
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 14:49: 5 

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

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

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

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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          30      30      9                  216      216      41
     Max          31      31     10                  218      218      44
     Sum         121     121     37                  869      869     169



     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.1800  a.u.
     unit-cell volume          =     263.7445 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =       8.0000  Ry
     charge density cutoff     =      32.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     nstep                     =          100


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

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

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


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

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

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (  -0.1230000  -0.1230000  -0.1230000  )
         2           Si  tau(   2) = (   0.1230000   0.1230000   0.1230000  )

     number of k points=     4
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.5000000
        k(    2) = (   1.0000000   0.0000000   0.0000000), wk =   0.5000000
        k(    3) = (   0.0000000   1.0000000   0.0000000), wk =   0.5000000
        k(    4) = (   0.0000000   0.0000000   1.0000000), wk =   0.5000000

     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.11Mb

     Estimated total allocated dynamical RAM >       0.46Mb

     Initial potential from superposition of free atoms

     starting charge    7.99901, renormalised to    8.00000
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.0 secs

     per-process dynamical memory:     3.6 Mb

     Self-consistent Calculation

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

     total cpu time spent up to now is        0.0 secs

     total energy              =     -15.53701806 Ry
     Harris-Foulkes estimate   =     -15.57432933 Ry
     estimated scf accuracy    <       0.10965436 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -15.54350735 Ry
     Harris-Foulkes estimate   =     -15.54389874 Ry
     estimated scf accuracy    <       0.00409857 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.12E-05,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.0 secs

     total energy              =     -15.54393759 Ry
     Harris-Foulkes estimate   =     -15.54394924 Ry
     estimated scf accuracy    <       0.00009383 Ry

     iteration #  4     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-06,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.54395072 Ry
     Harris-Foulkes estimate   =     -15.54395175 Ry
     estimated scf accuracy    <       0.00000315 Ry

     iteration #  5     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-08,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.54395121 Ry
     Harris-Foulkes estimate   =     -15.54395127 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  6     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-09,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2234   6.4882   6.8185   6.8187

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0941  -0.9567   3.5684   3.6375

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0942  -0.9566   3.5684   3.6376

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0942  -0.9566   3.5684   3.6376

     highest occupied level (ev):     6.8187

!    total energy              =     -15.54395126 Ry
     Harris-Foulkes estimate   =     -15.54395126 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.01508947   -0.01508559   -0.01508861
     atom    2 type  1   force =     0.01508947    0.01508559    0.01508861

     Total force =     0.036958     Total SCF correction =     0.000035

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

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


ATOMIC_POSITIONS (alat)
Si      -0.123011581  -0.123011578  -0.123011580
Si       0.123011581   0.123011578   0.123011580


     kinetic energy (Ekin) =     0.00000000 Ry
     temperature           =     0.00000000 K 
     Ekin + Etot (const)   =   -15.54395126 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.2

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

     Davidson diagonalization with overlap
     ethr =  2.71E-11,  avg # of iterations =  3.8

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.4897   6.8179   6.8180

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0936  -0.9569   3.5687   3.6374

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0935  -0.9570   3.5687   3.6374

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0936  -0.9570   3.5687   3.6374

     highest occupied level (ev):     6.8180

!    total energy              =     -15.54396190 Ry
     Harris-Foulkes estimate   =     -15.54396190 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01499579   -0.01499609   -0.01499608
     atom    2 type  1   force =     0.01499579    0.01499609    0.01499608

     Total force =     0.036733     Total SCF correction =     0.000027

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


ATOMIC_POSITIONS (alat)
Si      -0.123046179  -0.123046174  -0.123046178
Si       0.123046179   0.123046174   0.123046178


     kinetic energy (Ekin) =     0.00001061 Ry
     temperature           =     1.11641294 K 
     Ekin + Etot (const)   =   -15.54395129 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     first order wave-functions extrapolation
     first order charge density extrapolation

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.2

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

     Davidson diagonalization with overlap
     ethr =  1.86E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.54399330 Ry
     Harris-Foulkes estimate   =     -15.54399331 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.4934   6.8160   6.8161

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0923  -0.9581   3.5692   3.6368

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0923  -0.9581   3.5692   3.6368

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0923  -0.9581   3.5692   3.6368

     highest occupied level (ev):     6.8161

!    total energy              =     -15.54399330 Ry
     Harris-Foulkes estimate   =     -15.54399330 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01472415   -0.01472360   -0.01472366
     atom    2 type  1   force =     0.01472415    0.01472360    0.01472366

     Total force =     0.036066     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.123103378  -0.123103369  -0.123103376
Si       0.123103378   0.123103369   0.123103376


     kinetic energy (Ekin) =     0.00004191 Ry
     temperature           =     4.41176935 K 
     Ekin + Etot (const)   =   -15.54395139 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.30E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2231   6.4996   6.8128   6.8129

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0901  -0.9600   3.5700   3.6359

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0900  -0.9601   3.5701   3.6358

