
     Program PWSCF v.6.5 starts on 21May2020 at 13:45:11 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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     1 processors

     MPI processes distributed on     1 nodes
     Fft bands division:     nmany     =       1
     Reading input from vc-relax1.in

     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

     Atomic positions and unit cell read from directory:
     ./pwscf.save/                                                                                                                                                                                                                                                   
     Message from routine qexsd_readschema :
     xml data file ./pwscf.save/data-file-schema.xml not found
     Nothing found: using input atomic positions and unit cell


     gamma-point specific algorithms are used

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

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         349     349     85                 4159     4159     531
 


     bravais-lattice index     =           14
     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   0)
     nstep                     =           50


     celldm(1)=   7.010336  celldm(2)=   1.000000  celldm(3)=   1.000000
     celldm(4)=   0.495175  celldm(5)=   0.495175  celldm(6)=   0.495175

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.495175   0.868793   0.000000 )  
               a(3) = (   0.495175   0.287729   0.819765 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.569957 -0.403996 )  
               b(2) = (  0.000000  1.151022 -0.403996 )  
               b(3) = (  0.000000  0.000000  1.219862 )  


     PseudoPot. # 1 for As read from file:
     /home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
     MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
     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 

      2 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           As  tau(   1) = (   0.2900100   0.2900100   0.2900100  )
         2           As  tau(   2) = (  -0.2900100  -0.2900100  -0.2900100  )

     number of k points=     1  Methfessel-Paxton smearing, width (Ry)=  0.0050
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:     2080 G-vectors     FFT dimensions: (  24,  24,  24)

     Estimated max dynamical RAM per process >       2.33 MB

     Initial potential from superposition of free atoms

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

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -23.05753766 Ry
     estimated scf accuracy    <       0.66027294 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.60E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -23.19481108 Ry
     estimated scf accuracy    <       0.04435974 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.44E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -23.20425519 Ry
     estimated scf accuracy    <       0.00251605 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -23.20478425 Ry
     estimated scf accuracy    <       0.00017925 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -23.20482541 Ry
     estimated scf accuracy    <       0.00000275 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.75E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -23.20482641 Ry
     estimated scf accuracy    <       0.00000077 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.73E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -23.20482658 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

    -7.7479   4.5692   6.8302   7.5466   8.0696  10.1839  13.2749  14.3345
    15.1417

     the Fermi energy is     9.4873 ev

!    total energy              =     -23.20482662 Ry
     estimated scf accuracy    <          4.0E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -23.20482662 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =     0.41670165    1.56259760   -1.42724192
     atom    2 type  1   force =    -0.41670165   -1.56259760    1.42724192

     Total force =     3.050368     Total SCF correction =     0.000061


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=     2824.72
   0.00949099   0.00449634  -0.00327225         1396.17      661.43     -481.37
   0.00449634   0.02745484  -0.01270828          661.43     4038.75    -1869.45
  -0.00327225  -0.01270828   0.02066034         -481.37    -1869.45     3039.24


     Wentzcovitch Damped Cell Dynamics Minimization:
     convergence thresholds EPSE = 1.00E-04  EPSF = 1.00E-03

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

  new lattice vectors (alat unit) :
   1.090939408   0.043082360  -0.031353624
   0.577635265   1.118674134  -0.121315355
   0.526899025   0.284932856   0.931484524
  new unit-cell volume =    400.2945 (a.u.)^3
  new positions in cryst coord
As       0.010772479   0.291090218   0.299202862
As      -0.010772479  -0.291090218  -0.299202862
  new positions in cart coord (alat unit)
As       0.337545793   0.411351927   0.243051367
As      -0.337545793  -0.411351927  -0.243051367

     Ekin =     0.00000000 Ry    T =    0.0 K  Etot =   -23.20482662
     new unit-cell volume =    400.29450 a.u.^3 (    59.31753 Ang^3 )
     density =      4.19351 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.090939408   0.043082360  -0.031353624
   0.577635265   1.118674134  -0.121315355
   0.526899025   0.284932856   0.931484524

ATOMIC_POSITIONS (crystal)
As            0.0107724787        0.2910902177        0.2992028625
As           -0.0107724787       -0.2910902177       -0.2992028625



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   13.87009, renormalised to   10.00000

     total cpu time spent up to now is        0.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -24.12556071 Ry
     estimated scf accuracy    <       1.23531048 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -24.83584864 Ry
     estimated scf accuracy    <       0.62656460 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.27E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -24.88395973 Ry
     estimated scf accuracy    <       0.04526220 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.53E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -24.89045623 Ry
     estimated scf accuracy    <       0.00226323 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -24.89166547 Ry
     estimated scf accuracy    <       0.00141424 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -24.89159538 Ry
     estimated scf accuracy    <       0.00376885 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -24.89185974 Ry
     estimated scf accuracy    <       0.00004165 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.16E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -24.89187171 Ry
     estimated scf accuracy    <       0.00000330 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -24.89187211 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

    -8.4249  -2.4097   0.6714   3.3466   4.3611   5.3190   5.3262   7.6526
     9.2704

     the Fermi energy is     4.9146 ev

!    total energy              =     -24.89187216 Ry
     estimated scf accuracy    <       0.00000001 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -24.89187216 Ry

     convergence has been achieved in  10 iterations

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

     atom    1 type  1   force =     0.06747392    0.02824674   -0.03218822
     atom    2 type  1   force =    -0.06747392   -0.02824674    0.03218822

     Total force =     0.113019     Total SCF correction =     0.000083


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      200.03
   0.00119898  -0.00184346  -0.00090992          176.38     -271.18     -133.85
  -0.00184346   0.00156607   0.00060305         -271.18      230.38       88.71
  -0.00090992   0.00060305   0.00131435         -133.85       88.71      193.35


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

  new lattice vectors (alat unit) :
   1.214976792   0.029157555  -0.028959608
   0.571226228   1.091087672  -0.099074157
   0.569319805   0.286962157   1.052340331
  new unit-cell volume =    490.4760 (a.u.)^3
  new positions in cryst coord
As       0.011373718   0.240195480   0.334769762
As      -0.011373718  -0.240195480  -0.334769762
  new positions in cart coord (alat unit)
As       0.341615818   0.358472210   0.328165179
As      -0.341615818  -0.358472210  -0.328165179

     Ekin =     4.47012133 Ry    T = ****** K  Etot =   -20.42175083
     new unit-cell volume =    490.47601 a.u.^3 (    72.68105 Ang^3 )
     density =      3.42247 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.214976792   0.029157555  -0.028959608
   0.571226228   1.091087672  -0.099074157
   0.569319805   0.286962157   1.052340331

ATOMIC_POSITIONS (crystal)
As            0.0113737185        0.2401954801        0.3347697623
As           -0.0113737185       -0.2401954801       -0.3347697623



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

     negative rho (up, down):  2.316E-06 0.000E+00
     extrapolated charge   11.83858, renormalised to   10.00000

     total cpu time spent up to now is        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.81436097 Ry
     estimated scf accuracy    <       0.29124178 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.91E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.92983149 Ry
     estimated scf accuracy    <       0.31035658 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.91E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.94751809 Ry
     estimated scf accuracy    <       0.01962240 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.94675295 Ry
     estimated scf accuracy    <       0.17878715 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.94693590 Ry
     estimated scf accuracy    <       0.02886104 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.94953511 Ry
     estimated scf accuracy    <       0.02900917 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.94911160 Ry
     estimated scf accuracy    <       0.00841211 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.41E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.94947662 Ry
     estimated scf accuracy    <       0.00015185 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.94948814 Ry
     estimated scf accuracy    <       0.00000470 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.70E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.94949355 Ry
     estimated scf accuracy    <       0.00000157 Ry

     iteration # 11     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.94949346 Ry
     estimated scf accuracy    <       0.00000126 Ry

     iteration # 12     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -24.94949353 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 13     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

    -9.9738  -4.3339  -0.9748   1.5906   2.2323   2.2467   3.8249   6.7115
     7.1466

     the Fermi energy is     2.2395 ev

!    total energy              =     -24.94949354 Ry
     estimated scf accuracy    <          9.3E-10 Ry
     smearing contrib. (-TS)   =      -0.00272669 Ry
     internal energy E=F+TS    =     -24.94676686 Ry

     convergence has been achieved in  13 iterations

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

     atom    1 type  1   force =     0.00639725    0.00644424   -0.00982343
     atom    2 type  1   force =    -0.00639725   -0.00644424    0.00982343

     Total force =     0.018918     Total SCF correction =     0.000017


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      107.18
   0.00105039  -0.00070983  -0.00035362          154.52     -104.42      -52.02
  -0.00070983   0.00079798   0.00061165         -104.42      117.39       89.98
  -0.00035362   0.00061165   0.00033733          -52.02       89.98       49.62


     Entering Dynamics;  it =     3   time =  0.01451 pico-seconds

  new lattice vectors (alat unit) :
   1.214419329   0.043458322  -0.035739617
   0.583576649   1.137782802  -0.112364481
   0.564050032   0.297790407   1.001232590
  new unit-cell volume =    486.6930 (a.u.)^3
  new positions in cryst coord
As       0.012862995   0.250474329   0.322902669
As      -0.012862995  -0.250474329  -0.322902669
  new positions in cart coord (alat unit)
As       0.343925300   0.381701705   0.294696540
As      -0.343925300  -0.381701705  -0.294696540

     Ekin =     1.56490516 Ry    T = ****** K  Etot =   -23.38458838
     new unit-cell volume =    486.69300 a.u.^3 (    72.12046 Ang^3 )
     density =      3.44907 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.214419329   0.043458322  -0.035739617
   0.583576649   1.137782802  -0.112364481
   0.564050032   0.297790407   1.001232590

ATOMIC_POSITIONS (crystal)
As            0.0128629948        0.2504743286        0.3229026694
As           -0.0128629948       -0.2504743286       -0.3229026694



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.92227, renormalised to   10.00000

     total cpu time spent up to now is        0.5 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        0.5 secs

     total energy              =     -24.94414656 Ry
     estimated scf accuracy    <       0.02737498 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.74E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -24.93152700 Ry
     estimated scf accuracy    <       0.08235626 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.74E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -24.95279461 Ry
     estimated scf accuracy    <       0.02165884 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -24.95231516 Ry
     estimated scf accuracy    <       0.00996780 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.97E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -24.95106972 Ry
     estimated scf accuracy    <       0.00476046 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.76E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -24.95083550 Ry
     estimated scf accuracy    <       0.00118069 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -24.95105860 Ry
     estimated scf accuracy    <       0.00026796 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -24.95107148 Ry
     estimated scf accuracy    <       0.00004706 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.71E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -24.95107463 Ry
     estimated scf accuracy    <       0.00003958 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.96E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -24.95107551 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration # 11     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.79E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -24.95107574 Ry
     estimated scf accuracy    <       0.00000397 Ry

     iteration # 12     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.79E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -24.95107575 Ry
     estimated scf accuracy    <       0.00000054 Ry

     iteration # 13     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.79E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

    -9.6859  -4.3892  -0.9673   1.8708   2.4528   2.5563   3.7295   6.7662
     7.0256

     the Fermi energy is     2.5045 ev

!    total energy              =     -24.95107576 Ry
     estimated scf accuracy    <          2.1E-09 Ry
     smearing contrib. (-TS)   =       0.00024714 Ry
     internal energy E=F+TS    =     -24.95132290 Ry

     convergence has been achieved in  13 iterations

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

     atom    1 type  1   force =     0.04801006    0.10779288   -0.05634462
     atom    2 type  1   force =    -0.04801006   -0.10779288    0.05634462

     Total force =     0.184927     Total SCF correction =     0.000052


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       82.90
   0.00055862  -0.00116057  -0.00052244           82.18     -170.73      -76.85
  -0.00116057   0.00036656   0.00021582         -170.73       53.92       31.75
  -0.00052244   0.00021582   0.00076541          -76.85       31.75      112.60


     Entering Dynamics;  it =     4   time =  0.02177 pico-seconds

  new lattice vectors (alat unit) :
   1.221721921   0.037263793  -0.046550079
   0.579593960   1.135585021  -0.126730303
   0.561217715   0.295136981   1.008075713
  new unit-cell volume =    496.6453 (a.u.)^3
  new positions in cryst coord
As       0.014196260   0.264884550   0.317893804
As      -0.014196260  -0.264884550  -0.317893804
  new positions in cart coord (alat unit)
As       0.349277002   0.395150152   0.286231287
As      -0.349277002  -0.395150152  -0.286231287

     Ekin =     0.15491387 Ry    T = ****** K  Etot =   -24.79616188
     new unit-cell volume =    496.64532 a.u.^3 (    73.59524 Ang^3 )
     density =      3.37996 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.221721921   0.037263793  -0.046550079
   0.579593960   1.135585021  -0.126730303
   0.561217715   0.295136981   1.008075713

ATOMIC_POSITIONS (crystal)
As            0.0141962603        0.2648845502        0.3178938037
As           -0.0141962603       -0.2648845502       -0.3178938037



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.20038, renormalised to   10.00000

     total cpu time spent up to now is        0.7 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        0.7 secs

     total energy              =     -24.99587272 Ry
     estimated scf accuracy    <       0.00182154 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.82E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -24.99664690 Ry
     estimated scf accuracy    <       0.00065272 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.53E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -24.99667793 Ry
     estimated scf accuracy    <       0.00008895 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.89E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -24.99658542 Ry
     estimated scf accuracy    <       0.00156828 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.89E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -24.99670619 Ry
     estimated scf accuracy    <       0.00000477 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.77E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -24.99670681 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.07E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

    -9.4660  -4.6620  -0.8108   1.8606   1.9960   2.9333   3.5080   6.3403
     6.6406

     the Fermi energy is     2.8760 ev

!    total energy              =     -24.99670685 Ry
     estimated scf accuracy    <       0.00000003 Ry
     smearing contrib. (-TS)   =       0.00028990 Ry
     internal energy E=F+TS    =     -24.99699675 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =     0.04735290    0.09132809   -0.02597037
     atom    2 type  1   force =    -0.04735290   -0.09132809    0.02597037

     Total force =     0.150051     Total SCF correction =     0.000126


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       47.10
   0.00060208  -0.00127621  -0.00057787           88.57     -187.74      -85.01
  -0.00127621   0.00003719   0.00044742         -187.74        5.47       65.82
  -0.00057787   0.00044742   0.00032135          -85.01       65.82       47.27


     Entering Dynamics;  it =     5   time =  0.02903 pico-seconds

  new lattice vectors (alat unit) :
   1.234846043   0.027027249  -0.062156374
   0.573583192   1.132649104  -0.120720189
   0.554391271   0.293745192   1.016329727
  new unit-cell volume =    508.6065 (a.u.)^3
  new positions in cryst coord
As       0.014234639   0.282581346   0.316915851
As      -0.014234639  -0.282581346  -0.316915851
  new positions in cart coord (alat unit)
As       0.355356879   0.413542739   0.287092953
As      -0.355356879  -0.413542739  -0.287092953

     Ekin =     0.08526875 Ry    T = ****** K  Etot =   -24.91143810
     new unit-cell volume =    508.60653 a.u.^3 (    75.36771 Ang^3 )
     density =      3.30047 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.234846043   0.027027249  -0.062156374
   0.573583192   1.132649104  -0.120720189
   0.554391271   0.293745192   1.016329727

ATOMIC_POSITIONS (crystal)
As            0.0142346385        0.2825813462        0.3169158507
As           -0.0142346385       -0.2825813462       -0.3169158507



