 Ry
     estimated scf accuracy    <       0.00000009 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    0.00023942
     atom    2 type  1   force =    -0.00000000    0.00000000   -0.00023942

     Total force =     0.000339     Total SCF correction =     0.000301
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.34
   0.00000180   0.00000000  -0.00000000          0.26      0.00     -0.00
   0.00000000   0.00000180  -0.00000000          0.00      0.26     -0.00
  -0.00000000  -0.00000000   0.00000337         -0.00     -0.00      0.50


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

  new lattice vectors (alat unit) :
   0.593639454  -0.000000000   0.870405845
  -0.296819532   0.514106798   0.870405850
  -0.296819532  -0.514106798   0.870405850
  new unit-cell volume =    274.5590 (a.u.)^3
  new positions in cryst coord
As       0.272235517   0.272235507   0.272235507
As      -0.272235517  -0.272235507  -0.272235507
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.710866141
As      -0.000000112   0.000000000  -0.710866141

     Ekin =     0.00000539 Ry    T =  329.1 K  Etot =   -25.49946091
     new unit-cell volume =    274.55895 a.u.^3 (    40.68544 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593639454  -0.000000000   0.870405845
  -0.296819532   0.514106798   0.870405850
  -0.296819532  -0.514106798   0.870405850

ATOMIC_POSITIONS (crystal)
As       0.272235517   0.272235507   0.272235507
As      -0.272235517  -0.272235507  -0.272235507



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.00147, renormalised to   10.00000

     total cpu time spent up to now is        9.0 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 =  1.9

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

     Davidson diagonalization with overlap
     ethr =  1.24E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        9.1 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1436 (   531 PWs)   bands (ev):

    -7.1154   1.7766   5.6249   5.6249   6.5386   9.9963  10.5594  10.5594
    14.5365

          k =-0.1404-0.2431 0.2394 (   522 PWs)   bands (ev):

    -6.0940  -0.8459   3.9954   5.6858   8.0603   8.3140   9.0599  11.8948
    13.9393

          k = 0.2808 0.4863-0.0479 (   520 PWs)   bands (ev):

    -4.5664  -3.1902   4.5911   4.7638   6.2495   9.3232   9.6674  10.4271
    15.6461

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

    -6.5362   0.1901   4.7466   5.3226   6.7110   9.4311  10.2417  11.4785
    13.4721

          k =-0.2808 0.0000 0.3351 (   519 PWs)   bands (ev):

    -5.7224  -0.6125   2.9736   4.0583   5.3454  10.2064  11.9703  12.0595
    13.7749

          k = 0.1404 0.7294 0.0479 (   510 PWs)   bands (ev):

    -4.1417  -2.5595   1.8734   2.8679   6.2068   9.9288  12.5149  13.7327
    14.0356

          k = 0.0000 0.4863 0.1436 (   521 PWs)   bands (ev):

    -4.9945  -2.1873   2.8220   4.7961   6.1168   9.4199  11.1847  12.2121
    13.7219

          k = 0.5615 0.0000-0.2394 (   510 PWs)   bands (ev):

    -4.4627  -1.8995   1.8753   3.5244   4.1502   9.8007  12.9819  14.3191
    14.9494

          k = 0.0000 0.0000 0.4308 (   522 PWs)   bands (ev):

    -5.9190  -1.5446   5.7999   5.7999   7.0178   8.5064   8.5064   9.6297
    15.7264

          k = 0.4211 0.7294 0.1436 (   520 PWs)   bands (ev):

    -4.9053  -2.0632   2.1293   4.6419   5.9558  10.0715  10.4012  13.2047
    15.2423

     the Fermi energy is     8.1229 ev

!    total energy              =     -25.49946664 Ry
     Harris-Foulkes estimate   =     -25.50032528 Ry
     estimated scf accuracy    <       0.00000002 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   -0.00013850
     atom    2 type  1   force =     0.00000000    0.00000000    0.00013850

     Total force =     0.000196     Total SCF correction =     0.000035
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.43
   0.00000206   0.00000000  -0.00000000          0.30      0.00     -0.00
   0.00000000   0.00000206  -0.00000000          0.00      0.30     -0.00
  -0.00000000   0.00000000   0.00000465         -0.00      0.00      0.68


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

  new lattice vectors (alat unit) :
   0.593655189  -0.000000000   0.870556870
  -0.296827399   0.514120425   0.870556876
  -0.296827399  -0.514120425   0.870556876
  new unit-cell volume =    274.6211 (a.u.)^3
  new positions in cryst coord
As       0.272233124   0.272233115   0.272233115
As      -0.272233124  -0.272233115  -0.272233115
  new positions in cart coord (alat unit)
As       0.000000112   0.000000000   0.710983236
As      -0.000000112   0.000000000  -0.710983236

     Ekin =     0.00000565 Ry    T =  309.8 K  Etot =   -25.49946099
     new unit-cell volume =    274.62115 a.u.^3 (    40.69466 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593655189  -0.000000000   0.870556870
  -0.296827399   0.514120425   0.870556876
  -0.296827399  -0.514120425   0.870556876

ATOMIC_POSITIONS (crystal)
As       0.272233124   0.272233115   0.272233115
As      -0.272233124  -0.272233115  -0.272233115



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.00226, renormalised to   10.00000

     total cpu time spent up to now is        9.3 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 =  2.11E-10,  avg # of iterations =  3.4

     total cpu time spent up to now is        9.5 secs

     End of self-consistent calculation

          k = 0.0000-0.0000 0.1436 (   531 PWs)   bands (ev):