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0901  -0.9600   3.5701   3.6358

     highest occupied level (ev):     6.8129

!    total energy              =     -15.54404396 Ry
     Harris-Foulkes estimate   =     -15.54404396 Ry
     estimated scf accuracy    <          6.1E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01427580   -0.01427595   -0.01427585
     atom    2 type  1   force =     0.01427580    0.01427595    0.01427585

     Total force =     0.034969     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.123182490  -0.123182478  -0.123182487
Si       0.123182490   0.123182478   0.123182487


     kinetic energy (Ekin) =     0.00009242 Ry
     temperature           =     9.72782437 K 
     Ekin + Etot (const)   =   -15.54395154 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.3 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.2

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

     Davidson diagonalization with overlap
     ethr =  4.65E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.54411142 Ry
     Harris-Foulkes estimate   =     -15.54411147 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-09,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.3 secs

     total energy              =     -15.54411144 Ry
     Harris-Foulkes estimate   =     -15.54411145 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2230   6.5082   6.8084   6.8084

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0871  -0.9627   3.5713   3.6345

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0871  -0.9627   3.5713   3.6345

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0871  -0.9627   3.5713   3.6345

     highest occupied level (ev):     6.8084

!    total energy              =     -15.54411144 Ry
     Harris-Foulkes estimate   =     -15.54411144 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01365686   -0.01365685   -0.01365680
     atom    2 type  1   force =     0.01365686    0.01365685    0.01365680

     Total force =     0.033452     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.123282564  -0.123282549  -0.123282560
Si       0.123282564   0.123282549   0.123282560


     kinetic energy (Ekin) =     0.00015970 Ry
     temperature           =    16.80997528 K 
     Ekin + Etot (const)   =   -15.54395174 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.4 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.2

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

     Davidson diagonalization with overlap
     ethr =  6.47E-11,  avg # of iterations =  2.8

     total cpu time spent up to now is        0.4 secs

     total energy              =     -15.54419253 Ry
     Harris-Foulkes estimate   =     -15.54419254 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.98E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2228   6.5191   6.8028   6.8028

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0833  -0.9660   3.5728   3.6328

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0833  -0.9660   3.5728   3.6328

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0833  -0.9660   3.5728   3.6328

     highest occupied level (ev):     6.8028

!    total energy              =     -15.54419253 Ry
     Harris-Foulkes estimate   =     -15.54419254 Ry
     estimated scf accuracy    <          5.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01287695   -0.01287691   -0.01287691
     atom    2 type  1   force =     0.01287695    0.01287691    0.01287691

     Total force =     0.031542     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123402404  -0.123402385  -0.123402399
Si       0.123402404   0.123402385   0.123402399


     kinetic energy (Ekin) =     0.00024055 Ry
     temperature           =    25.32016170 K 
     Ekin + Etot (const)   =   -15.54395198 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.5 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.61E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.5 secs

     total energy              =     -15.54428337 Ry
     Harris-Foulkes estimate   =     -15.54428340 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.05E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.5 secs

     total energy              =     -15.54428338 Ry
     Harris-Foulkes estimate   =     -15.54428339 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2226   6.5322   6.7961   6.7961

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0788  -0.9700   3.5747   3.6307

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0788  -0.9700   3.5747   3.6307

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0788  -0.9700   3.5747   3.6307

     highest occupied level (ev):     6.7961

!    total energy              =     -15.54428339 Ry
     Harris-Foulkes estimate   =     -15.54428339 Ry
     estimated scf accuracy    <          9.9E-13 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01194738   -0.01194751   -0.01194741
     atom    2 type  1   force =     0.01194738    0.01194751    0.01194741

     Total force =     0.029265     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.123540582  -0.123540560  -0.123540576
Si       0.123540582   0.123540560   0.123540576


     kinetic energy (Ekin) =     0.00033114 Ry
     temperature           =    34.85478577 K 
     Ekin + Etot (const)   =   -15.54395225 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  4.18E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        0.6 secs

     total energy              =     -15.54437971 Ry
     Harris-Foulkes estimate   =     -15.54437972 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2223   6.5473   6.7884   6.7884

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0737  -0.9746   3.5769   3.6283

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0737  -0.9746   3.5769   3.6283

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0737  -0.9746   3.5769   3.6283

     highest occupied level (ev):     6.7884

!    total energy              =     -15.54437972 Ry
     Harris-Foulkes estimate   =     -15.54437972 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01088147   -0.01088162   -0.01088151
     atom    2 type  1   force =     0.01088147    0.01088162    0.01088151

     Total force =     0.026654     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.123695462  -0.123695438  -0.123695456
Si       0.123695462   0.123695438   0.123695456


     kinetic energy (Ekin) =     0.00042719 Ry
     temperature           =    44.96496675 K 
     Ekin + Etot (const)   =   -15.54395253 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.68E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.7 secs

     total energy              =     -15.54447703 Ry
     Harris-Foulkes estimate   =     -15.54447705 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.53E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2221   6.5642   6.7797   6.7797