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.23517, renormalised to   10.00000

     total cpu time spent up to now is        0.9 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        0.9 secs

     total energy              =     -25.05342408 Ry
     estimated scf accuracy    <       0.00168683 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -25.05451325 Ry
     estimated scf accuracy    <       0.00062710 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.27E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -25.05453102 Ry
     estimated scf accuracy    <       0.00007131 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.13E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -25.05454083 Ry
     estimated scf accuracy    <       0.00001903 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -25.05454284 Ry
     estimated scf accuracy    <       0.00002639 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -25.05454528 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

    -9.4249  -4.8402  -0.6702   1.4328   1.6249   3.2847   3.4286   5.5141
     6.3836

     the Fermi energy is     2.4995 ev

!    total energy              =     -25.05454534 Ry
     estimated scf accuracy    <       0.00000002 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.05454534 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =     0.04090135    0.08040705   -0.00860300
     atom    2 type  1   force =    -0.04090135   -0.08040705    0.00860300

     Total force =     0.128158     Total SCF correction =     0.000112


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       19.99
   0.00066084  -0.00118663  -0.00058945           97.21     -174.56      -86.71
  -0.00118663  -0.00018182   0.00050303         -174.56      -26.75       74.00
  -0.00058945   0.00050303  -0.00007140          -86.71       74.00      -10.50


     Entering Dynamics;  it =     6   time =  0.03628 pico-seconds

  new lattice vectors (alat unit) :
   1.255382993   0.008384070  -0.082633965
   0.563939440   1.127456786  -0.119567504
   0.544823324   0.292185652   1.013204745
  new unit-cell volume =    520.1396 (a.u.)^3
  new positions in cryst coord
As       0.014626362   0.303107220   0.317555397
As      -0.014626362  -0.303107220  -0.317555397
  new positions in cart coord (alat unit)
As       0.362307388   0.434648051   0.284298227
As      -0.362307388  -0.434648051  -0.284298227

     Ekin =     0.13369952 Ry    T = ****** K  Etot =   -24.92084582
     new unit-cell volume =    520.13962 a.u.^3 (    77.07674 Ang^3 )
     density =      3.22729 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.255382993   0.008384070  -0.082633965
   0.563939440   1.127456786  -0.119567504
   0.544823324   0.292185652   1.013204745

ATOMIC_POSITIONS (crystal)
As            0.0146263618        0.3031072195        0.3175553965
As           -0.0146263618       -0.3031072195       -0.3175553965



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.22172, renormalised to   10.00000

     total cpu time spent up to now is        1.0 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        1.0 secs

     total energy              =     -25.11741331 Ry
     estimated scf accuracy    <       0.00134177 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -25.11832788 Ry
     estimated scf accuracy    <       0.00053148 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.31E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -25.11833584 Ry
     estimated scf accuracy    <       0.00007382 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.38E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -25.11831959 Ry
     estimated scf accuracy    <       0.00027290 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.38E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -25.11835358 Ry
     estimated scf accuracy    <       0.00000163 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.63E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -25.11835394 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

    -9.5597  -4.9030  -0.4492   0.6967   1.2284   3.4730   3.7981   4.5576
     6.0584

     the Fermi energy is     2.2219 ev

!    total energy              =     -25.11835396 Ry
     estimated scf accuracy    <          4.7E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.11835396 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =     0.01971541    0.05739374    0.00099864
     atom    2 type  1   force =    -0.01971541   -0.05739374   -0.00099864

     Total force =     0.085834     Total SCF correction =     0.000040


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=        0.13
   0.00062849  -0.00096213  -0.00053689           92.45     -141.53      -78.98
  -0.00096213  -0.00027595   0.00045434         -141.53      -40.59       66.84
  -0.00053689   0.00045434  -0.00034988          -78.98       66.84      -51.47


     Entering Dynamics;  it =     7   time =  0.04354 pico-seconds

  new lattice vectors (alat unit) :
   1.284501261  -0.016263965  -0.107607669
   0.553327961   1.121994223  -0.117336309
   0.534091106   0.293528610   1.011679848
  new unit-cell volume =    537.2492 (a.u.)^3
  new positions in cryst coord
As       0.012151529   0.326432945   0.320623355
As      -0.012151529  -0.326432945  -0.320623355
  new positions in cart coord (alat unit)
As       0.367475211   0.460170374   0.284758152
As      -0.367475211  -0.460170374  -0.284758152

     Ekin =     0.19748002 Ry    T = ****** K  Etot =   -24.92087394
     new unit-cell volume =    537.24920 a.u.^3 (    79.61212 Ang^3 )
     density =      3.12451 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.284501261  -0.016263965  -0.107607669
   0.553327961   1.121994223  -0.117336309
   0.534091106   0.293528610   1.011679848

ATOMIC_POSITIONS (crystal)
As            0.0121515288        0.3264329445        0.3206233546
As           -0.0121515288       -0.3264329445       -0.3206233546



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

     negative rho (up, down):  4.245E-05 0.000E+00
     extrapolated charge   10.31845, renormalised to   10.00000

     total cpu time spent up to now is        1.1 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        1.1 secs

     total energy              =     -25.16407886 Ry
     estimated scf accuracy    <       0.00242339 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.42E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -25.16666940 Ry
     estimated scf accuracy    <       0.00150682 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -25.16663603 Ry
     estimated scf accuracy    <       0.00025645 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.56E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -25.16668417 Ry
     estimated scf accuracy    <       0.00000612 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -25.16668456 Ry
     estimated scf accuracy    <       0.00000430 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.30E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -25.16668488 Ry
     estimated scf accuracy    <       0.00000052 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.23E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

    -9.9933  -4.9385  -0.3010  -0.1704   0.6002   3.3628   3.5268   4.3749
     5.5867

     the Fermi energy is     1.7597 ev

!    total energy              =     -25.16668497 Ry
     estimated scf accuracy    <          7.3E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.16668497 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =    -0.01314906    0.00174921   -0.00324016
     atom    2 type  1   force =     0.01314906   -0.00174921    0.00324016

     Total force =     0.019311     Total SCF correction =     0.000076


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -8.67
   0.00051755  -0.00061927  -0.00038871           76.13      -91.10      -57.18
  -0.00061927  -0.00021168   0.00041239          -91.10      -31.14       60.66
  -0.00038871   0.00041239  -0.00048265          -57.18       60.66      -71.00


     Entering Dynamics;  it =     8   time =  0.05080 pico-seconds

  new lattice vectors (alat unit) :
   1.321666478  -0.043967705  -0.135591651
   0.559469977   1.126984362  -0.113699264
   0.537889178   0.296194999   1.009278890
  new unit-cell volume =    563.3169 (a.u.)^3
  new positions in cryst coord
As       0.013564282   0.334772112   0.309775941
As      -0.013564282  -0.334772112  -0.309775941
  new positions in cart coord (alat unit)
As       0.371847528   0.468440629   0.272747771
As      -0.371847528  -0.468440629  -0.272747771

     Ekin =     0.25072746 Ry    T = ****** K  Etot =   -24.91595751
     new unit-cell volume =    563.31690 a.u.^3 (    83.47495 Ang^3 )
     density =      2.97992 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.321666478  -0.043967705  -0.135591651
   0.559469977   1.126984362  -0.113699264
   0.537889178   0.296194999   1.009278890

ATOMIC_POSITIONS (crystal)
As            0.0135642819        0.3347721115        0.3097759407
As           -0.0135642819       -0.3347721115       -0.3097759407



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

     negative rho (up, down):  5.272E-04 0.000E+00
     extrapolated charge   10.46274, renormalised to   10.00000

     total cpu time spent up to now is        1.3 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        1.3 secs

     total energy              =     -25.17873058 Ry
     estimated scf accuracy    <       0.00345726 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.46E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -25.18524437 Ry
     estimated scf accuracy    <       0.00320355 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.20E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -25.18499652 Ry
     estimated scf accuracy    <       0.00074535 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.45E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -25.18507297 Ry
     estimated scf accuracy    <       0.00002038 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -25.18508601 Ry
     estimated scf accuracy    <       0.00000956 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.56E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -25.18508682 Ry
     estimated scf accuracy    <       0.00000141 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -25.18508673 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.25E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.3371  -5.2494  -0.9635  -0.2127   0.0569   2.8051   3.3015   4.1961
     5.1074

     the Fermi energy is     1.3143 ev

!    total energy              =     -25.18508680 Ry
     estimated scf accuracy    <          3.2E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.18508680 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =    -0.01888118   -0.00643384    0.03002904
     atom    2 type  1   force =     0.01888118    0.00643384   -0.03002904

     Total force =     0.050983     Total SCF correction =     0.000046


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -24.44
   0.00027034  -0.00046669  -0.00028242           39.77      -68.65      -41.55
  -0.00046669  -0.00027900   0.00028010          -68.65      -41.04       41.20
  -0.00028242   0.00028010  -0.00048985          -41.55       41.20      -72.06


     Entering Dynamics;  it =     9   time =  0.05805 pico-seconds

  new lattice vectors (alat unit) :
   1.362500734  -0.074687324  -0.165502592
   0.558666618   1.126314629  -0.109552973
   0.537258586   0.299021622   1.006798887
  new unit-cell volume =    588.6423 (a.u.)^3
  new positions in cryst coord
As       0.012838052   0.334421371   0.310602829
As      -0.012838052  -0.334421371  -0.310602829
  new positions in cart coord (alat unit)
As       0.371195949   0.468581804   0.273952996
As      -0.371195949  -0.468581804  -0.273952996

     Ekin =     0.16986433 Ry    T = ****** K  Etot =   -25.01522247
     new unit-cell volume =    588.64227 a.u.^3 (    87.22778 Ang^3 )
     density =      2.85171 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.362500734  -0.074687324  -0.165502592
   0.558666618   1.126314629  -0.109552973
   0.537258586   0.299021622   1.006798887

ATOMIC_POSITIONS (crystal)
As            0.0128380525        0.3344213710        0.3106028289
As           -0.0128380525       -0.3344213710       -0.3106028289



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

     negative rho (up, down):  6.697E-04 0.000E+00
     extrapolated charge   10.43022, renormalised to   10.00000

     total cpu time spent up to now is        1.4 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        1.4 secs

     total energy              =     -25.19583095 Ry
     estimated scf accuracy    <       0.00296803 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.97E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -25.20191485 Ry
     estimated scf accuracy    <       0.00294463 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.94E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -25.20166550 Ry
     estimated scf accuracy    <       0.00072162 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.22E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -25.20172371 Ry
     estimated scf accuracy    <       0.00003036 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.04E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -25.20173887 Ry
     estimated scf accuracy    <       0.00000152 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -25.20173881 Ry
     estimated scf accuracy    <       0.00000041 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.12E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -25.20173880 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.6127  -5.4934  -1.2671  -0.5308  -0.4147   2.5193   3.1002   3.8651
     4.6776

     the Fermi energy is     0.9231 ev

!    total energy              =     -25.20173884 Ry
     estimated scf accuracy    <          1.1E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.20173884 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =    -0.02386938   -0.00763287    0.03457854
     atom    2 type  1   force =     0.02386938    0.00763287   -0.03457854

     Total force =     0.060393     Total SCF correction =     0.000026


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -37.59
   0.00008923  -0.00034224  -0.00016836           13.13      -50.35      -24.77
  -0.00034224  -0.00035465   0.00021666          -50.35      -52.17       31.87
  -0.00016836   0.00021666  -0.00050111          -24.77       31.87      -73.72


     Entering Dynamics;  it =    10   time =  0.06531 pico-seconds

  new lattice vectors (alat unit) :
   1.405640669  -0.107267141  -0.196339613
   0.557388844   1.125123354  -0.104697805
   0.536475308   0.302161022   1.004313917
  new unit-cell volume =    614.7388 (a.u.)^3
  new positions in cryst coord
As       0.011361095   0.333051258   0.312778438
As      -0.011361095  -0.333051258  -0.312778438
  new positions in cart coord (alat unit)
As       0.369406582   0.468014528   0.277027369
As      -0.369406582  -0.468014528  -0.277027369

     Ekin =     0.16318306 Ry    T = ****** K  Etot =   -25.03855577
     new unit-cell volume =    614.73875 a.u.^3 (    91.09488 Ang^3 )
     density =      2.73066 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.405640669  -0.107267141  -0.196339613
   0.557388844   1.125123354  -0.104697805
   0.536475308   0.302161022   1.004313917

ATOMIC_POSITIONS (crystal)
As            0.0113610952        0.3330512576        0.3127784376
As           -0.0113610952       -0.3330512576       -0.3127784376



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

     negative rho (up, down):  9.363E-04 0.000E+00
     extrapolated charge   10.42450, renormalised to   10.00000

     total cpu time spent up to now is        1.5 secs

     Self-consistent Calculation

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

     negative rho (up, down):  2.979E-07 0.000E+00

     total cpu time spent up to now is        1.5 secs

     total energy              =     -25.20576472 Ry
     estimated scf accuracy    <       0.00310407 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.10E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -25.21219684 Ry
     estimated scf accuracy    <       0.00306174 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.06E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -25.21192413 Ry
     estimated scf accuracy    <       0.00075873 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.59E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -25.21199024 Ry
     estimated scf accuracy    <       0.00002771 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.77E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -25.21200620 Ry
     estimated scf accuracy    <       0.00000197 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.97E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -25.21200608 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.44E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -25.21200605 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.36E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8669  -5.7056  -1.5180  -0.8750  -0.8425   2.2979   2.8974   3.5046
     4.2969

     the Fermi energy is     0.5740 ev

!    total energy              =     -25.21200609 Ry
     estimated scf accuracy    <          1.7E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.21200609 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =    -0.02499930   -0.00767212    0.03432717
     atom    2 type  1   force =     0.02499930    0.00767212   -0.03432717

     Total force =     0.061028     Total SCF correction =     0.000035


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -47.84
  -0.00005818  -0.00023599  -0.00007730           -8.56      -34.72      -11.37
  -0.00023599  -0.00041357   0.00016398          -34.72      -60.84       24.12
  -0.00007730   0.00016398  -0.00050386          -11.37       24.12      -74.12


     Entering Dynamics;  it =    11   time =  0.07257 pico-seconds

  new lattice vectors (alat unit) :
   1.449893782  -0.140757024  -0.227405871
   0.555871629   1.123554122  -0.099290216
   0.536787978   0.305502205   1.006750552
  new unit-cell volume =    643.8480 (a.u.)^3
  new positions in cryst coord
As       0.009127392   0.330679785   0.316209134
As      -0.009127392  -0.330679785  -0.316209134
  new positions in cart coord (alat unit)
As       0.366786521   0.466854479   0.283434831
As      -0.366786521  -0.466854479  -0.283434831

     Ekin =     0.17496067 Ry    T = ****** K  Etot =   -25.03704542
     new unit-cell volume =    643.84795 a.u.^3 (    95.40842 Ang^3 )
     density =      2.60720 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.449893782  -0.140757024  -0.227405871
   0.555871629   1.123554122  -0.099290216
   0.536787978   0.305502205   1.006750552

ATOMIC_POSITIONS (crystal)
As            0.0091273919        0.3306797851        0.3162091343
As           -0.0091273919       -0.3306797851       -0.3162091343