    -7.1164   1.7725   5.6233   5.6233   6.5349   9.9933  10.5563  10.5563
    14.5339

          k =-0.1404-0.2431 0.2393 (   522 PWs)   bands (ev):

    -6.0951  -0.8483   3.9926   5.6839   8.0577   8.3103   9.0571  11.8906
    13.9366

          k = 0.2807 0.4863-0.0479 (   520 PWs)   bands (ev):

    -4.5677  -3.1919   4.5880   4.7621   6.2468   9.3197   9.6642  10.4220
    15.6409

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

    -6.5372   0.1874   4.7451   5.3194   6.7076   9.4270  10.2387  11.4746
    13.4684

          k =-0.2807-0.0000 0.3350 (   519 PWs)   bands (ev):

    -5.7238  -0.6156   2.9718   4.0571   5.3427  10.2041  11.9667  12.0562
    13.7713

          k = 0.1404 0.7294 0.0479 (   510 PWs)   bands (ev):

    -4.1434  -2.5614   1.8720   2.8657   6.2038   9.9258  12.5122  13.7284
    14.0312

          k = 0.0000 0.4863 0.1436 (   521 PWs)   bands (ev):

    -4.9958  -2.1892   2.8203   4.7934   6.1132   9.4159  11.1808  12.2088
    13.7185

          k = 0.5615 0.0000-0.2393 (   510 PWs)   bands (ev):

    -4.4643  -1.9016   1.8731   3.5232   4.1475   9.7981  12.9775  14.3146
    14.9441

          k = 0.0000-0.0000 0.4308 (   522 PWs)   bands (ev):

    -5.9205  -1.5476   5.7985   5.7985   7.0158   8.5042   8.5042   9.6263
    15.7223

          k = 0.4211 0.7294 0.1436 (   520 PWs)   bands (ev):

    -4.9071  -2.0658   2.1280   4.6405   5.9535  10.0688  10.3982  13.2013
    15.2383

     the Fermi energy is     8.1204 ev

!    total energy              =     -25.49946688 Ry
     Harris-Foulkes estimate   =     -25.50079080 Ry
     estimated scf accuracy    <       0.00000001 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   -0.00006814
     atom    2 type  1   force =     0.00000000   -0.00000000    0.00006814

     Total force =     0.000096     Total SCF correction =     0.000195
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.10
   0.00000034  -0.00000000  -0.00000000          0.05     -0.00     -0.00
  -0.00000000   0.00000034  -0.00000000         -0.00      0.05     -0.00
  -0.00000000  -0.00000000   0.00000134         -0.00     -0.00      0.20


     Wentzcovitch Damped Cell Dynamics Minimization:
     convergence achieved, Efinal=   -25.49946688

------------------------------------------------------------------------

     Final estimate of lattice vectors (input alat units)
   0.593655189  -0.000000000   0.870556870
  -0.296827399   0.514120425   0.870556876
  -0.296827399  -0.514120425   0.870556876
  final unit-cell volume =    274.6211 (a.u.)^3
  input alat =       7.0103 (a.u.)
Begin final coordinates
     new unit-cell volume =    274.62115 a.u.^3 (    40.69466 Ang^3 )

CELL_PARAMETERS (alat=  7.01033623)
   0.593655189  -0.000000000   0.870556870
  -0.296827399   0.514120425   0.870556876
  -0.296827399  -0.514120425   0.870556876

ATOMIC_POSITIONS (crystal)
As       0.272233124   0.272233115   0.272233115
As      -0.272233124  -0.272233115  -0.272233115
End final coordinates



     Writing output data file pwscf.save

     init_run     :      0.12s CPU      0.15s WALL (       1 calls)
     electrons    :      5.80s CPU      5.90s WALL (      19 calls)
     update_pot   :      1.09s CPU      1.11s WALL (      18 calls)
     forces       :      0.45s CPU      0.45s WALL (      19 calls)
     stress       :      0.94s CPU      0.94s WALL (      19 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      :      4.94s CPU      5.00s WALL (      96 calls)
     sum_band     :      0.73s CPU      0.76s WALL (      96 calls)
     v_of_rho     :      0.07s CPU      0.08s WALL (     109 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (      96 calls)

     Called by c_bands:
     init_us_2    :      0.07s CPU      0.12s WALL (    2310 calls)
     cegterg      :      4.84s CPU      4.91s WALL (     960 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      3.79s CPU      3.77s WALL (    3133 calls)
     g_psi        :      0.01s CPU      0.02s WALL (    2163 calls)
     cdiaghg      :      0.39s CPU      0.42s WALL (    2883 calls)

     Called by h_psi:
     h_psi:pot    :      3.77s CPU      3.76s WALL (    3133 calls)
     h_psi:calbec :      0.12s CPU      0.10s WALL (    3133 calls)
     vloc_psi     :      3.54s CPU      3.57s WALL (    3133 calls)
     add_vuspsi   :      0.10s CPU      0.08s WALL (    3133 calls)

     General routines
     calbec       :      0.14s CPU      0.13s WALL (    4083 calls)
     fft          :      0.05s CPU      0.07s WALL (     542 calls)
     fftw         :      3.82s CPU      3.88s WALL (   55066 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)

     Parallel routines
     fft_scatter  :      0.55s CPU      0.57s WALL (   55608 calls)

     PWSCF        :     9.42s CPU         9.61s WALL


   This run was terminated on:  16: 4:18   9Dec2016            

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