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0680  -0.9797   3.5794   3.6256

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0680  -0.9797   3.5794   3.6256

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0680  -0.9797   3.5794   3.6256

     highest occupied level (ev):     6.7797

!    total energy              =     -15.54447703 Ry
     Harris-Foulkes estimate   =     -15.54447704 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00969415   -0.00969432   -0.00969420
     atom    2 type  1   force =     0.00969415    0.00969432    0.00969420

     Total force =     0.023746     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123865223  -0.123865196  -0.123865215
Si       0.123865223   0.123865196   0.123865215


     kinetic energy (Ekin) =     0.00052422 Ry
     temperature           =    55.17894084 K 
     Ekin + Etot (const)   =   -15.54395281 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.77E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.7 secs

     total energy              =     -15.54457084 Ry
     Harris-Foulkes estimate   =     -15.54457086 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.74E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.7 secs

     total energy              =     -15.54457084 Ry
     Harris-Foulkes estimate   =     -15.54457085 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2219   6.5828   6.7703   6.7703

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0619  -0.9854   3.5822   3.6226

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0619  -0.9854   3.5822   3.6226

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0619  -0.9854   3.5822   3.6226

     highest occupied level (ev):     6.7703

!    total energy              =     -15.54457085 Ry
     Harris-Foulkes estimate   =     -15.54457085 Ry
     estimated scf accuracy    <          3.2E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00840181   -0.00840200   -0.00840186
     atom    2 type  1   force =     0.00840181    0.00840200    0.00840186

     Total force =     0.020580     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.124047880  -0.124047851  -0.124047871
Si       0.124047880   0.124047851   0.124047871


     kinetic energy (Ekin) =     0.00061777 Ry
     temperature           =    65.02525024 K 
     Ekin + Etot (const)   =   -15.54395308 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.06E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.8 secs

     total energy              =     -15.54465687 Ry
     Harris-Foulkes estimate   =     -15.54465688 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2217   6.6028   6.7601   6.7601

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0554  -0.9914   3.5853   3.6193

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0554  -0.9914   3.5853   3.6193

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0554  -0.9914   3.5853   3.6193

     highest occupied level (ev):     6.7601

!    total energy              =     -15.54465687 Ry
     Harris-Foulkes estimate   =     -15.54465688 Ry
     estimated scf accuracy    <          6.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00702171   -0.00702191   -0.00702177
     atom    2 type  1   force =     0.00702171    0.00702191    0.00702177

     Total force =     0.017200     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.124241314  -0.124241283  -0.124241305
Si       0.124241314   0.124241283   0.124241305


     kinetic energy (Ekin) =     0.00070356 Ry
     temperature           =    74.05520630 K 
     Ekin + Etot (const)   =   -15.54395331 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        0.9 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  2.45E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.9 secs

     total energy              =     -15.54473125 Ry
     Harris-Foulkes estimate   =     -15.54473127 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.20E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.0 secs

     total energy              =     -15.54473126 Ry
     Harris-Foulkes estimate   =     -15.54473126 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.75E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2215   6.6240   6.7494   6.7494

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0486  -0.9978   3.5886   3.6159

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0486  -0.9978   3.5886   3.6159

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0486  -0.9978   3.5886   3.6159

     highest occupied level (ev):     6.7494

!    total energy              =     -15.54473126 Ry
     Harris-Foulkes estimate   =     -15.54473126 Ry
     estimated scf accuracy    <          4.8E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00557190   -0.00557212   -0.00557196
     atom    2 type  1   force =     0.00557190    0.00557212    0.00557196

     Total force =     0.013649     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.124443302  -0.124443269  -0.124443292
Si       0.124443302   0.124443269   0.124443292


     kinetic energy (Ekin) =     0.00077774 Ry
     temperature           =    81.86362425 K 
     Ekin + Etot (const)   =   -15.54395352 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.1 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.14E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.1 secs

     total energy              =     -15.54479073 Ry
     Harris-Foulkes estimate   =     -15.54479073 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2213   6.6461   6.7382   6.7382

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0416  -1.0045   3.5921   3.6122

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0416  -1.0045   3.5921   3.6122

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0416  -1.0045   3.5921   3.6122

     highest occupied level (ev):     6.7382

!    total energy              =     -15.54479073 Ry
     Harris-Foulkes estimate   =     -15.54479073 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00407074   -0.00407097   -0.00407081
     atom    2 type  1   force =     0.00407074    0.00407097    0.00407081

     Total force =     0.009971     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.124651537  -0.124651504  -0.124651527
Si       0.124651537   0.124651504   0.124651527


     kinetic energy (Ekin) =     0.00083705 Ry
     temperature           =    88.10688888 K 
     Ekin + Etot (const)   =   -15.54395367 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.2 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.82E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.2 secs

     total energy              =     -15.54483273 Ry
     Harris-Foulkes estimate   =     -15.54483275 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.99E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2212   6.6690   6.7266   6.7266