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

     negative rho (up, down):  1.166E-03 0.000E+00
     extrapolated charge   10.45209, renormalised to   10.00000

     total cpu time spent up to now is        1.7 secs

     Self-consistent Calculation

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

     negative rho (up, down):  1.793E-05 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -25.20734706 Ry
     estimated scf accuracy    <       0.00377660 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-05,  avg # of iterations =  3.0

     negative rho (up, down):  1.187E-06 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -25.21527910 Ry
     estimated scf accuracy    <       0.00366684 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -25.21494197 Ry
     estimated scf accuracy    <       0.00091825 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.18E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -25.21501839 Ry
     estimated scf accuracy    <       0.00003654 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -25.21503850 Ry
     estimated scf accuracy    <       0.00000289 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.89E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -25.21503828 Ry
     estimated scf accuracy    <       0.00000108 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -25.21503821 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.05E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -11.0910  -5.9378  -1.7328  -1.2529  -1.2309   2.1168   2.6571   3.0791
     3.9477

     the Fermi energy is     0.2560 ev

!    total energy              =     -25.21503826 Ry
     estimated scf accuracy    <          2.0E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.21503826 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =    -0.02219624   -0.00542272    0.02797259
     atom    2 type  1   force =     0.02219624    0.00542272   -0.02797259

     Total force =     0.051079     Total SCF correction =     0.000036


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -57.25
  -0.00017558  -0.00015205  -0.00001539          -25.83      -22.37       -2.26
  -0.00015205  -0.00046702   0.00012756          -22.37      -68.70       18.76
  -0.00001539   0.00012756  -0.00052498           -2.26       18.76      -77.23


     Entering Dynamics;  it =    12   time =  0.07982 pico-seconds

  new lattice vectors (alat unit) :
   1.445946494  -0.174294685  -0.210378489
   0.554258921   1.121552713  -0.093472956
   0.536948174   0.308941079   1.006728843
  new unit-cell volume =    644.6154 (a.u.)^3
  new positions in cryst coord
As       0.006429373   0.327311051   0.320550360
As      -0.006429373  -0.327311051  -0.320550360
  new positions in cart coord (alat unit)
As       0.362830529   0.465007165   0.290759959
As      -0.362830529  -0.465007165  -0.290759959

     Ekin =     0.17997408 Ry    T = ****** K  Etot =   -25.03506418
     new unit-cell volume =    644.61542 a.u.^3 (    95.52215 Ang^3 )
     density =      2.60410 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.445946494  -0.174294685  -0.210378489
   0.554258921   1.121552713  -0.093472956
   0.536948174   0.308941079   1.006728843

ATOMIC_POSITIONS (crystal)
As            0.0064293730        0.3273110507        0.3205503595
As           -0.0064293730       -0.3273110507       -0.3205503595



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.01191, renormalised to   10.00000

     total cpu time spent up to now is        1.8 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        1.8 secs

     total energy              =     -25.21948364 Ry
     estimated scf accuracy    <       0.00019045 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -25.21952309 Ry
     estimated scf accuracy    <       0.00002095 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -25.21952709 Ry
     estimated scf accuracy    <       0.00000138 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -25.21952716 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -25.21952719 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -11.0733  -5.9158  -1.6550  -1.3565  -1.2472   2.2771   2.6943   2.9074
     3.9109

     the Fermi energy is     0.2329 ev

!    total energy              =     -25.21952722 Ry
     estimated scf accuracy    <          1.5E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.21952722 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.01388102    0.00020715    0.01640630
     atom    2 type  1   force =     0.01388102   -0.00020715   -0.01640630

     Total force =     0.030394     Total SCF correction =     0.000031


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -57.59
  -0.00017549  -0.00013407  -0.00002635          -25.82      -19.72       -3.88
  -0.00013407  -0.00048672   0.00011733          -19.72      -71.60       17.26
  -0.00002635   0.00011733  -0.00051232           -3.88       17.26      -75.36


     Entering Dynamics;  it =    13   time =  0.08708 pico-seconds

  new lattice vectors (alat unit) :
   1.445113469  -0.208396022  -0.210207907
   0.551744002   1.117673465  -0.086972312
   0.536831106   0.306486933   1.004710884
  new unit-cell volume =    646.7105 (a.u.)^3
  new positions in cryst coord
As       0.002402193   0.324651225   0.325121552
As      -0.002402193  -0.324651225  -0.325121552
  new positions in cart coord (alat unit)
As       0.357131170   0.461998960   0.297912534
As      -0.357131170  -0.461998960  -0.297912534

     Ekin =     0.06525529 Ry    T = ****** K  Etot =   -25.15427193
     new unit-cell volume =    646.71055 a.u.^3 (    95.83262 Ang^3 )
     density =      2.59566 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.445113469  -0.208396022  -0.210207907
   0.551744002   1.117673465  -0.086972312
   0.536831106   0.306486933   1.004710884

ATOMIC_POSITIONS (crystal)
As            0.0024021928        0.3246512250        0.3251215519
As           -0.0024021928       -0.3246512250       -0.3251215519



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

     negative rho (up, down):  8.570E-06 0.000E+00
     extrapolated charge   10.03240, renormalised to   10.00000

     total cpu time spent up to now is        1.9 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        1.9 secs

     total energy              =     -25.22227346 Ry
     estimated scf accuracy    <       0.00025044 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.50E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -25.22234810 Ry
     estimated scf accuracy    <       0.00003060 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.06E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -25.22235222 Ry
     estimated scf accuracy    <       0.00000166 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -25.22235241 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.97E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -25.22235244 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.97E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -11.1023  -5.8757  -1.6970  -1.3912  -1.3112   2.3796   2.7311   2.7775
     3.8520

     the Fermi energy is     0.1814 ev

!    total energy              =     -25.22235247 Ry
     estimated scf accuracy    <          3.6E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.22235247 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.00256195    0.00189186    0.00264556
     atom    2 type  1   force =     0.00256195   -0.00189186   -0.00264556

     Total force =     0.005855     Total SCF correction =     0.000028


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -56.58
  -0.00018090  -0.00010040  -0.00002151          -26.61      -14.77       -3.16
  -0.00010040  -0.00048533   0.00009973          -14.77      -71.39       14.67
  -0.00002151   0.00009973  -0.00048768           -3.16       14.67      -71.74


     Entering Dynamics;  it =    14   time =  0.09434 pico-seconds

  new lattice vectors (alat unit) :
   1.443389557  -0.242930258  -0.209956316
   0.548411839   1.112006742  -0.079845259
   0.536331812   0.306304794   1.000863509
  new unit-cell volume =    646.1297 (a.u.)^3
  new positions in cryst coord
As      -0.000503470   0.320325737   0.329499387
As       0.000503470  -0.320325737  -0.329499387
  new positions in cart coord (alat unit)
As       0.351664727   0.457253929   0.304313128
As      -0.351664727  -0.457253929  -0.304313128

     Ekin =     0.06930737 Ry    T = ****** K  Etot =   -25.15304511
     new unit-cell volume =    646.12974 a.u.^3 (    95.74655 Ang^3 )
     density =      2.59799 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.443389557  -0.242930258  -0.209956316
   0.548411839   1.112006742  -0.079845259
   0.536331812   0.306304794   1.000863509

ATOMIC_POSITIONS (crystal)
As           -0.0005034696        0.3203257370        0.3294993872
As            0.0005034696       -0.3203257370       -0.3294993872



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

     negative rho (up, down):  2.261E-05 0.000E+00
     extrapolated charge    9.99101, renormalised to   10.00000

     total cpu time spent up to now is        2.0 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        2.0 secs

     total energy              =     -25.22360092 Ry
     estimated scf accuracy    <       0.00029417 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.94E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -25.22366546 Ry
     estimated scf accuracy    <       0.00003556 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.56E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -25.22367274 Ry
     estimated scf accuracy    <       0.00000189 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -25.22367277 Ry
     estimated scf accuracy    <       0.00000048 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.80E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -25.22367289 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -11.1232  -5.7869  -1.8457  -1.3557  -1.2746   2.4570   2.7327   2.7978
     3.8225

     the Fermi energy is     0.1541 ev

!    total energy              =     -25.22367293 Ry
     estimated scf accuracy    <          5.6E-10 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.22367293 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =     0.00870217    0.01079917   -0.01060751
     atom    2 type  1   force =    -0.00870217   -0.01079917    0.01060751

     Total force =     0.024693     Total SCF correction =     0.000020


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -53.01
  -0.00018472  -0.00006453  -0.00001538          -27.17       -9.49       -2.26
  -0.00006453  -0.00046066   0.00005850           -9.49      -67.77        8.61
  -0.00001538   0.00005850  -0.00043565           -2.26        8.61      -64.09


     Entering Dynamics;  it =    15   time =  0.10159 pico-seconds

  new lattice vectors (alat unit) :
   1.440696403  -0.277696869  -0.209555525
   0.544397846   1.104915681  -0.072329714
   0.535408023   0.305870840   0.995435501
  new unit-cell volume =    643.1433 (a.u.)^3
  new positions in cryst coord
As      -0.000371144   0.320647544   0.329265369
As       0.000371144  -0.320647544  -0.329265369
  new positions in cart coord (alat unit)
As       0.350316447   0.455104240   0.304647867
As      -0.350316447  -0.455104240  -0.304647867

     Ekin =     0.07081519 Ry    T = ****** K  Etot =   -25.15285774
     new unit-cell volume =    643.14331 a.u.^3 (    95.30401 Ang^3 )
     density =      2.61006 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.440696403  -0.277696869  -0.209555525
   0.544397846   1.104915681  -0.072329714
   0.535408023   0.305870840   0.995435501

ATOMIC_POSITIONS (crystal)
As           -0.0003711439        0.3206475445        0.3292653688
As            0.0003711439       -0.3206475445       -0.3292653688



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

     negative rho (up, down):  1.255E-04 0.000E+00
     extrapolated charge    9.95357, renormalised to   10.00000

     total cpu time spent up to now is        2.1 secs

     Self-consistent Calculation

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

     negative rho (up, down):  3.119E-06 0.000E+00

     total cpu time spent up to now is        2.1 secs

     total energy              =     -25.22540912 Ry
     estimated scf accuracy    <       0.00011693 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -25.22551334 Ry
     estimated scf accuracy    <       0.00004060 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.06E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -25.22551412 Ry
     estimated scf accuracy    <       0.00000546 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.46E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -25.22551537 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -11.1703  -5.6355  -1.8656  -1.4029  -1.2809   2.5155   2.7401   2.9180
     3.8098

     the Fermi energy is     0.1328 ev

!    total energy              =     -25.22551534 Ry
     estimated scf accuracy    <       0.00000007 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.22551534 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00834081    0.01061057   -0.00870950
     atom    2 type  1   force =    -0.00834081   -0.01061057    0.00870950

     Total force =     0.022716     Total SCF correction =     0.000088


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -46.42
  -0.00017840  -0.00001511  -0.00000100          -26.24       -2.22       -0.15
  -0.00001511  -0.00041193   0.00001353           -2.22      -60.60        1.99
  -0.00000100   0.00001353  -0.00035627           -0.15        1.99      -52.41


     Entering Dynamics;  it =    16   time =  0.10885 pico-seconds

  new lattice vectors (alat unit) :
   1.436947805  -0.275269622  -0.208830667
   0.539876377   1.096859398  -0.064578806
   0.534232281   0.305193665   0.988804515
  new unit-cell volume =    630.8920 (a.u.)^3
  new positions in cryst coord
As      -0.000091495   0.321600081   0.328731599
As       0.000091495  -0.321600081  -0.328731599
  new positions in cart coord (alat unit)
As       0.349111846   0.453102059   0.304301847
As      -0.349111846  -0.453102059  -0.304301847

     Ekin =     0.06511091 Ry    T = ****** K  Etot =   -25.16040443
     new unit-cell volume =    630.89200 a.u.^3 (    93.48855 Ang^3 )
     density =      2.66074 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.436947805  -0.275269622  -0.208830667
   0.539876377   1.096859398  -0.064578806
   0.534232281   0.305193665   0.988804515

ATOMIC_POSITIONS (crystal)
As           -0.0000914947        0.3216000811        0.3287315994
As            0.0000914947       -0.3216000811       -0.3287315994



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.80582, renormalised to   10.00000

     total cpu time spent up to now is        2.3 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        2.3 secs

     total energy              =     -25.22802583 Ry
     estimated scf accuracy    <       0.00091673 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.17E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -25.22957389 Ry
     estimated scf accuracy    <       0.00060336 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.03E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -25.22954303 Ry
     estimated scf accuracy    <       0.00012584 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -25.22954252 Ry
     estimated scf accuracy    <       0.00002106 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -25.22954716 Ry
     estimated scf accuracy    <       0.00000177 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -11.1517  -5.3884  -1.7787  -1.3459  -1.2102   2.6744   2.8441   3.1356
     3.8864

     the Fermi energy is     0.1949 ev

!    total energy              =     -25.22954746 Ry
     estimated scf accuracy    <       0.00000009 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.22954746 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =     0.00738280    0.00866878   -0.00552643
     atom    2 type  1   force =    -0.00738280   -0.00866878    0.00552643

     Total force =     0.017899     Total SCF correction =     0.000058


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -36.01
  -0.00015016   0.00001454   0.00001325          -22.09        2.14        1.95
   0.00001454  -0.00032558  -0.00002329            2.14      -47.89       -3.43
   0.00001325  -0.00002329  -0.00025866            1.95       -3.43      -38.05


     Entering Dynamics;  it =    17   time =  0.11611 pico-seconds

  new lattice vectors (alat unit) :
   1.432115640  -0.274871240  -0.207803625
   0.535164464   1.086667916  -0.056774425
   0.532882329   0.303850552   0.980684698
  new unit-cell volume =    616.6929 (a.u.)^3
  new positions in cryst coord
As       0.000336289   0.323039154   0.328086997
As      -0.000336289  -0.323039154  -0.328086997
  new positions in cart coord (alat unit)
As       0.348192444   0.450633264   0.303339654
As      -0.348192444  -0.450633264  -0.303339654

     Ekin =     0.01288668 Ry    T = ****** K  Etot =   -25.21666079
     new unit-cell volume =    616.69289 a.u.^3 (    91.38446 Ang^3 )
     density =      2.72200 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.432115640  -0.274871240  -0.207803625
   0.535164464   1.086667916  -0.056774425
   0.532882329   0.303850552   0.980684698

ATOMIC_POSITIONS (crystal)
As            0.0003362887        0.3230391545        0.3280869974
As           -0.0003362887       -0.3230391545       -0.3280869974



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.76976, renormalised to   10.00000

     total cpu time spent up to now is        2.4 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        2.4 secs

     total energy              =     -25.23043821 Ry
     estimated scf accuracy    <       0.00126225 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -25.23260130 Ry
     estimated scf accuracy    <       0.00083774 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.38E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -25.23254786 Ry
     estimated scf accuracy    <       0.00017666 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -25.23255508 Ry
     estimated scf accuracy    <       0.00001504 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -25.23256279 Ry
     estimated scf accuracy    <       0.00000096 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.56E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -25.23256278 Ry
     estimated scf accuracy    <       0.00000048 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.79E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -25.23256262 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.03E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -11.1333  -5.0846  -1.6634  -1.2808  -1.1356   2.8360   2.9984   3.4002
     3.9769

     the Fermi energy is     0.2674 ev

!    total energy              =     -25.23256267 Ry
     estimated scf accuracy    <          5.3E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23256267 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =     0.00508180    0.00467983   -0.00141490
     atom    2 type  1   force =    -0.00508180   -0.00467983    0.00141490

     Total force =     0.009973     Total SCF correction =     0.000038


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -22.44
  -0.00011286   0.00005608   0.00003599          -16.60        8.25        5.29
   0.00005608  -0.00021288  -0.00006582            8.25      -31.32       -9.68
   0.00003599  -0.00006582  -0.00013183            5.29       -9.68      -19.39