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0345  -1.0114   3.5958   3.6084

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0345  -1.0114   3.5958   3.6084

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0345  -1.0114   3.5958   3.6084

     highest occupied level (ev):     6.7266

!    total energy              =     -15.54483273 Ry
     Harris-Foulkes estimate   =     -15.54483274 Ry
     estimated scf accuracy    <          7.9E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00253664   -0.00253688   -0.00253671
     atom    2 type  1   force =     0.00253664    0.00253688    0.00253671

     Total force =     0.006214     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.124863666  -0.124863632  -0.124863656
Si       0.124863666   0.124863632   0.124863656


     kinetic energy (Ekin) =     0.00087896 Ry
     temperature           =    92.51743086 K 
     Ekin + Etot (const)   =   -15.54395378 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.61E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.3 secs

     total energy              =     -15.54485555 Ry
     Harris-Foulkes estimate   =     -15.54485557 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.67E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2212   6.6924   6.7149   6.7149

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0274  -1.0184   3.5996   3.6046

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0274  -1.0184   3.5996   3.6046

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0274  -1.0184   3.5996   3.6046

     highest occupied level (ev):     6.7149

!    total energy              =     -15.54485556 Ry
     Harris-Foulkes estimate   =     -15.54485556 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00098796   -0.00098821   -0.00098804
     atom    2 type  1   force =     0.00098796    0.00098821    0.00098804

     Total force =     0.002420     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.125077312  -0.125077277  -0.125077302
Si       0.125077312   0.125077277   0.125077302


     kinetic energy (Ekin) =     0.00090173 Ry
     temperature           =    94.91428908 K 
     Ekin + Etot (const)   =   -15.54395383 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  8.38E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2212   6.7031   6.7031   6.7159

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0254  -1.0203   3.6007   3.6035

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0254  -1.0203   3.6007   3.6035

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0254  -1.0203   3.6007   3.6035

     highest occupied level (ev):     6.7159

!    total energy              =     -15.54485835 Ry
     Harris-Foulkes estimate   =     -15.54485836 Ry
     estimated scf accuracy    <          9.7E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00055774    0.00055751    0.00055767
     atom    2 type  1   force =    -0.00055774   -0.00055751   -0.00055767

     Total force =     0.001366     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.125290102  -0.125290067  -0.125290091
Si       0.125290102   0.125290067   0.125290091


     kinetic energy (Ekin) =     0.00090453 Ry
     temperature           =    95.20907974 K 
     Ekin + Etot (const)   =   -15.54395382 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.5 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.5 secs

     total energy              =     -15.54484114 Ry
     Harris-Foulkes estimate   =     -15.54484122 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-09,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.5 secs

     total energy              =     -15.54484117 Ry
     Harris-Foulkes estimate   =     -15.54484119 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.38E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2212   6.6914   6.6914   6.7394

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0324  -1.0134   3.5967   3.6075

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0324  -1.0134   3.5967   3.6075

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0324  -1.0134   3.5967   3.6075

     highest occupied level (ev):     6.7394

!    total energy              =     -15.54484118 Ry
     Harris-Foulkes estimate   =     -15.54484118 Ry
     estimated scf accuracy    <          5.6E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00208299    0.00208274    0.00208292
     atom    2 type  1   force =    -0.00208299   -0.00208274   -0.00208292

     Total force =     0.005102     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.125499694  -0.125499659  -0.125499683
Si       0.125499694   0.125499659   0.125499683


     kinetic energy (Ekin) =     0.00088742 Ry
     temperature           =    93.40785118 K 
     Ekin + Etot (const)   =   -15.54395376 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.7 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.04E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.7 secs

     total energy              =     -15.54480497 Ry
     Harris-Foulkes estimate   =     -15.54480497 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2213   6.6799   6.6799   6.7626

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0392  -1.0068   3.5928   3.6115

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0392  -1.0068   3.5928   3.6115

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0392  -1.0068   3.5928   3.6115

     highest occupied level (ev):     6.7626

!    total energy              =     -15.54480497 Ry
     Harris-Foulkes estimate   =     -15.54480497 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00357183    0.00357157    0.00357175
     atom    2 type  1   force =    -0.00357183   -0.00357157   -0.00357175

     Total force =     0.008749     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.125703804  -0.125703770  -0.125703793
Si       0.125703804   0.125703770   0.125703793


     kinetic energy (Ekin) =     0.00085132 Ry
     temperature           =    89.60843478 K 
     Ekin + Etot (const)   =   -15.54395365 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.8 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.91E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.8 secs

     total energy              =     -15.54475146 Ry
     Harris-Foulkes estimate   =     -15.54475148 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.54E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2214   6.6687   6.6687   6.7851

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0459  -1.0004   3.5890   3.6154

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0459  -1.0004   3.5890   3.6154

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0459  -1.0004   3.5890   3.6154

     highest occupied level (ev):     6.7851

!    total energy              =     -15.54475147 Ry
     Harris-Foulkes estimate   =     -15.54475147 Ry
     estimated scf accuracy    <          9.4E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00500886    0.00500861    0.00500879
     atom    2 type  1   force =    -0.00500886   -0.00500861   -0.00500879

     Total force =     0.012269     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.125900225  -0.125900192  -0.125900215
Si       0.125900225   0.125900192   0.125900215


     kinetic energy (Ekin) =     0.00079798 Ry
     temperature           =    83.99374895 K 
     Ekin + Etot (const)   =   -15.54395349 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.66E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        1.9 secs

     total energy              =     -15.54468314 Ry
     Harris-Foulkes estimate   =     -15.54468315 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.06E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2216   6.6580   6.6580   6.8069

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0523  -0.9943   3.5853   3.6192

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0523  -0.9943   3.5853   3.6192

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0523  -0.9943   3.5853   3.6192

     highest occupied level (ev):     6.8069

!    total energy              =     -15.54468314 Ry
     Harris-Foulkes estimate   =     -15.54468315 Ry
     estimated scf accuracy    <          8.1E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00637987    0.00637963    0.00637979
     atom    2 type  1   force =    -0.00637987   -0.00637963   -0.00637979

     Total force =     0.015627     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.126086854  -0.126086822  -0.126086844
Si       0.126086854   0.126086822   0.126086844


     kinetic energy (Ekin) =     0.00072984 Ry
     temperature           =    76.82213052 K 
     Ekin + Etot (const)   =   -15.54395330 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.1 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.19E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is        2.1 secs

     total energy              =     -15.54460304 Ry
     Harris-Foulkes estimate   =     -15.54460305 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2218   6.6478   6.6478   6.8276

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0584  -0.9887   3.5818   3.6230

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0584  -0.9887   3.5818   3.6230

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0584  -0.9887   3.5818   3.6230

     highest occupied level (ev):     6.8276

!    total energy              =     -15.54460304 Ry
     Harris-Foulkes estimate   =     -15.54460305 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00767178    0.00767154    0.00767170
     atom    2 type  1   force =    -0.00767178   -0.00767154   -0.00767170

     Total force =     0.018792     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.126261707  -0.126261677  -0.126261697
Si       0.126261707   0.126261677   0.126261697


     kinetic energy (Ekin) =     0.00064997 Ry
     temperature           =    68.41456344 K 
     Ekin + Etot (const)   =   -15.54395307 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.2 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  7.25E-12,  avg # of iterations =  2.5

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2220   6.6383   6.6383   6.8470

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0641  -0.9835   3.5784   3.6265

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0641  -0.9835   3.5784   3.6265

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0641  -0.9835   3.5784   3.6265

     highest occupied level (ev):     6.8470

!    total energy              =     -15.54451469 Ry
     Harris-Foulkes estimate   =     -15.54451469 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00887277    0.00887255    0.00887270
     atom    2 type  1   force =    -0.00887277   -0.00887255   -0.00887270

     Total force =     0.021734     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.126422941  -0.126422913  -0.126422932
Si       0.126422941   0.126422913   0.126422932


     kinetic energy (Ekin) =     0.00056185 Ry
     temperature           =    59.13978856 K 
     Ekin + Etot (const)   =   -15.54395284 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.4 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.13E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        2.4 secs

     total energy              =     -15.54442188 Ry
     Harris-Foulkes estimate   =     -15.54442190 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.99E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        2.4 secs

     total energy              =     -15.54442189 Ry
     Harris-Foulkes estimate   =     -15.54442190 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2222   6.6295   6.6295   6.8649

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0693  -0.9788   3.5754   3.6298

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0693  -0.9788   3.5754   3.6298

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0693  -0.9788   3.5754   3.6298

     highest occupied level (ev):     6.8649

!    total energy              =     -15.54442189 Ry
     Harris-Foulkes estimate   =     -15.54442189 Ry
     estimated scf accuracy    <          9.2E-13 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00997209    0.00997189    0.00997203
     atom    2 type  1   force =    -0.00997209   -0.00997189   -0.00997203

     Total force =     0.024426     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.126568868  -0.126568842  -0.126568859
Si       0.126568868   0.126568842   0.126568859


     kinetic energy (Ekin) =     0.00046930 Ry
     temperature           =    49.39809628 K 
     Ekin + Etot (const)   =   -15.54395259 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.5 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  6.64E-12,  avg # of iterations =  3.2

     total cpu time spent up to now is        2.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2225   6.6216   6.6216   6.8811

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0740  -0.9746   3.5726   3.6328

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0740  -0.9746   3.5726   3.6328

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0740  -0.9746   3.5726   3.6328

     highest occupied level (ev):     6.8811

!    total energy              =     -15.54432860 Ry
     Harris-Foulkes estimate   =     -15.54432860 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01096048    0.01096029    0.01096041
     atom    2 type  1   force =    -0.01096048   -0.01096029   -0.01096041