     Entering Dynamics;  it =    18   time =  0.12336 pico-seconds

  new lattice vectors (alat unit) :
   1.426406575  -0.273803789  -0.206331780
   0.537217614   1.075111456  -0.062594037
   0.533440808   0.301921202   0.971730293
  new unit-cell volume =    604.3230 (a.u.)^3
  new positions in cryst coord
As       0.000894723   0.324635053   0.327735501
As      -0.000894723  -0.324635053  -0.327735501
  new positions in cart coord (alat unit)
As       0.350503397   0.447724182   0.297965686
As      -0.350503397  -0.447724182  -0.297965686

     Ekin =     0.01634808 Ry    T = ****** K  Etot =   -25.21621459
     new unit-cell volume =    604.32301 a.u.^3 (    89.55143 Ang^3 )
     density =      2.77772 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.426406575  -0.273803789  -0.206331780
   0.537217614   1.075111456  -0.062594037
   0.533440808   0.301921202   0.971730293

ATOMIC_POSITIONS (crystal)
As            0.0008947227        0.3246350526        0.3277355012
As           -0.0008947227       -0.3246350526       -0.3277355012



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.79532, renormalised to   10.00000

     total cpu time spent up to now is        2.5 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        2.5 secs

     total energy              =     -25.23285335 Ry
     estimated scf accuracy    <       0.00090786 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.08E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -25.23451607 Ry
     estimated scf accuracy    <       0.00065436 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.54E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -25.23446307 Ry
     estimated scf accuracy    <       0.00014645 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.46E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -25.23447864 Ry
     estimated scf accuracy    <       0.00000449 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.49E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -25.23448045 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.56E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -11.1105  -4.8540  -1.5208  -1.2074  -1.0936   2.9048   3.2242   3.6065
     4.0711

     the Fermi energy is     0.3437 ev

!    total energy              =     -25.23448044 Ry
     estimated scf accuracy    <       0.00000008 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23448044 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.00096642   -0.00329328   -0.00058291
     atom    2 type  1   force =     0.00096642    0.00329328    0.00058291

     Total force =     0.004923     Total SCF correction =     0.000059


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      -11.44
  -0.00007143   0.00008465   0.00005499          -10.51       12.45        8.09
   0.00008465  -0.00011842  -0.00007390           12.45      -17.42      -10.87
   0.00005499  -0.00007390  -0.00004345            8.09      -10.87       -6.39


     Entering Dynamics;  it =    19   time =  0.13062 pico-seconds

  new lattice vectors (alat unit) :
   1.419982220  -0.271829076  -0.204271336
   0.537651643   1.062875123  -0.062873137
   0.533830173   0.299528798   0.962418569
  new unit-cell volume =    589.8458 (a.u.)^3
  new positions in cryst coord
As       0.000897019   0.324523656   0.327717546
As      -0.000897019  -0.324523656  -0.327717546
  new positions in cart coord (alat unit)
As       0.350699942   0.442845127   0.294814396
As      -0.350699942  -0.442845127  -0.294814396

     Ekin =     0.01250739 Ry    T = ****** K  Etot =   -25.22197305
     new unit-cell volume =    589.84578 a.u.^3 (    87.40613 Ang^3 )
     density =      2.84590 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.419982220  -0.271829076  -0.204271336
   0.537651643   1.062875123  -0.062873137
   0.533830173   0.299528798   0.962418569

ATOMIC_POSITIONS (crystal)
As            0.0008970188        0.3245236558        0.3277175459
As           -0.0008970188       -0.3245236558       -0.3277175459



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.75457, renormalised to   10.00000

     total cpu time spent up to now is        2.7 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        2.7 secs

     total energy              =     -25.23267478 Ry
     estimated scf accuracy    <       0.00131848 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -25.23508136 Ry
     estimated scf accuracy    <       0.00096177 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.62E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -25.23501328 Ry
     estimated scf accuracy    <       0.00021181 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.12E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -25.23502216 Ry
     estimated scf accuracy    <       0.00001733 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -25.23503134 Ry
     estimated scf accuracy    <       0.00000103 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -25.23503133 Ry
     estimated scf accuracy    <       0.00000046 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.61E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -25.23503117 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.16E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -11.0654  -4.5615  -1.4174  -1.1125  -0.9568   3.0904   3.3994   3.8638
     4.1826

     the Fermi energy is     0.4386 ev

!    total energy              =     -25.23503122 Ry
     estimated scf accuracy    <          7.6E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23503122 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =    -0.00091287   -0.00378251   -0.00029823
     atom    2 type  1   force =     0.00091287    0.00378251    0.00029823

     Total force =     0.005519     Total SCF correction =     0.000036


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=        3.02
  -0.00002634   0.00011535   0.00007187           -3.88       16.97       10.57
   0.00011535   0.00000241  -0.00011398           16.97        0.35      -16.77
   0.00007187  -0.00011398   0.00008559           10.57      -16.77       12.59


     Entering Dynamics;  it =    20   time =  0.13788 pico-seconds

  new lattice vectors (alat unit) :
   1.413141452  -0.268751787  -0.201515682
   0.538837387   1.065623940  -0.063671273
   0.534900491   0.296752215   0.967237322
  new unit-cell volume =    590.8910 (a.u.)^3
  new positions in cryst coord
As       0.000958557   0.324249539   0.327692465
As      -0.000958557  -0.324249539  -0.327692465
  new positions in cart coord (alat unit)
As       0.351355211   0.442513922   0.296117837
As      -0.351355211  -0.442513922  -0.296117837

     Ekin =     0.01231463 Ry    T = ****** K  Etot =   -25.22271659
     new unit-cell volume =    590.89102 a.u.^3 (    87.56102 Ang^3 )
     density =      2.84086 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.413141452  -0.268751787  -0.201515682
   0.538837387   1.065623940  -0.063671273
   0.534900491   0.296752215   0.967237322

ATOMIC_POSITIONS (crystal)
As            0.0009585570        0.3242495388        0.3276924647
As           -0.0009585570       -0.3242495388       -0.3276924647



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.01769, renormalised to   10.00000

     total cpu time spent up to now is        2.8 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        2.8 secs

     total energy              =     -25.23602838 Ry
     estimated scf accuracy    <       0.00003030 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.03E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.8 secs

     total energy              =     -25.23604740 Ry
     estimated scf accuracy    <       0.00000652 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.52E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.8 secs

     total energy              =     -25.23604783 Ry
     estimated scf accuracy    <       0.00000062 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.21E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.8 secs

     total energy              =     -25.23604797 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -11.0315  -4.6504  -1.4054  -1.0779  -0.9524   3.0673   3.3919   3.8014
     4.1940

     the Fermi energy is     0.4557 ev

!    total energy              =     -25.23604798 Ry
     estimated scf accuracy    <       0.00000003 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23604798 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00127250   -0.00305206   -0.00188013
     atom    2 type  1   force =     0.00127250    0.00305206    0.00188013

     Total force =     0.005379     Total SCF correction =     0.000043


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -2.17
  -0.00002613   0.00008577   0.00005206           -3.84       12.62        7.66
   0.00008577  -0.00004460  -0.00008785           12.62       -6.56      -12.92
   0.00005206  -0.00008785   0.00002655            7.66      -12.92        3.91


     Entering Dynamics;  it =    21   time =  0.14513 pico-seconds

  new lattice vectors (alat unit) :
   1.405953290  -0.264847625  -0.198260638
   0.540569491   1.065686529  -0.064917193
   0.536446086   0.293614361   0.967424430
  new unit-cell volume =    587.7189 (a.u.)^3
  new positions in cryst coord
As       0.001042154   0.323997466   0.327438991
As      -0.001042154  -0.323997466  -0.327438991
  new positions in cart coord (alat unit)
As       0.352261730   0.441144514   0.295532855
As      -0.352261730  -0.441144514  -0.295532855

     Ekin =     0.00272640 Ry    T = ****** K  Etot =   -25.23332158
     new unit-cell volume =    587.71889 a.u.^3 (    87.09095 Ang^3 )
     density =      2.85620 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.405953290  -0.264847625  -0.198260638
   0.540569491   1.065686529  -0.064917193
   0.536446086   0.293614361   0.967424430

ATOMIC_POSITIONS (crystal)
As            0.0010421536        0.3239974664        0.3274389911
As           -0.0010421536       -0.3239974664       -0.3274389911



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.94603, renormalised to   10.00000

     total cpu time spent up to now is        2.9 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        2.9 secs

     total energy              =     -25.23672055 Ry
     estimated scf accuracy    <       0.00005174 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.17E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.9 secs

     total energy              =     -25.23682541 Ry
     estimated scf accuracy    <       0.00004756 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.76E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.9 secs

     total energy              =     -25.23682073 Ry
     estimated scf accuracy    <       0.00001203 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.9 secs

     total energy              =     -25.23682221 Ry
     estimated scf accuracy    <       0.00000124 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.9896  -4.6482  -1.3702  -1.0195  -0.9052   3.1066   3.4293   3.8171
     4.2378

     the Fermi energy is     0.4990 ev

!    total energy              =     -25.23682244 Ry
     estimated scf accuracy    <       0.00000006 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23682244 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00100333   -0.00236638   -0.00176156
     atom    2 type  1   force =     0.00100333    0.00236638    0.00176156

     Total force =     0.004407     Total SCF correction =     0.000030


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -2.41
  -0.00001223   0.00006486   0.00003740           -1.80        9.54        5.50
   0.00006486  -0.00005225  -0.00007749            9.54       -7.69      -11.40
   0.00003740  -0.00007749   0.00001526            5.50      -11.40        2.24


     Entering Dynamics;  it =    22   time =  0.15239 pico-seconds

  new lattice vectors (alat unit) :
   1.398619018  -0.260305823  -0.194637659
   0.542783223   1.065662699  -0.066598644
   0.538404418   0.290092074   0.967723864
  new unit-cell volume =    584.4678 (a.u.)^3
  new positions in cryst coord
As       0.001167466   0.323689402   0.327078774
As      -0.001167466  -0.323689402  -0.327078774
  new positions in cart coord (alat unit)
As       0.353426674   0.439522783   0.294737427
As      -0.353426674  -0.439522783  -0.294737427

     Ekin =     0.00346570 Ry    T = ****** K  Etot =   -25.23335674
     new unit-cell volume =    584.46784 a.u.^3 (    86.60920 Ang^3 )
     density =      2.87208 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.398619018  -0.260305823  -0.194637659
   0.542783223   1.065662699  -0.066598644
   0.538404418   0.290092074   0.967723864

ATOMIC_POSITIONS (crystal)
As            0.0011674662        0.3236894018        0.3270787736
As           -0.0011674662       -0.3236894018       -0.3270787736



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.94438, renormalised to   10.00000

     total cpu time spent up to now is        3.0 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        3.0 secs

     total energy              =     -25.23739431 Ry
     estimated scf accuracy    <       0.00005356 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.36E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -25.23750277 Ry
     estimated scf accuracy    <       0.00005031 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.03E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -25.23749793 Ry
     estimated scf accuracy    <       0.00001285 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -25.23749932 Ry
     estimated scf accuracy    <       0.00000184 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.9422  -4.6491  -1.3327  -0.9551  -0.8522   3.1510   3.4674   3.8300
     4.2855

     the Fermi energy is     0.5466 ev

!    total energy              =     -25.23749965 Ry
     estimated scf accuracy    <       0.00000007 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23749965 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00059834   -0.00137232   -0.00139229
     atom    2 type  1   force =     0.00059834    0.00137232    0.00139229

     Total force =     0.002891     Total SCF correction =     0.000033


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -2.97
   0.00000108   0.00004017   0.00002048            0.16        5.91        3.01
   0.00004017  -0.00006262  -0.00006545            5.91       -9.21       -9.63
   0.00002048  -0.00006545   0.00000101            3.01       -9.63        0.15


     Entering Dynamics;  it =    23   time =  0.15965 pico-seconds

  new lattice vectors (alat unit) :
   1.400609847  -0.255346120  -0.190796089
   0.545386980   1.065487822  -0.068698253
   0.540689142   0.286153580   0.968035760
  new unit-cell volume =    584.5159 (a.u.)^3
  new positions in cryst coord
As       0.001340316   0.323414794   0.326590236
As      -0.001340316  -0.323414794  -0.326590236
  new positions in cart coord (alat unit)
As       0.354847273   0.437707245   0.293677269
As      -0.354847273  -0.437707245  -0.293677269

     Ekin =     0.00411234 Ry    T = ****** K  Etot =   -25.23338731
     new unit-cell volume =    584.51594 a.u.^3 (    86.61633 Ang^3 )
     density =      2.87185 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.400609847  -0.255346120  -0.190796089
   0.545386980   1.065487822  -0.068698253
   0.540689142   0.286153580   0.968035760

ATOMIC_POSITIONS (crystal)
As            0.0013403164        0.3234147941        0.3265902360
As           -0.0013403164       -0.3234147941       -0.3265902360



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.00082, renormalised to   10.00000

     total cpu time spent up to now is        3.1 secs

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.30E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.1 secs

     total energy              =     -25.23796645 Ry
     estimated scf accuracy    <       0.00000732 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.32E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.1 secs

     total energy              =     -25.23796705 Ry
     estimated scf accuracy    <       0.00000079 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.86E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.1 secs

     total energy              =     -25.23796707 Ry
     estimated scf accuracy    <       0.00000097 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.86E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.9259  -4.6833  -1.3291  -0.9372  -0.8366   3.1592   3.4700   3.8027
     4.2955

     the Fermi energy is     0.5582 ev

!    total energy              =     -25.23796726 Ry
     estimated scf accuracy    <       0.00000003 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23796726 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00041174   -0.00051052   -0.00063107
     atom    2 type  1   force =     0.00041174    0.00051052    0.00063107

     Total force =     0.001287     Total SCF correction =     0.000069


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -4.95
  -0.00000382   0.00002290   0.00000952           -0.56        3.37        1.40
   0.00002290  -0.00007885  -0.00005332            3.37      -11.60       -7.84
   0.00000952  -0.00005332  -0.00001822            1.40       -7.84       -2.68


     Entering Dynamics;  it =    24   time =  0.16690 pico-seconds

  new lattice vectors (alat unit) :
   1.400626919  -0.250124866  -0.186830925
   0.548226424   1.064966837  -0.071122788
   0.543158892   0.281822746   0.967752617
  new unit-cell volume =    583.3324 (a.u.)^3
  new positions in cryst coord
As       0.001480187   0.323153765   0.326051083
As      -0.001480187  -0.323153765  -0.326051083
  new positions in cart coord (alat unit)
As       0.356332167   0.435666423   0.292276648
As      -0.356332167  -0.435666423  -0.292276648

     Ekin =     0.00299897 Ry    T = ****** K  Etot =   -25.23496828
     new unit-cell volume =    583.33237 a.u.^3 (    86.44094 Ang^3 )
     density =      2.87767 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.400626919  -0.250124866  -0.186830925
   0.548226424   1.064966837  -0.071122788
   0.543158892   0.281822746   0.967752617

ATOMIC_POSITIONS (crystal)
As            0.0014801866        0.3231537648        0.3260510832
As           -0.0014801866       -0.3231537648       -0.3260510832