     Total force =     0.026847     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.126697971  -0.126697949  -0.126697964
Si       0.126697971   0.126697949   0.126697964


     kinetic energy (Ekin) =     0.00037626 Ry
     temperature           =    39.60425749 K 
     Ekin + Etot (const)   =   -15.54395234 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.7 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  4.56E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        2.7 secs

     total energy              =     -15.54423873 Ry
     Harris-Foulkes estimate   =     -15.54423874 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2227   6.6146   6.6146   6.8954

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0782  -0.9709   3.5701   3.6354

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0782  -0.9709   3.5701   3.6354

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0782  -0.9709   3.5701   3.6354

     highest occupied level (ev):     6.8954

!    total energy              =     -15.54423874 Ry
     Harris-Foulkes estimate   =     -15.54423874 Ry
     estimated scf accuracy    <          5.0E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01182970    0.01182953    0.01182964
     atom    2 type  1   force =    -0.01182970   -0.01182953   -0.01182964

     Total force =     0.028977     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.126808917  -0.126808897  -0.126808910
Si       0.126808917   0.126808897   0.126808910


     kinetic energy (Ekin) =     0.00028663 Ry
     temperature           =    30.17043001 K 
     Ekin + Etot (const)   =   -15.54395210 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        2.9 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  3.21E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is        2.9 secs

     total energy              =     -15.54415605 Ry
     Harris-Foulkes estimate   =     -15.54415606 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.81E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        2.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2229   6.6086   6.6086   6.9078

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0818  -0.9677   3.5679   3.6378

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0818  -0.9677   3.5679   3.6378

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0818  -0.9677   3.5679   3.6378

     highest occupied level (ev):     6.9078

!    total energy              =     -15.54415605 Ry
     Harris-Foulkes estimate   =     -15.54415606 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01257274    0.01257259    0.01257269
     atom    2 type  1   force =    -0.01257274   -0.01257259   -0.01257269

     Total force =     0.030797     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.126900564  -0.126900547  -0.126900558
Si       0.126900564   0.126900547   0.126900558


     kinetic energy (Ekin) =     0.00020416 Ry
     temperature           =    21.48976570 K 
     Ekin + Etot (const)   =   -15.54395189 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        3.0 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  2.31E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is        3.0 secs

     total energy              =     -15.54408396 Ry
     Harris-Foulkes estimate   =     -15.54408397 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        3.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2230   6.6037   6.6037   6.9180

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0847  -0.9652   3.5662   3.6397

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0847  -0.9652   3.5662   3.6397

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0847  -0.9652   3.5662   3.6397

     highest occupied level (ev):     6.9180

!    total energy              =     -15.54408396 Ry
     Harris-Foulkes estimate   =     -15.54408396 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01318384    0.01318371    0.01318379
     atom    2 type  1   force =    -0.01318384   -0.01318371   -0.01318379

     Total force =     0.032294     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.126971975  -0.126971962  -0.126971970
Si       0.126971975   0.126971962   0.126971970


     kinetic energy (Ekin) =     0.00013226 Ry
     temperature           =    13.92102343 K 
     Ekin + Etot (const)   =   -15.54395170 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        3.2 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.12E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is        3.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2232   6.5998   6.5998   6.9259

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0870  -0.9632   3.5648   3.6412

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0870  -0.9632   3.5648   3.6412

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0870  -0.9632   3.5648   3.6412

     highest occupied level (ev):     6.9259

!    total energy              =     -15.54402542 Ry
     Harris-Foulkes estimate   =     -15.54402542 Ry
     estimated scf accuracy    <          5.1E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01365832    0.01365822    0.01365828
     atom    2 type  1   force =    -0.01365832   -0.01365822   -0.01365828

     Total force =     0.033456     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.127022421  -0.127022411  -0.127022417
Si       0.127022421   0.127022411   0.127022417


     kinetic energy (Ekin) =     0.00007386 Ry
     temperature           =     7.77485955 K 
     Ekin + Etot (const)   =   -15.54395155 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        3.4 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.89E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.4 secs

     total energy              =     -15.54398280 Ry
     Harris-Foulkes estimate   =     -15.54398284 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.97E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        3.4 secs

     total energy              =     -15.54398282 Ry
     Harris-Foulkes estimate   =     -15.54398283 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        3.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.5971   6.5971   6.9316

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0887  -0.9618   3.5638   3.6423

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0887  -0.9618   3.5638   3.6423

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0887  -0.9618   3.5638   3.6423

     highest occupied level (ev):     6.9316

!    total energy              =     -15.54398282 Ry
     Harris-Foulkes estimate   =     -15.54398282 Ry
     estimated scf accuracy    <          9.9E-13 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01399262    0.01399255    0.01399259
     atom    2 type  1   force =    -0.01399262   -0.01399255   -0.01399259