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.97971, renormalised to   10.00000

     total cpu time spent up to now is        3.3 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        3.3 secs

     total energy              =     -25.23835631 Ry
     estimated scf accuracy    <       0.00001137 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.3 secs

     total energy              =     -25.23836894 Ry
     estimated scf accuracy    <       0.00000745 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.45E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.3 secs

     total energy              =     -25.23836882 Ry
     estimated scf accuracy    <       0.00000155 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.3 secs

     total energy              =     -25.23836884 Ry
     estimated scf accuracy    <       0.00000142 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.9015  -4.7032  -1.3143  -0.9050  -0.8086   3.1812   3.4876   3.7902
     4.3195

     the Fermi energy is     0.5823 ev

!    total energy              =     -25.23836907 Ry
     estimated scf accuracy    <       0.00000001 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23836907 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00005483    0.00015999    0.00021918
     atom    2 type  1   force =     0.00005483   -0.00015999   -0.00021918

     Total force =     0.000392     Total SCF correction =     0.000009


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -6.12
  -0.00000247   0.00000292  -0.00000343           -0.36        0.43       -0.51
   0.00000292  -0.00008987  -0.00004090            0.43      -13.22       -6.02
  -0.00000343  -0.00004090  -0.00003249           -0.51       -6.02       -4.78


     Entering Dynamics;  it =    25   time =  0.17416 pico-seconds

  new lattice vectors (alat unit) :
   1.400732855  -0.244810591  -0.182850925
   0.551190688   1.063968955  -0.073831471
   0.545711573   0.277089735   0.967535871
  new unit-cell volume =    581.9903 (a.u.)^3
  new positions in cryst coord
As       0.001478095   0.323156231   0.326061169
As      -0.001478095  -0.323156231  -0.326061169
  new positions in cart coord (alat unit)
As       0.358126475   0.433814547   0.291346506
As      -0.358126475  -0.433814547  -0.291346506

     Ekin =     0.00335795 Ry    T = ****** K  Etot =   -25.23501112
     new unit-cell volume =    581.99027 a.u.^3 (    86.24206 Ang^3 )
     density =      2.88431 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.400732855  -0.244810591  -0.182850925
   0.551190688   1.063968955  -0.073831471
   0.545711573   0.277089735   0.967535871

ATOMIC_POSITIONS (crystal)
As            0.0014780950        0.3231562307        0.3260611685
As           -0.0014780950       -0.3231562307       -0.3260611685



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.97694, renormalised to   10.00000

     total cpu time spent up to now is        3.4 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        3.4 secs

     total energy              =     -25.23863807 Ry
     estimated scf accuracy    <       0.00001514 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        3.4 secs

     total energy              =     -25.23865512 Ry
     estimated scf accuracy    <       0.00000856 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.56E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.4 secs

     total energy              =     -25.23865479 Ry
     estimated scf accuracy    <       0.00000162 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.4 secs

     total energy              =     -25.23865510 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8794  -4.7173  -1.2816  -0.8726  -0.7975   3.1799   3.5312   3.7814
     4.3449

     the Fermi energy is     0.6069 ev

!    total energy              =     -25.23865510 Ry
     estimated scf accuracy    <       0.00000002 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23865510 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00098501   -0.00106294   -0.00120482
     atom    2 type  1   force =     0.00098501    0.00106294    0.00120482

     Total force =     0.002665     Total SCF correction =     0.000018


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -6.97
   0.00000313  -0.00001182  -0.00001397            0.46       -1.74       -2.06
  -0.00001182  -0.00009492  -0.00002003           -1.74      -13.96       -2.95
  -0.00001397  -0.00002003  -0.00005045           -2.06       -2.95       -7.42


     Entering Dynamics;  it =    26   time =  0.18142 pico-seconds

  new lattice vectors (alat unit) :
   1.401020154  -0.246470623  -0.186204401
   0.554208045   1.062412895  -0.076721032
   0.548276804   0.272024303   0.967004176
  new unit-cell volume =    582.7364 (a.u.)^3
  new positions in cryst coord
As       0.001480508   0.323130047   0.326008343
As      -0.001480508  -0.323130047  -0.326008343
  new positions in cart coord (alat unit)
As       0.359898305   0.431614818   0.290184881
As      -0.359898305  -0.431614818  -0.290184881

     Ekin =     0.00354770 Ry    T = ****** K  Etot =   -25.23510740
     new unit-cell volume =    582.73643 a.u.^3 (    86.35263 Ang^3 )
     density =      2.88062 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.401020154  -0.246470623  -0.186204401
   0.554208045   1.062412895  -0.076721032
   0.548276804   0.272024303   0.967004176

ATOMIC_POSITIONS (crystal)
As            0.0014805082        0.3231300465        0.3260083427
As           -0.0014805082       -0.3231300465       -0.3260083427



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.01280, renormalised to   10.00000

     total cpu time spent up to now is        3.5 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        3.5 secs

     total energy              =     -25.23869664 Ry
     estimated scf accuracy    <       0.00001492 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -25.23870643 Ry
     estimated scf accuracy    <       0.00000389 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.89E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -25.23870663 Ry
     estimated scf accuracy    <       0.00000039 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.90E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -25.23870667 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.79E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8821  -4.7463  -1.2770  -0.8763  -0.8111   3.1554   3.5504   3.7560
     4.3417

     the Fermi energy is     0.6038 ev

!    total energy              =     -25.23870672 Ry
     estimated scf accuracy    <          6.4E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23870672 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00206543   -0.00224608   -0.00243404
     atom    2 type  1   force =     0.00206543    0.00224608    0.00243404

     Total force =     0.005520     Total SCF correction =     0.000029


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -8.65
  -0.00000168  -0.00001636  -0.00001593           -0.25       -2.41       -2.34
  -0.00001636  -0.00010515  -0.00000704           -2.41      -15.47       -1.04
  -0.00001593  -0.00000704  -0.00006951           -2.34       -1.04      -10.23


     Entering Dynamics;  it =    27   time =  0.18867 pico-seconds

  new lattice vectors (alat unit) :
   1.401406717  -0.246558066  -0.186313761
   0.553195460   1.060141843  -0.079711590
   0.546123214   0.266648919   0.966006325
  new unit-cell volume =    581.5012 (a.u.)^3
  new positions in cryst coord
As       0.001488683   0.323034380   0.325834198
As      -0.001488683  -0.323034380  -0.325834198
  new positions in cart coord (alat unit)
As       0.358733022   0.428978553   0.288730950
As      -0.358733022  -0.428978553  -0.288730950

     Ekin =     0.00220019 Ry    T = ****** K  Etot =   -25.23650653
     new unit-cell volume =    581.50124 a.u.^3 (    86.16959 Ang^3 )
     density =      2.88673 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.401406717  -0.246558066  -0.186313761
   0.553195460   1.060141843  -0.079711590
   0.546123214   0.266648919   0.966006325

ATOMIC_POSITIONS (crystal)
As            0.0014886831        0.3230343804        0.3258341975
As           -0.0014886831       -0.3230343804       -0.3258341975



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.97876, renormalised to   10.00000

     total cpu time spent up to now is        3.6 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        3.6 secs

     total energy              =     -25.23887686 Ry
     estimated scf accuracy    <       0.00001796 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -25.23889175 Ry
     estimated scf accuracy    <       0.00000740 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.40E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -25.23889159 Ry
     estimated scf accuracy    <       0.00000110 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -25.23889180 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.76E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8890  -4.7350  -1.2610  -0.8761  -0.8131   3.1481   3.6138   3.7662
     4.3516

     the Fermi energy is     0.6095 ev

!    total energy              =     -25.23889182 Ry
     estimated scf accuracy    <       0.00000002 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23889182 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00393394   -0.00441611   -0.00421791
     atom    2 type  1   force =     0.00393394    0.00441611    0.00421791

     Total force =     0.010273     Total SCF correction =     0.000031


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -8.23
   0.00000048  -0.00001295  -0.00001393            0.07       -1.90       -2.05
  -0.00001295  -0.00009750   0.00000195           -1.90      -14.34        0.29
  -0.00001393   0.00000195  -0.00007074           -2.05        0.29      -10.41


     Entering Dynamics;  it =    28   time =  0.19593 pico-seconds

  new lattice vectors (alat unit) :
   1.401880787  -0.246695724  -0.186508022
   0.553195164   1.057223000  -0.082732747
   0.546082497   0.261053163   0.964559409
  new unit-cell volume =    579.9587 (a.u.)^3
  new positions in cryst coord
As       0.001503475   0.322784132   0.325454687
As      -0.001503475  -0.322784132  -0.325454687
  new positions in cart coord (alat unit)
As       0.358395421   0.425844883   0.286935152
As      -0.358395421  -0.425844883  -0.286935152

     Ekin =     0.00187366 Ry    T = ****** K  Etot =   -25.23701817
     new unit-cell volume =    579.95873 a.u.^3 (    85.94102 Ang^3 )
     density =      2.89441 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.401880787  -0.246695724  -0.186508022
   0.553195164   1.057223000  -0.082732747
   0.546082497   0.261053163   0.964559409

ATOMIC_POSITIONS (crystal)
As            0.0015034752        0.3227841316        0.3254546866
As           -0.0015034752       -0.3227841316       -0.3254546866



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.97340, renormalised to   10.00000

     total cpu time spent up to now is        3.8 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        3.8 secs

     total energy              =     -25.23909148 Ry
     estimated scf accuracy    <       0.00001444 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.8 secs

     total energy              =     -25.23911368 Ry
     estimated scf accuracy    <       0.00001081 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.8 secs

     total energy              =     -25.23911265 Ry
     estimated scf accuracy    <       0.00000249 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8882  -4.7198  -1.2481  -0.8684  -0.8002   3.1608   3.6653   3.7797
     4.3659

     the Fermi energy is     0.6204 ev

!    total energy              =     -25.23911309 Ry
     estimated scf accuracy    <       0.00000008 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23911309 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00479818   -0.00540283   -0.00506424
     atom    2 type  1   force =     0.00479818    0.00540283    0.00506424

     Total force =     0.012479     Total SCF correction =     0.000042


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -7.70
   0.00000140  -0.00001358  -0.00001499            0.21       -2.00       -2.21
  -0.00001358  -0.00009024   0.00000731           -2.00      -13.27        1.08
  -0.00001499   0.00000731  -0.00006829           -2.21        1.08      -10.05


     Entering Dynamics;  it =    29   time =  0.20319 pico-seconds

  new lattice vectors (alat unit) :
   1.402458980  -0.246899199  -0.186803211
   0.553189246   1.053701190  -0.085755113
   0.545991665   0.255281934   0.962684669
  new unit-cell volume =    577.9237 (a.u.)^3
  new positions in cryst coord
As       0.001532508   0.322350912   0.324813710
As      -0.001532508  -0.322350912  -0.324813710
  new positions in cart coord (alat unit)
As       0.357815916   0.422202237   0.284763663
As      -0.357815916  -0.422202237  -0.284763663

     Ekin =     0.00218386 Ry    T = 9894.4 K  Etot =   -25.23692923
     new unit-cell volume =    577.92369 a.u.^3 (    85.63946 Ang^3 )
     density =      2.90460 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.402458980  -0.246899199  -0.186803211
   0.553189246   1.053701190  -0.085755113
   0.545991665   0.255281934   0.962684669

ATOMIC_POSITIONS (crystal)
As            0.0015325080        0.3223509124        0.3248137101
As           -0.0015325080       -0.3223509124       -0.3248137101



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.96479, renormalised to   10.00000

     total cpu time spent up to now is        3.9 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        3.9 secs

     total energy              =     -25.23937556 Ry
     estimated scf accuracy    <       0.00001963 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.9 secs

     total energy              =     -25.23941569 Ry
     estimated scf accuracy    <       0.00002024 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.9 secs

     total energy              =     -25.23941437 Ry
     estimated scf accuracy    <       0.00000530 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.30E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.9 secs

     total energy              =     -25.23941390 Ry
     estimated scf accuracy    <       0.00000241 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8840  -4.6944  -1.2397  -0.8574  -0.7729   3.1950   3.7131   3.8017
     4.3837

     the Fermi energy is     0.6348 ev

!    total energy              =     -25.23941438 Ry
     estimated scf accuracy    <       0.00000002 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23941438 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00489189   -0.00550403   -0.00502702
     atom    2 type  1   force =     0.00489189    0.00550403    0.00502702

     Total force =     0.012609     Total SCF correction =     0.000018


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -6.79
   0.00000106  -0.00001588  -0.00001682            0.16       -2.34       -2.47
  -0.00001588  -0.00008054   0.00000665           -2.34      -11.85        0.98
  -0.00001682   0.00000665  -0.00005908           -2.47        0.98       -8.69


     Entering Dynamics;  it =    30   time =  0.21044 pico-seconds

  new lattice vectors (alat unit) :
   1.403152041  -0.247195829  -0.187220612
   0.553159276   1.049634042  -0.088792056
   0.545830726   0.249342595   0.960431543
  new unit-cell volume =    575.4663 (a.u.)^3
  new positions in cryst coord
As       0.001577243   0.321717659   0.323914969
As      -0.001577243  -0.321717659  -0.323914969
  new positions in cart coord (alat unit)
As       0.356976961   0.418061717   0.282236888
As      -0.356976961  -0.418061717  -0.282236888

     Ekin =     0.00258151 Ry    T = 9556.4 K  Etot =   -25.23683287
     new unit-cell volume =    575.46626 a.u.^3 (    85.27530 Ang^3 )
     density =      2.91701 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.403152041  -0.247195829  -0.187220612
   0.553159276   1.049634042  -0.088792056
   0.545830726   0.249342595   0.960431543

ATOMIC_POSITIONS (crystal)
As            0.0015772431        0.3217176586        0.3239149686
As           -0.0015772431       -0.3217176586       -0.3239149686



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.95730, renormalised to   10.00000

     total cpu time spent up to now is        4.0 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        4.0 secs

     total energy              =     -25.23972229 Ry
     estimated scf accuracy    <       0.00002730 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.73E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.0 secs

     total energy              =     -25.23978364 Ry
     estimated scf accuracy    <       0.00002932 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.73E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.0 secs

     total energy              =     -25.23978004 Ry
     estimated scf accuracy    <       0.00000800 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.00E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.0 secs

     total energy              =     -25.23978121 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.09E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8769  -4.6609  -1.2369  -0.8437  -0.7320   3.2498   3.7561   3.8306
     4.4046

     the Fermi energy is     0.6523 ev

!    total energy              =     -25.23978125 Ry
     estimated scf accuracy    <       0.00000005 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.23978125 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00417809   -0.00466188   -0.00412317
     atom    2 type  1   force =     0.00417809    0.00466188    0.00412317

     Total force =     0.010601     Total SCF correction =     0.000043


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -5.49
  -0.00000046  -0.00001998  -0.00001939           -0.07       -2.94       -2.85
  -0.00001998  -0.00006841   0.00000030           -2.94      -10.06        0.04
  -0.00001939   0.00000030  -0.00004314           -2.85        0.04       -6.35


     Entering Dynamics;  it =    31   time =  0.21770 pico-seconds

  new lattice vectors (alat unit) :
   1.403965621  -0.247626205  -0.187786858
   0.553072786   1.045093178  -0.091898160
   0.545568963   0.243206361   0.957879741
  new unit-cell volume =    572.6863 (a.u.)^3
  new positions in cryst coord
As       0.001637114   0.320897343   0.322807194
As      -0.001637114  -0.320897343  -0.322807194
  new positions in cart coord (alat unit)
As       0.355891625   0.413470995   0.279413167
As      -0.355891625  -0.413470995  -0.279413167

     Ekin =     0.00305146 Ry    T = 9241.4 K  Etot =   -25.23672979
     new unit-cell volume =    572.68627 a.u.^3 (    84.86335 Ang^3 )
     density =      2.93117 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.403965621  -0.247626205  -0.187786858
   0.553072786   1.045093178  -0.091898160
   0.545568963   0.243206361   0.957879741

ATOMIC_POSITIONS (crystal)
As            0.0016371141        0.3208973432        0.3228071937
As           -0.0016371141       -0.3208973432       -0.3228071937



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.95146, renormalised to   10.00000

     total cpu time spent up to now is        4.1 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        4.2 secs

     total energy              =     -25.24009144 Ry
     estimated scf accuracy    <       0.00003576 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.58E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.2 secs

     total energy              =     -25.24017118 Ry
     estimated scf accuracy    <       0.00003932 Ry

     iteration #  3     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        4.2 secs

     total energy              =     -25.24016798 Ry
     estimated scf accuracy    <       0.00001054 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.2 secs

     total energy              =     -25.24016749 Ry
     estimated scf accuracy    <       0.00000326 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.26E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8680  -4.6218  -1.2397  -0.8282  -0.6796   3.3211   3.7961   3.8643
     4.4280

     the Fermi energy is     0.6720 ev

!    total energy              =     -25.24016828 Ry
     estimated scf accuracy    <       0.00000004 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24016828 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00283726   -0.00305355   -0.00259748
     atom    2 type  1   force =     0.00283726    0.00305355    0.00259748

     Total force =     0.006946     Total SCF correction =     0.000024


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -3.93
  -0.00000325  -0.00002643  -0.00002331           -0.48       -3.89       -3.43
  -0.00002643  -0.00005475  -0.00001129           -3.89       -8.05       -1.66
  -0.00002331  -0.00001129  -0.00002212           -3.43       -1.66       -3.25


     Entering Dynamics;  it =    32   time =  0.22496 pico-seconds

  new lattice vectors (alat unit) :
   1.404900488  -0.248248805  -0.188538615
   0.552879351   1.040157656  -0.095168885
   0.545159874   0.236807109   0.955129094
  new unit-cell volume =    569.7040 (a.u.)^3
  new positions in cryst coord
As       0.001705663   0.319928160   0.321576177
As      -0.001705663  -0.319928160  -0.321576177
  new positions in cart coord (alat unit)
As       0.354588388   0.408503821   0.276377973
As      -0.354588388  -0.408503821  -0.276377973

     Ekin =     0.00354855 Ry    T = 8947.3 K  Etot =   -25.23661972
     new unit-cell volume =    569.70397 a.u.^3 (    84.42142 Ang^3 )
     density =      2.94651 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.404900488  -0.248248805  -0.188538615
   0.552879351   1.040157656  -0.095168885
   0.545159874   0.236807109   0.955129094

ATOMIC_POSITIONS (crystal)
As            0.0017056627        0.3199281600        0.3215761769
As           -0.0017056627       -0.3199281600       -0.3215761769



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.94765, renormalised to   10.00000

     total cpu time spent up to now is        4.3 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        4.3 secs

     total energy              =     -25.24044025 Ry
     estimated scf accuracy    <       0.00004088 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.09E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -25.24053273 Ry
     estimated scf accuracy    <       0.00004543 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.09E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -25.24052756 Ry
     estimated scf accuracy    <       0.00001237 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -25.24052887 Ry
     estimated scf accuracy    <       0.00000120 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8580  -4.5787  -1.2455  -0.8119  -0.6195   3.4028   3.8376   3.9012
     4.4526

     the Fermi energy is     0.6930 ev

!    total energy              =     -25.24052911 Ry
     estimated scf accuracy    <       0.00000005 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24052911 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00121149   -0.00103260   -0.00086796
     atom    2 type  1   force =     0.00121149    0.00103260    0.00086796

     Total force =     0.002564     Total SCF correction =     0.000043


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -2.24
  -0.00000789  -0.00003375  -0.00002772           -1.16       -4.97       -4.08
  -0.00003375  -0.00003993  -0.00002663           -4.97       -5.87       -3.92
  -0.00002772  -0.00002663   0.00000220           -4.08       -3.92        0.32


     Entering Dynamics;  it =    33   time =  0.23221 pico-seconds

  new lattice vectors (alat unit) :
   1.405943861  -0.249128185  -0.189515806
   0.552516557   1.034917400  -0.098728614
   0.544545830   0.230054529   0.952295290
  new unit-cell volume =    566.6506 (a.u.)^3
  new positions in cryst coord
As       0.001750876   0.318878081   0.320321872
As      -0.001750876  -0.318878081  -0.320321872
  new positions in cart coord (alat unit)
As       0.353076993   0.403267779   0.273226800
As      -0.353076993  -0.403267779  -0.273226800

     Ekin =     0.00403165 Ry    T = 8672.1 K  Etot =   -25.23649746
     new unit-cell volume =    566.65061 a.u.^3 (    83.96896 Ang^3 )
     density =      2.96239 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.405943861  -0.249128185  -0.189515806
   0.552516557   1.034917400  -0.098728614
   0.544545830   0.230054529   0.952295290

ATOMIC_POSITIONS (crystal)
As            0.0017508761        0.3188780808        0.3203218720
As           -0.0017508761       -0.3188780808       -0.3203218720



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.94612, renormalised to   10.00000

     total cpu time spent up to now is        4.4 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        4.4 secs

     total energy              =     -25.24075810 Ry
     estimated scf accuracy    <       0.00004289 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.29E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.4 secs

     total energy              =     -25.24085499 Ry
     estimated scf accuracy    <       0.00004870 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.29E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.4 secs

     total energy              =     -25.24085002 Ry
     estimated scf accuracy    <       0.00001333 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.4 secs

     total energy              =     -25.24085039 Ry
     estimated scf accuracy    <       0.00000282 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8491  -4.5351  -1.2518  -0.7966  -0.5584   3.4865   3.8849   3.9383
     4.4775

     the Fermi energy is     0.7139 ev

!    total energy              =     -25.24085115 Ry
     estimated scf accuracy    <       0.00000007 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24085115 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00038670    0.00091961    0.00061281
     atom    2 type  1   force =    -0.00038670   -0.00091961   -0.00061281

     Total force =     0.001656     Total SCF correction =     0.000034


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -0.51
  -0.00001312  -0.00004156  -0.00003256           -1.93       -6.11       -4.79
  -0.00004156  -0.00002446  -0.00004272           -6.11       -3.60       -6.28
  -0.00003256  -0.00004272   0.00002711           -4.79       -6.28        3.99


     Entering Dynamics;  it =    34   time =  0.23947 pico-seconds

  new lattice vectors (alat unit) :
   1.407079863  -0.250333422  -0.190762217
   0.551916528   1.029471047  -0.102710685
   0.543663198   0.222853055   0.953183634
  new unit-cell volume =    565.6759 (a.u.)^3
  new positions in cryst coord
As       0.001749232   0.318896568   0.320341587
As      -0.001749232  -0.318896568  -0.320341587
  new positions in cart coord (alat unit)
As       0.352623528   0.399245994   0.272256586
As      -0.352623528  -0.399245994  -0.272256586

     Ekin =     0.00448905 Ry    T = 8414.1 K  Etot =   -25.23636210
     new unit-cell volume =    565.67588 a.u.^3 (    83.82452 Ang^3 )
     density =      2.96749 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.407079863  -0.250333422  -0.190762217
   0.551916528   1.029471047  -0.102710685
   0.543663198   0.222853055   0.953183634

ATOMIC_POSITIONS (crystal)
As            0.0017492324        0.3188965679        0.3203415872
As           -0.0017492324       -0.3188965679       -0.3203415872



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.98277, renormalised to   10.00000

     total cpu time spent up to now is        4.5 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        4.5 secs

     total energy              =     -25.24116588 Ry
     estimated scf accuracy    <       0.00003590 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.59E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.5 secs

     total energy              =     -25.24117826 Ry
     estimated scf accuracy    <       0.00000713 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.13E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.5 secs

     total energy              =     -25.24117871 Ry
     estimated scf accuracy    <       0.00000093 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.32E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.5 secs

     total energy              =     -25.24117883 Ry
     estimated scf accuracy    <       0.00000135 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.32E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8603  -4.5285  -1.2161  -0.8009  -0.5874   3.4501   3.9416   3.9838
     4.4859

     the Fermi energy is     0.7174 ev

!    total energy              =     -25.24117904 Ry
     estimated scf accuracy    <       0.00000001 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24117904 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00370026   -0.00324816   -0.00340964
     atom    2 type  1   force =     0.00370026    0.00324816    0.00340964

     Total force =     0.008470     Total SCF correction =     0.000028


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -0.58
  -0.00001026  -0.00003288  -0.00002728           -1.51       -4.84       -4.01
  -0.00003288  -0.00001601  -0.00002081           -4.84       -2.35       -3.06
  -0.00002728  -0.00002081   0.00001435           -4.01       -3.06        2.11


     Entering Dynamics;  it =    35   time =  0.24673 pico-seconds

  new lattice vectors (alat unit) :
   1.408314304  -0.251808964  -0.192246626
   0.551130404   1.023934086  -0.106953128
   0.542556433   0.215397575   0.953222733
  new unit-cell volume =    564.2886 (a.u.)^3
  new positions in cryst coord
As       0.001741388   0.318797567   0.320181770
As      -0.001741388  -0.318797567  -0.320181770
  new positions in cart coord (alat unit)
As       0.351868132   0.394955575   0.270773369
As      -0.351868132  -0.394955575  -0.270773369

     Ekin =     0.00413646 Ry    T = 8170.9 K  Etot =   -25.23704258
     new unit-cell volume =    564.28862 a.u.^3 (    83.61895 Ang^3 )
     density =      2.97479 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.408314304  -0.251808964  -0.192246626
   0.551130404   1.023934086  -0.106953128
   0.542556433   0.215397575   0.953222733

ATOMIC_POSITIONS (crystal)
As            0.0017413876        0.3187975668        0.3201817701
As           -0.0017413876       -0.3187975668       -0.3201817701



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.97542, renormalised to   10.00000

     total cpu time spent up to now is        4.7 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        4.7 secs

     total energy              =     -25.24137877 Ry
     estimated scf accuracy    <       0.00003341 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.7 secs

     total energy              =     -25.24139827 Ry
     estimated scf accuracy    <       0.00001047 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.7 secs

     total energy              =     -25.24139844 Ry
     estimated scf accuracy    <       0.00000113 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.13E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8732  -4.5140  -1.1841  -0.8051  -0.6072   3.4268   3.9519   4.0872
     4.4971

     the Fermi energy is     0.7226 ev

!    total energy              =     -25.24139869 Ry
     estimated scf accuracy    <       0.00000008 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24139869 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00746569   -0.00718820   -0.00691070
     atom    2 type  1   force =     0.00746569    0.00718820    0.00691070

     Total force =     0.017616     Total SCF correction =     0.000054


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -0.17
  -0.00000680  -0.00002422  -0.00002180           -1.00       -3.56       -3.21
  -0.00002422  -0.00000462  -0.00000234           -3.56       -0.68       -0.34
  -0.00002180  -0.00000234   0.00000788           -3.21       -0.34        1.16


     Entering Dynamics;  it =    36   time =  0.25398 pico-seconds

  new lattice vectors (alat unit) :
   1.409664852  -0.253501771  -0.193937942
   0.550213015   1.024862929  -0.111315782
   0.541275033   0.207859435   0.953314709
  new unit-cell volume =    566.2315 (a.u.)^3
  new positions in cryst coord
As       0.001735102   0.318429326   0.319653883
As      -0.001735102  -0.318429326  -0.319653883
  new positions in cart coord (alat unit)
As       0.350670538   0.392349636   0.268948037
As      -0.350670538  -0.392349636  -0.268948037

     Ekin =     0.00442827 Ry    T = 7941.9 K  Etot =   -25.23697042
     new unit-cell volume =    566.23146 a.u.^3 (    83.90684 Ang^3 )
     density =      2.96458 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.409664852  -0.253501771  -0.193937942
   0.550213015   1.024862929  -0.111315782
   0.541275033   0.207859435   0.953314709

ATOMIC_POSITIONS (crystal)
As            0.0017351018        0.3184293262        0.3196538827
As           -0.0017351018       -0.3184293262       -0.3196538827



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.03431, renormalised to   10.00000

     total cpu time spent up to now is        4.8 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        4.8 secs

     total energy              =     -25.24148236 Ry
     estimated scf accuracy    <       0.00009999 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.8 secs

     total energy              =     -25.24155465 Ry
     estimated scf accuracy    <       0.00002940 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.94E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.8 secs

     total energy              =     -25.24155601 Ry
     estimated scf accuracy    <       0.00000271 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.71E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.8 secs

     total energy              =     -25.24155631 Ry
     estimated scf accuracy    <       0.00000089 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.94E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8892  -4.5853  -1.1898  -0.8271  -0.6384   3.3861   3.8909   4.1266
     4.4819

     the Fermi energy is     0.7071 ev

!    total energy              =     -25.24155648 Ry
     estimated scf accuracy    <       0.00000004 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24155648 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00931892   -0.00908488   -0.00875389
     atom    2 type  1   force =     0.00931892    0.00908488    0.00875389

     Total force =     0.022181     Total SCF correction =     0.000053


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -4.65
  -0.00002144  -0.00002895  -0.00002500           -3.15       -4.26       -3.68
  -0.00002895  -0.00003715   0.00002411           -4.26       -5.46        3.55
  -0.00002500   0.00002411  -0.00003623           -3.68        3.55       -5.33


     Entering Dynamics;  it =    37   time =  0.26124 pico-seconds

  new lattice vectors (alat unit) :
   1.409497849  -0.255409420  -0.195828362
   0.549100860   1.024663430  -0.109195616
   0.539760485   0.211121132   0.953242012
  new unit-cell volume =    566.2459 (a.u.)^3
  new positions in cryst coord
As       0.001732001   0.317734471   0.318643645
As      -0.001732001  -0.317734471  -0.318643645
  new positions in cart coord (alat unit)
As       0.348900772   0.392400930   0.268710123
As      -0.348900772  -0.392400930  -0.268710123

     Ekin =     0.00371756 Ry    T = 7724.9 K  Etot =   -25.23783892
     new unit-cell volume =    566.24591 a.u.^3 (    83.90899 Ang^3 )
     density =      2.96451 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.409497849  -0.255409420  -0.195828362
   0.549100860   1.024663430  -0.109195616
   0.539760485   0.211121132   0.953242012

ATOMIC_POSITIONS (crystal)
As            0.0017320014        0.3177344706        0.3186436449
As           -0.0017320014       -0.3177344706       -0.3186436449



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.00026, renormalised to   10.00000

     total cpu time spent up to now is        4.9 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        4.9 secs

     total energy              =     -25.24188303 Ry
     estimated scf accuracy    <       0.00001759 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.0 secs

     total energy              =     -25.24188680 Ry
     estimated scf accuracy    <       0.00000252 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.0 secs

     total energy              =     -25.24188717 Ry
     estimated scf accuracy    <       0.00000072 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.24E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.0 secs

     total energy              =     -25.24188737 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8847  -4.5705  -1.2395  -0.8328  -0.5919   3.4607   3.9047   4.0516
     4.4732

     the Fermi energy is     0.7017 ev

!    total energy              =     -25.24188740 Ry
     estimated scf accuracy    <          4.7E-10 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24188740 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00449829   -0.00427676   -0.00395750
     atom    2 type  1   force =     0.00449829    0.00427676    0.00395750

     Total force =     0.010410     Total SCF correction =     0.000018


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -3.95
  -0.00003415  -0.00003739  -0.00002820           -5.02       -5.50       -4.15
  -0.00003739  -0.00003724  -0.00001480           -5.50       -5.48       -2.18
  -0.00002820  -0.00001480  -0.00000920           -4.15       -2.18       -1.35