     Total force =     0.034275     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.127051389  -0.127051383  -0.127051386
Si       0.127051389   0.127051383   0.127051386


     kinetic energy (Ekin) =     0.00003137 Ry
     temperature           =     3.30218443 K 
     Ekin + Etot (const)   =   -15.54395145 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        3.6 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  6.73E-12,  avg # of iterations =  3.2

     total cpu time spent up to now is        3.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.5955   6.5955   6.9348

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0896  -0.9610   3.5632   3.6429

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0896  -0.9610   3.5632   3.6429

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0896  -0.9610   3.5632   3.6429

     highest occupied level (ev):     6.9348

!    total energy              =     -15.54395789 Ry
     Harris-Foulkes estimate   =     -15.54395789 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01418419    0.01418415    0.01418417
     atom    2 type  1   force =    -0.01418419   -0.01418415   -0.01418417

     Total force =     0.034744     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.127058585  -0.127058583  -0.127058583
Si       0.127058585   0.127058583   0.127058583


     kinetic energy (Ekin) =     0.00000651 Ry
     temperature           =     0.68486982 K 
     Ekin + Etot (const)   =   -15.54395138 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        3.7 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  4.51E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.5952   6.5952   6.9356

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0898  -0.9608   3.5631   3.6431

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0898  -0.9608   3.5631   3.6431

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0898  -0.9608   3.5631   3.6431

     highest occupied level (ev):     6.9356

!    total energy              =     -15.54395164 Ry
     Harris-Foulkes estimate   =     -15.54395165 Ry
     estimated scf accuracy    <          6.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01423174    0.01423173    0.01423173
     atom    2 type  1   force =    -0.01423174   -0.01423173   -0.01423173

     Total force =     0.034860     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.127043936  -0.127043938  -0.127043936
Si       0.127043936   0.127043938   0.127043936


     kinetic energy (Ekin) =     0.00000028 Ry
     temperature           =     0.02905439 K 
     Ekin + Etot (const)   =   -15.54395137 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        3.9 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  4.24E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.9 secs

     total energy              =     -15.54396432 Ry
     Harris-Foulkes estimate   =     -15.54396435 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.37E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        3.9 secs

     total energy              =     -15.54396433 Ry
     Harris-Foulkes estimate   =     -15.54396434 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        3.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.5959   6.5959   6.9340

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0894  -0.9612   3.5634   3.6428

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0894  -0.9612   3.5634   3.6428

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0894  -0.9612   3.5634   3.6428

     highest occupied level (ev):     6.9340

!    total energy              =     -15.54396433 Ry
     Harris-Foulkes estimate   =     -15.54396433 Ry
     estimated scf accuracy    <          4.2E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01413492    0.01413493    0.01413492
     atom    2 type  1   force =    -0.01413492   -0.01413493   -0.01413492

     Total force =     0.034623     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.127007591  -0.127007596  -0.127007592
Si       0.127007591   0.127007596   0.127007592


     kinetic energy (Ekin) =     0.00001293 Ry
     temperature           =     1.36129576 K 
     Ekin + Etot (const)   =   -15.54395140 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        4.1 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        4.1 secs

     total energy              =     -15.54399542 Ry
     Harris-Foulkes estimate   =     -15.54399547 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.31E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        4.1 secs

     total energy              =     -15.54399544 Ry
     Harris-Foulkes estimate   =     -15.54399545 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.02E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        4.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2232   6.5979   6.5979   6.9299

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0882  -0.9622   3.5641   3.6420

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0882  -0.9622   3.5641   3.6420

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0882  -0.9622   3.5641   3.6420

     highest occupied level (ev):     6.9299

!    total energy              =     -15.54399544 Ry
     Harris-Foulkes estimate   =     -15.54399544 Ry
     estimated scf accuracy    <          1.3E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01389435    0.01389439    0.01389436
     atom    2 type  1   force =    -0.01389435   -0.01389439   -0.01389436

     Total force =     0.034034     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.126949919  -0.126949928  -0.126949921
Si       0.126949919   0.126949928   0.126949921


     kinetic energy (Ekin) =     0.00004396 Ry
     temperature           =     4.62761490 K 
     Ekin + Etot (const)   =   -15.54395148 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        4.3 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  6.88E-15,  avg # of iterations =  4.8

     total cpu time spent up to now is        4.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2231   6.6010   6.6010   6.9235

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0863  -0.9638   3.5652   3.6408

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0863  -0.9638   3.5652   3.6408

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0863  -0.9638   3.5652   3.6408

     highest occupied level (ev):     6.9235

!    total energy              =     -15.54404371 Ry
     Harris-Foulkes estimate   =     -15.54404371 Ry
     estimated scf accuracy    <          4.9E-12 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01351191    0.01351198    0.01351192
     atom    2 type  1   force =    -0.01351191   -0.01351198   -0.01351192

     Total force =     0.033097     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.126871507  -0.126871519  -0.126871510
Si       0.126871507   0.126871519   0.126871510


     kinetic energy (Ekin) =     0.00009211 Ry
     temperature           =     9.69545255 K 
     Ekin + Etot (const)   =   -15.54395160 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        4.5 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  5.22E-14,  avg # of iterations =  4.2

     total cpu time spent up to now is        4.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2230   6.6053   6.6053   6.9148