     Entering Dynamics;  it =    38   time =  0.26850 pico-seconds

  new lattice vectors (alat unit) :
   1.409310315  -0.257574650  -0.197915479
   0.547672058   1.024119284  -0.109360411
   0.537917717   0.210858092   0.953097511
  new unit-cell volume =    566.3531 (a.u.)^3
  new positions in cryst coord
As       0.001665978   0.316878390   0.317456699
As      -0.001665978  -0.316878390  -0.317456699
  new positions in cart coord (alat unit)
As       0.346658902   0.391030470   0.267583516
As      -0.346658902  -0.391030470  -0.267583516

     Ekin =     0.00089407 Ry    T = 7517.0 K  Etot =   -25.24099333
     new unit-cell volume =    566.35310 a.u.^3 (    83.92487 Ang^3 )
     density =      2.96395 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.409310315  -0.257574650  -0.197915479
   0.547672058   1.024119284  -0.109360411
   0.537917717   0.210858092   0.953097511

ATOMIC_POSITIONS (crystal)
As            0.0016659777        0.3168783896        0.3174566988
As           -0.0016659777       -0.3168783896       -0.3174566988



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   10.00189, renormalised to   10.00000

     total cpu time spent up to now is        5.1 secs

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  8.02E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.1 secs

     total energy              =     -25.24209937 Ry
     estimated scf accuracy    <       0.00000806 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.1 secs

     total energy              =     -25.24210068 Ry
     estimated scf accuracy    <       0.00000049 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.86E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8831  -4.5756  -1.2833  -0.8398  -0.5513   3.5235   3.9020   4.0088
     4.4669

     the Fermi energy is     0.6975 ev

!    total energy              =     -25.24210077 Ry
     estimated scf accuracy    <       0.00000003 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24210077 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00067211   -0.00070698   -0.00044848
     atom    2 type  1   force =     0.00067211    0.00070698    0.00044848

     Total force =     0.001518     Total SCF correction =     0.000072


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -4.56
  -0.00004912  -0.00004830  -0.00003348           -7.23       -7.11       -4.92
  -0.00004830  -0.00004614  -0.00004121           -7.11       -6.79       -6.06
  -0.00003348  -0.00004121   0.00000234           -4.92       -6.06        0.34


     Entering Dynamics;  it =    39   time =  0.27575 pico-seconds

  new lattice vectors (alat unit) :
   1.408834810  -0.260058557  -0.200222380
   0.545823796   1.023152902  -0.109879121
   0.535660489   0.210118423   0.952828191
  new unit-cell volume =    566.1567 (a.u.)^3
  new positions in cryst coord
As       0.001474898   0.315846528   0.316502113
As      -0.001474898  -0.315846528  -0.316502113
  new positions in cart coord (alat unit)
As       0.344012116   0.389278657   0.266571890
As      -0.344012116  -0.389278657  -0.266571890

     Ekin =     0.00112831 Ry    T = 7320.2 K  Etot =   -25.24097246
     new unit-cell volume =    566.15668 a.u.^3 (    83.89576 Ang^3 )
     density =      2.96497 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.408834810  -0.260058557  -0.200222380
   0.545823796   1.023152902  -0.109879121
   0.535660489   0.210118423   0.952828191

ATOMIC_POSITIONS (crystal)
As            0.0014748984        0.3158465279        0.3165021135
As           -0.0014748984       -0.3158465279       -0.3165021135



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.99653, renormalised to   10.00000

     total cpu time spent up to now is        5.2 secs

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.07E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.2 secs

     total energy              =     -25.24222459 Ry
     estimated scf accuracy    <       0.00000709 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.09E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.2 secs

     total energy              =     -25.24222526 Ry
     estimated scf accuracy    <       0.00000089 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.86E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.2 secs

     total energy              =     -25.24222534 Ry
     estimated scf accuracy    <       0.00000037 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.2 secs

     total energy              =     -25.24222543 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8825  -4.5756  -1.3253  -0.8464  -0.5080   3.5874   3.9039   3.9788
     4.4615

     the Fermi energy is     0.6935 ev

!    total energy              =     -25.24222546 Ry
     estimated scf accuracy    <          1.2E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24222546 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00306835    0.00274036    0.00170595
     atom    2 type  1   force =    -0.00306835   -0.00274036   -0.00170595

     Total force =     0.006298     Total SCF correction =     0.000012


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -4.91
  -0.00006260  -0.00005731  -0.00003788           -9.21       -8.43       -5.57
  -0.00005731  -0.00005235  -0.00006675           -8.43       -7.70       -9.82
  -0.00003788  -0.00006675   0.00001481           -5.57       -9.82        2.18


     Entering Dynamics;  it =    40   time =  0.28301 pico-seconds

  new lattice vectors (alat unit) :
   1.407982049  -0.262909486  -0.202769334
   0.543469860   1.021711801  -0.110936904
   0.532914065   0.208703493   0.952461417
  new unit-cell volume =    565.6370 (a.u.)^3
  new positions in cryst coord
As       0.001487844   0.315922159   0.316571330
As      -0.001487844  -0.315922159  -0.316571330
  new positions in cart coord (alat unit)
As       0.342494343   0.388459772   0.266172862
As      -0.342494343  -0.388459772  -0.266172862

     Ekin =     0.00129107 Ry    T = 7133.6 K  Etot =   -25.24093439
     new unit-cell volume =    565.63704 a.u.^3 (    83.81876 Ang^3 )
     density =      2.96770 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.407982049  -0.262909486  -0.202769334
   0.543469860   1.021711801  -0.110936904
   0.532914065   0.208703493   0.952461417

ATOMIC_POSITIONS (crystal)
As            0.0014878435        0.3159221590        0.3165713296
As           -0.0014878435       -0.3159221590       -0.3165713296



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.99081, renormalised to   10.00000

     total cpu time spent up to now is        5.4 secs

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.10E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.4 secs

     total energy              =     -25.24247472 Ry
     estimated scf accuracy    <       0.00000693 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.93E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.4 secs

     total energy              =     -25.24247807 Ry
     estimated scf accuracy    <       0.00000164 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.4 secs

     total energy              =     -25.24247816 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8991  -4.5570  -1.3152  -0.8602  -0.5260   3.5705   3.9200   4.0289
     4.4594

     the Fermi energy is     0.6878 ev

!    total energy              =     -25.24247820 Ry
     estimated scf accuracy    <       0.00000001 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24247820 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =     0.00089591    0.00046178   -0.00003462
     atom    2 type  1   force =    -0.00089591   -0.00046178    0.00003462

     Total force =     0.001426     Total SCF correction =     0.000029


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -4.11
  -0.00005957  -0.00004429  -0.00002935           -8.76       -6.52       -4.32
  -0.00004429  -0.00004326  -0.00006572           -6.52       -6.36       -9.67
  -0.00002935  -0.00006572   0.00001898           -4.32       -9.67        2.79


     Entering Dynamics;  it =    41   time =  0.29027 pico-seconds

  new lattice vectors (alat unit) :
   1.406751469  -0.266032226  -0.205496858
   0.540692690   1.019899925  -0.112510027
   0.529754320   0.206673861   0.952053094
  new unit-cell volume =    564.8542 (a.u.)^3
  new positions in cryst coord
As       0.001562404   0.316010849   0.316579135
As      -0.001562404  -0.316010849  -0.316579135
  new positions in cart coord (alat unit)
As       0.340771835   0.387312424   0.265524686
As      -0.340771835  -0.387312424  -0.265524686

     Ekin =     0.00108484 Ry    T = 6956.3 K  Etot =   -25.24139336
     new unit-cell volume =    564.85423 a.u.^3 (    83.70276 Ang^3 )
     density =      2.97181 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.406751469  -0.266032226  -0.205496858
   0.540692690   1.019899925  -0.112510027
   0.529754320   0.206673861   0.952053094

ATOMIC_POSITIONS (crystal)
As            0.0015624040        0.3160108495        0.3165791347
As           -0.0015624040       -0.3160108495       -0.3165791347



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.98614, renormalised to   10.00000

     total cpu time spent up to now is        5.5 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        5.5 secs

     total energy              =     -25.24272923 Ry
     estimated scf accuracy    <       0.00001084 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.5 secs

     total energy              =     -25.24273612 Ry
     estimated scf accuracy    <       0.00000348 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.5 secs

     total energy              =     -25.24273618 Ry
     estimated scf accuracy    <       0.00000041 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.11E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.5 secs

     total energy              =     -25.24273627 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.9168  -4.5351  -1.2989  -0.8734  -0.5465   3.5510   3.9391   4.0952
     4.4597

     the Fermi energy is     0.6836 ev

!    total energy              =     -25.24273628 Ry
     estimated scf accuracy    <          8.8E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24273628 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00201149   -0.00243392   -0.00207637
     atom    2 type  1   force =     0.00201149    0.00243392    0.00207637

     Total force =     0.005344     Total SCF correction =     0.000017


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -3.24
  -0.00005558  -0.00002959  -0.00001979           -8.18       -4.35       -2.91
  -0.00002959  -0.00003286  -0.00006229           -4.35       -4.83       -9.16
  -0.00001979  -0.00006229   0.00002230           -2.91       -9.16        3.28


     Entering Dynamics;  it =    42   time =  0.29752 pico-seconds

  new lattice vectors (alat unit) :
   1.405151300  -0.269314544  -0.208335194
   0.537593868   1.017841610  -0.114552850
   0.526274809   0.204118345   0.952186210
  new unit-cell volume =    564.1627 (a.u.)^3
  new positions in cryst coord
As       0.001564714   0.315948508   0.316504599
As      -0.001564714  -0.315948508  -0.316504599
  new positions in cart coord (alat unit)
As       0.338619038   0.385768533   0.264852528
As      -0.338619038  -0.385768533  -0.264852528

     Ekin =     0.00140272 Ry    T = 6787.8 K  Etot =   -25.24133356
     new unit-cell volume =    564.16273 a.u.^3 (    83.60029 Ang^3 )
     density =      2.97545 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.405151300  -0.269314544  -0.208335194
   0.537593868   1.017841610  -0.114552850
   0.526274809   0.204118345   0.952186210

ATOMIC_POSITIONS (crystal)
As            0.0015647139        0.3159485080        0.3165045988
As           -0.0015647139       -0.3159485080       -0.3165045988



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.98774, renormalised to   10.00000

     total cpu time spent up to now is        5.6 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        5.6 secs

     total energy              =     -25.24299212 Ry
     estimated scf accuracy    <       0.00001342 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.6 secs

     total energy              =     -25.24299770 Ry
     estimated scf accuracy    <       0.00000306 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.06E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.6 secs

     total energy              =     -25.24299788 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-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 0.0000 (   266 PWs)   bands (ev):

   -10.9339  -4.5211  -1.2846  -0.8864  -0.5658   3.5330   3.9523   4.1638
     4.4600

     the Fermi energy is     0.6795 ev

!    total energy              =     -25.24299793 Ry
     estimated scf accuracy    <       0.00000004 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24299793 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00466133   -0.00527630   -0.00442047
     atom    2 type  1   force =     0.00466133    0.00527630    0.00442047

     Total force =     0.011757     Total SCF correction =     0.000049


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -2.86
  -0.00005270  -0.00001713  -0.00001144           -7.75       -2.52       -1.68
  -0.00001713  -0.00002646  -0.00005688           -2.52       -3.89       -8.37
  -0.00001144  -0.00005688   0.00002082           -1.68       -8.37        3.06


     Entering Dynamics;  it =    43   time =  0.30478 pico-seconds

  new lattice vectors (alat unit) :
   1.403185900  -0.272657799  -0.211221309
   0.534261252   1.015628361  -0.117007750
   0.522557745   0.201124837   0.952239905
  new unit-cell volume =    563.2452 (a.u.)^3
  new positions in cryst coord
As       0.001573420   0.315692396   0.316188611
As      -0.001573420  -0.315692396  -0.316188611
  new positions in cart coord (alat unit)
As       0.336096823   0.383790528   0.263816616
As      -0.336096823  -0.383790528  -0.263816616

     Ekin =     0.00170920 Ry    T = 6627.6 K  Etot =   -25.24128873
     new unit-cell volume =    563.24522 a.u.^3 (    83.46433 Ang^3 )
     density =      2.98030 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.403185900  -0.272657799  -0.211221309
   0.534261252   1.015628361  -0.117007750
   0.522557745   0.201124837   0.952239905

ATOMIC_POSITIONS (crystal)
As            0.0015734201        0.3156923956        0.3161886111
As           -0.0015734201       -0.3156923956       -0.3161886111



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.98371, renormalised to   10.00000

     total cpu time spent up to now is        5.7 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        5.7 secs

     total energy              =     -25.24329336 Ry
     estimated scf accuracy    <       0.00001372 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.7 secs

     total energy              =     -25.24330100 Ry
     estimated scf accuracy    <       0.00000516 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.16E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.7 secs

     total energy              =     -25.24330111 Ry
     estimated scf accuracy    <       0.00000075 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.51E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.7 secs

     total energy              =     -25.24330118 Ry
     estimated scf accuracy    <       0.00000087 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.51E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.9478  -4.5079  -1.2732  -0.8963  -0.5757   3.5286   3.9656   4.2335
     4.4628

     the Fermi energy is     0.6782 ev

!    total energy              =     -25.24330133 Ry
     estimated scf accuracy    <          7.3E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24330133 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00683515   -0.00762726   -0.00631546
     atom    2 type  1   force =     0.00683515    0.00762726    0.00631546

     Total force =     0.017016     Total SCF correction =     0.000010


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -2.69
  -0.00005183  -0.00000778  -0.00000491           -7.63       -1.14       -0.72
  -0.00000778  -0.00002246  -0.00005365           -1.14       -3.30       -7.89
  -0.00000491  -0.00005365   0.00001938           -0.72       -7.89        2.85


     Entering Dynamics;  it =    44   time =  0.31204 pico-seconds

  new lattice vectors (alat unit) :
   1.400845715  -0.272018834  -0.211021508
   0.530755561   1.013324823  -0.119836134
   0.518662153   0.197752129   0.952371555
  new unit-cell volume =    560.9725 (a.u.)^3
  new positions in cryst coord
As       0.001583026   0.315147588   0.315528683
As      -0.001583026  -0.315147588  -0.315528683
  new positions in cart coord (alat unit)
As       0.333136695   0.381312730   0.262400422
As      -0.333136695  -0.381312730  -0.262400422

     Ekin =     0.00203766 Ry    T = 6475.1 K  Etot =   -25.24126367
     new unit-cell volume =    560.97250 a.u.^3 (    83.12755 Ang^3 )
     density =      2.99237 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.400845715  -0.272018834  -0.211021508
   0.530755561   1.013324823  -0.119836134
   0.518662153   0.197752129   0.952371555

ATOMIC_POSITIONS (crystal)
As            0.0015830256        0.3151475880        0.3155286832
As           -0.0015830256       -0.3151475880       -0.3155286832



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.95949, renormalised to   10.00000

     total cpu time spent up to now is        5.8 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        5.8 secs

     total energy              =     -25.24373670 Ry
     estimated scf accuracy    <       0.00002241 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.24E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.8 secs

     total energy              =     -25.24378844 Ry
     estimated scf accuracy    <       0.00002851 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.24E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.8 secs

     total energy              =     -25.24378452 Ry
     estimated scf accuracy    <       0.00000845 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.45E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.9418  -4.4864  -1.2521  -0.8821  -0.5560   3.5602   3.9882   4.3128
     4.4845

     the Fermi energy is     0.6959 ev

!    total energy              =     -25.24378579 Ry
     estimated scf accuracy    <       0.00000003 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24378579 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00791632   -0.00885148   -0.00736445
     atom    2 type  1   force =     0.00791632    0.00885148    0.00736445

     Total force =     0.019761     Total SCF correction =     0.000099


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -2.38
  -0.00004979  -0.00000980  -0.00000598           -7.32       -1.44       -0.88
  -0.00000980  -0.00001850  -0.00005101           -1.44       -2.72       -7.50
  -0.00000598  -0.00005101   0.00001976           -0.88       -7.50        2.91


     Entering Dynamics;  it =    45   time =  0.31929 pico-seconds

  new lattice vectors (alat unit) :
   1.398149672  -0.272021992  -0.211028035
   0.527070914   1.010940921  -0.123047473
   0.514584089   0.193993465   0.952582367
  new unit-cell volume =    558.7458 (a.u.)^3
  new positions in cryst coord
As       0.001604565   0.314262782   0.314457489
As      -0.001604565  -0.314262782  -0.314457489
  new positions in cart coord (alat unit)
As       0.329697014   0.378267328   0.260538810
As      -0.329697014  -0.378267328  -0.260538810

     Ekin =     0.00182346 Ry    T = 6329.4 K  Etot =   -25.24196233
     new unit-cell volume =    558.74581 a.u.^3 (    82.79759 Ang^3 )
     density =      3.00430 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.398149672  -0.272021992  -0.211028035
   0.527070914   1.010940921  -0.123047473
   0.514584089   0.193993465   0.952582367

ATOMIC_POSITIONS (crystal)
As            0.0016045648        0.3142627824        0.3144574892
As           -0.0016045648       -0.3142627824       -0.3144574892



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.96015, renormalised to   10.00000

     total cpu time spent up to now is        5.9 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        5.9 secs

     total energy              =     -25.24440601 Ry
     estimated scf accuracy    <       0.00002218 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.0 secs

     total energy              =     -25.24445413 Ry
     estimated scf accuracy    <       0.00002870 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.0 secs

     total energy              =     -25.24445017 Ry
     estimated scf accuracy    <       0.00000863 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.63E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.0 secs

     total energy              =     -25.24445129 Ry
     estimated scf accuracy    <       0.00000068 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.79E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.9328  -4.4745  -1.2429  -0.8671  -0.5252   3.6113   4.0041   4.3799
     4.5059

     the Fermi energy is     0.7143 ev

!    total energy              =     -25.24445143 Ry
     estimated scf accuracy    <       0.00000003 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24445143 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00788050   -0.00882469   -0.00733573
     atom    2 type  1   force =     0.00788050    0.00882469    0.00733573

     Total force =     0.019687     Total SCF correction =     0.000040


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -2.65
  -0.00005190  -0.00001817  -0.00001105           -7.63       -2.67       -1.63
  -0.00001817  -0.00002096  -0.00005345           -2.67       -3.08       -7.86
  -0.00001105  -0.00005345   0.00001891           -1.63       -7.86        2.78


     Entering Dynamics;  it =    46   time =  0.32655 pico-seconds

  new lattice vectors (alat unit) :
   1.395110453  -0.272091610  -0.211077710
   0.523158594   1.008450369  -0.126674380
   0.510281600   0.189805514   0.952864514
  new unit-cell volume =    556.4070 (a.u.)^3
  new positions in cryst coord
As       0.001631355   0.313028046   0.312977250
As      -0.001631355  -0.313028046  -0.312977250
  new positions in cart coord (alat unit)
As       0.325745766   0.374634178   0.258227939
As      -0.325745766  -0.374634178  -0.258227939

     Ekin =     0.00248480 Ry    T = 6190.7 K  Etot =   -25.24196663
     new unit-cell volume =    556.40698 a.u.^3 (    82.45101 Ang^3 )
     density =      3.01693 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.395110453  -0.272091610  -0.211077710
   0.523158594   1.008450369  -0.126674380
   0.510281600   0.189805514   0.952864514

ATOMIC_POSITIONS (crystal)
As            0.0016313554        0.3130280463        0.3129772504
As           -0.0016313554       -0.3130280463       -0.3129772504



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.95797, renormalised to   10.00000

     total cpu time spent up to now is        6.0 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        6.1 secs

     total energy              =     -25.24526840 Ry
     estimated scf accuracy    <       0.00002644 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.64E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.1 secs

     total energy              =     -25.24531918 Ry
     estimated scf accuracy    <       0.00003272 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.64E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.1 secs

     total energy              =     -25.24531484 Ry
     estimated scf accuracy    <       0.00000967 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.67E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.1 secs

     total energy              =     -25.24531602 Ry
     estimated scf accuracy    <       0.00000152 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.9175  -4.4686  -1.2410  -0.8480  -0.4805   3.6853   4.0160   4.4402
     4.5296

     the Fermi energy is     0.7359 ev

!    total energy              =     -25.24531630 Ry
     estimated scf accuracy    <       0.00000004 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24531630 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00680396   -0.00764257   -0.00634533
     atom    2 type  1   force =     0.00680396    0.00764257    0.00634533

     Total force =     0.017027     Total SCF correction =     0.000048


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -3.52
  -0.00005861  -0.00003351  -0.00002047           -8.62       -4.93       -3.01
  -0.00003351  -0.00002975  -0.00006094           -4.93       -4.38       -8.96
  -0.00002047  -0.00006094   0.00001664           -3.01       -8.96        2.45


     Entering Dynamics;  it =    47   time =  0.33381 pico-seconds

  new lattice vectors (alat unit) :
   1.391722465  -0.272338334  -0.211235152
   0.518919705   1.005770036  -0.130793488
   0.505667107   0.185081985   0.953186059
  new unit-cell volume =    553.9137 (a.u.)^3
  new positions in cryst coord
As       0.001661834   0.311475270   0.311140011
As      -0.001661834  -0.311475270  -0.311140011
  new positions in cart coord (alat unit)
As       0.321276736   0.370406323   0.255484346
As      -0.321276736  -0.370406323  -0.255484346

     Ekin =     0.00334063 Ry    T = 6058.7 K  Etot =   -25.24197567
     new unit-cell volume =    553.91372 a.u.^3 (    82.08155 Ang^3 )
     density =      3.03051 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.391722465  -0.272338334  -0.211235152
   0.518919705   1.005770036  -0.130793488
   0.505667107   0.185081985   0.953186059

ATOMIC_POSITIONS (crystal)
As            0.0016618344        0.3114752696        0.3111400107
As           -0.0016618344       -0.3114752696       -0.3111400107



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.95499, renormalised to   10.00000

     total cpu time spent up to now is        6.2 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        6.2 secs

     total energy              =     -25.24630721 Ry
     estimated scf accuracy    <       0.00003327 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.33E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.2 secs

     total energy              =     -25.24636244 Ry
     estimated scf accuracy    <       0.00003774 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.33E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.2 secs

     total energy              =     -25.24635771 Ry
     estimated scf accuracy    <       0.00001061 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.2 secs

     total energy              =     -25.24635924 Ry
     estimated scf accuracy    <       0.00000131 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8973  -4.4675  -1.2430  -0.8256  -0.4257   3.7782   4.0252   4.5006
     4.5556

     the Fermi energy is     0.7604 ev

!    total energy              =     -25.24635947 Ry
     estimated scf accuracy    <       0.00000007 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24635947 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00513078   -0.00577800   -0.00478452
     atom    2 type  1   force =     0.00513078    0.00577800    0.00478452

     Total force =     0.012853     Total SCF correction =     0.000067


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -4.92
  -0.00006900  -0.00005414  -0.00003333          -10.15       -7.96       -4.90
  -0.00005414  -0.00004373  -0.00007186           -7.96       -6.43      -10.57
  -0.00003333  -0.00007186   0.00001237           -4.90      -10.57        1.82


     Entering Dynamics;  it =    48   time =  0.34106 pico-seconds

  new lattice vectors (alat unit) :
   1.387967830  -0.272909547  -0.211588069
   0.514217348   1.002773217  -0.135514212
   0.500617451   0.179669842   0.953101550
  new unit-cell volume =    550.9847 (a.u.)^3
  new positions in cryst coord
As       0.001689560   0.309658248   0.309034816
As      -0.001689560  -0.309658248  -0.309034816
  new positions in cart coord (alat unit)
As       0.316284920   0.365580137   0.252220978
As      -0.316284920  -0.365580137  -0.252220978

     Ekin =     0.00437465 Ry    T = 5933.0 K  Etot =   -25.24198482
     new unit-cell volume =    550.98474 a.u.^3 (    81.64752 Ang^3 )
     density =      3.04662 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.387967830  -0.272909547  -0.211588069
   0.514217348   1.002773217  -0.135514212
   0.500617451   0.179669842   0.953101550

ATOMIC_POSITIONS (crystal)
As            0.0016895603        0.3096582482        0.3090348160
As           -0.0016895603       -0.3096582482       -0.3090348160



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.94684, renormalised to   10.00000

     total cpu time spent up to now is        6.3 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        6.3 secs

     total energy              =     -25.24750855 Ry
     estimated scf accuracy    <       0.00004480 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.48E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.3 secs

     total energy              =     -25.24758579 Ry
     estimated scf accuracy    <       0.00005267 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.48E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.3 secs

     total energy              =     -25.24757913 Ry
     estimated scf accuracy    <       0.00001503 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.3 secs

     total energy              =     -25.24758111 Ry
     estimated scf accuracy    <       0.00000219 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8742  -4.4631  -1.2430  -0.7999  -0.3633   3.8877   4.0381   4.5744
     4.5858

     the Fermi energy is     0.7888 ev

!    total energy              =     -25.24758153 Ry
     estimated scf accuracy    <       0.00000009 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24758153 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00343402   -0.00385916   -0.00319717
     atom    2 type  1   force =     0.00343402    0.00385916    0.00319717

     Total force =     0.008592     Total SCF correction =     0.000076


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -6.44
  -0.00008097  -0.00007708  -0.00004796          -11.91      -11.34       -7.05
  -0.00007708  -0.00005891  -0.00008497          -11.34       -8.67      -12.50
  -0.00004796  -0.00008497   0.00000850           -7.05      -12.50        1.25


     Entering Dynamics;  it =    49   time =  0.34832 pico-seconds

  new lattice vectors (alat unit) :
   1.383826692  -0.273972031  -0.212237394
   0.508896791   0.999323623  -0.140970570
   0.494992071   0.173389420   0.953032322
  new unit-cell volume =    547.7944 (a.u.)^3
  new positions in cryst coord
As       0.001704984   0.307640609   0.306745493
As      -0.001704984  -0.307640609  -0.306745493
  new positions in cart coord (alat unit)
As       0.310753307   0.360151833   0.248608236
As      -0.310753307  -0.360151833  -0.248608236

     Ekin =     0.00557307 Ry    T = 5813.5 K  Etot =   -25.24200845
     new unit-cell volume =    547.79439 a.u.^3 (    81.17475 Ang^3 )
     density =      3.06436 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.383826692  -0.273972031  -0.212237394
   0.508896791   0.999323623  -0.140970570
   0.494992071   0.173389420   0.953032322

ATOMIC_POSITIONS (crystal)
As            0.0017049837        0.3076406088        0.3067454929
As           -0.0017049837       -0.3076406088       -0.3067454929



     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.94176, renormalised to   10.00000

     total cpu time spent up to now is        6.4 secs

     Self-consistent Calculation

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

     total cpu time spent up to now is        6.4 secs

     total energy              =     -25.24896083 Ry
     estimated scf accuracy    <       0.00005549 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.55E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.4 secs

     total energy              =     -25.24905063 Ry
     estimated scf accuracy    <       0.00006242 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.55E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.4 secs

     total energy              =     -25.24904310 Ry
     estimated scf accuracy    <       0.00001741 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.5 secs

     total energy              =     -25.24904530 Ry
     estimated scf accuracy    <       0.00000306 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.06E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.5 secs

     total energy              =     -25.24904590 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   266 PWs)   bands (ev):

   -10.8496  -4.4579  -1.2352  -0.7727  -0.3029   4.0039   4.0527   4.6187
     4.6703

     the Fermi energy is     0.8583 ev

!    total energy              =     -25.24904592 Ry
     estimated scf accuracy    <          3.7E-09 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry
     internal energy E=F+TS    =     -25.24904592 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.00226852   -0.00252815   -0.00211829
     atom    2 type  1   force =     0.00226852    0.00252815    0.00211829

     Total force =     0.005661     Total SCF correction =     0.000030


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=       -8.34
  -0.00009387  -0.00010011  -0.00006278          -13.81      -14.73       -9.24
  -0.00010011  -0.00007648  -0.00009548          -14.73      -11.25      -14.05
  -0.00006278  -0.00009548   0.00000033           -9.24      -14.05        0.05


     Entering Dynamics;  it =    50   time =  0.35558 pico-seconds

  new lattice vectors (alat unit) :
   1.379287315  -0.275693709  -0.213288078
   0.502806332   0.995280443  -0.147281785
   0.488650804   0.166075013   0.952827743
  new unit-cell volume =    544.2071 (a.u.)^3
  new positions in cryst coord
As       0.001694010   0.305459130   0.304335709
As      -0.001694010  -0.305459130  -0.304335709
  new positions in cart coord (alat unit)
As       0.304637200   0.354093027   0.244629628
As      -0.304637200  -0.354093027  -0.244629628

     Ekin =     0.00706460 Ry    T = 5699.9 K  Etot =   -25.24198132
     new unit-cell volume =    544.20711 a.u.^3 (    80.64317 Ang^3 )
     density =      3.08456 g/cm^3

CELL_PARAMETERS (alat=  7.01033620)
   1.379287315  -0.275693709  -0.213288078
   0.502806332   0.995280443  -0.147281785
   0.488650804   0.166075013   0.952827743

ATOMIC_POSITIONS (crystal)
As            0.0016940100        0.3054591300        0.3043357087
As           -0.0016940100       -0.3054591300       -0.3043357087



     Maximum number of iterations reached, stopping

     Writing output data file ./pwscf.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge    9.93409, renormalised to   10.00000

     Writing output data file ./pwscf.save/
 
     init_run     :      0.02s CPU      0.03s WALL (       1 calls)
     electrons    :      1.15s CPU      1.68s WALL (      50 calls)
     update_pot   :      1.51s CPU      1.53s WALL (      50 calls)
     forces       :      0.71s CPU      0.72s WALL (      50 calls)
     stress       :      0.75s CPU      0.75s WALL (      50 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
     hinit0       :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.75s CPU      0.77s WALL (     302 calls)
     sum_band     :      0.17s CPU      0.18s WALL (     302 calls)
     v_of_rho     :      0.16s CPU      0.16s WALL (     349 calls)
     mix_rho      :      0.05s CPU      0.06s WALL (     302 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.02s WALL (     605 calls)
     regterg      :      0.72s CPU      0.75s WALL (     302 calls)

     Called by *egterg:
     rdiaghg      :      0.10s CPU      0.10s WALL (     922 calls)
     h_psi        :      0.58s CPU      0.60s WALL (     976 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     673 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.01s WALL (     976 calls)
     vloc_psi     :      0.55s CPU      0.57s WALL (     976 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     976 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (    1226 calls)
     fft          :      0.09s CPU      0.10s WALL (    1301 calls)
     ffts         :      0.02s CPU      0.02s WALL (     302 calls)
     fftw         :      0.58s CPU      0.61s WALL (    9514 calls)
 
     Parallel routines
 
     PWSCF        :      4.75s CPU      6.64s WALL

 
   This run was terminated on:  13:45:18  21May2020            

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