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0838  -0.9660   3.5667   3.6391

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0838  -0.9660   3.5667   3.6391

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0838  -0.9660   3.5667   3.6391

     highest occupied level (ev):     6.9148

!    total energy              =     -15.54410718 Ry
     Harris-Foulkes estimate   =     -15.54410718 Ry
     estimated scf accuracy    <          4.7E-11 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01299034    0.01299044    0.01299036
     atom    2 type  1   force =    -0.01299034   -0.01299044   -0.01299036

     Total force =     0.031820     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.126773155  -0.126773171  -0.126773159
Si       0.126773155   0.126773171   0.126773159


     kinetic energy (Ekin) =     0.00015541 Ry
     temperature           =    16.35850861 K 
     Ekin + Etot (const)   =   -15.54395177 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        4.7 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.07E-12,  avg # of iterations =  3.2

     total cpu time spent up to now is        4.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2228   6.6106   6.6106   6.9038

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0806  -0.9687   3.5686   3.6370

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0806  -0.9687   3.5686   3.6370

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0806  -0.9687   3.5686   3.6370

     highest occupied level (ev):     6.9038

!    total energy              =     -15.54418324 Ry
     Harris-Foulkes estimate   =     -15.54418324 Ry
     estimated scf accuracy    <          5.6E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01233361    0.01233373    0.01233364
     atom    2 type  1   force =    -0.01233361   -0.01233373   -0.01233364

     Total force =     0.030211     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.126655872  -0.126655892  -0.126655877
Si       0.126655872   0.126655892   0.126655877


     kinetic energy (Ekin) =     0.00023128 Ry
     temperature           =    24.34430636 K 
     Ekin + Etot (const)   =   -15.54395196 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        4.9 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.27E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is        4.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2226   6.6169   6.6169   6.8908

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0768  -0.9721   3.5709   3.6346

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0768  -0.9721   3.5709   3.6346

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0768  -0.9721   3.5709   3.6346

     highest occupied level (ev):     6.8908

!    total energy              =     -15.54426878 Ry
     Harris-Foulkes estimate   =     -15.54426878 Ry
     estimated scf accuracy    <          6.2E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01154679    0.01154693    0.01154682
     atom    2 type  1   force =    -0.01154679   -0.01154693   -0.01154682

     Total force =     0.028284     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.126520866  -0.126520888  -0.126520872
Si       0.126520866   0.126520888   0.126520872


     kinetic energy (Ekin) =     0.00031660 Ry
     temperature           =    33.32435290 K 
     Ekin + Etot (const)   =   -15.54395218 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        5.1 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  2.62E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        5.2 secs

     total energy              =     -15.54436022 Ry
     Harris-Foulkes estimate   =     -15.54436027 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.09E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        5.2 secs

     total energy              =     -15.54436024 Ry
     Harris-Foulkes estimate   =     -15.54436025 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.96E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        5.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2224   6.6242   6.6242   6.8758

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0725  -0.9759   3.5735   3.6318

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0725  -0.9759   3.5735   3.6318

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0725  -0.9759   3.5735   3.6318

     highest occupied level (ev):     6.8758

!    total energy              =     -15.54436025 Ry
     Harris-Foulkes estimate   =     -15.54436025 Ry
     estimated scf accuracy    <          8.2E-13 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01063600    0.01063616    0.01063604
     atom    2 type  1   force =    -0.01063600   -0.01063616   -0.01063604

     Total force =     0.026053     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.126369533  -0.126369559  -0.126369540
Si       0.126369533   0.126369559   0.126369540


     kinetic energy (Ekin) =     0.00040782 Ry
     temperature           =    42.92650423 K 
     Ekin + Etot (const)   =   -15.54395242 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        5.4 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  4.57E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        5.4 secs

     total energy              =     -15.54445381 Ry
     Harris-Foulkes estimate   =     -15.54445382 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        5.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2222   6.6324   6.6324   6.8589

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0676  -0.9803   3.5764   3.6287

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0676  -0.9803   3.5764   3.6287

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0676  -0.9803   3.5764   3.6287

     highest occupied level (ev):     6.8589

!    total energy              =     -15.54445381 Ry
     Harris-Foulkes estimate   =     -15.54445382 Ry
     estimated scf accuracy    <          5.0E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00960875    0.00960894    0.00960880
     atom    2 type  1   force =    -0.00960875   -0.00960894   -0.00960880

     Total force =     0.023537     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.126203452  -0.126203480  -0.126203460
Si       0.126203452   0.126203480   0.126203460


     kinetic energy (Ekin) =     0.00050114 Ry
     temperature           =    52.74931494 K 
     Ekin + Etot (const)   =   -15.54395267 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        5.6 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.36E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        5.6 secs

     total energy              =     -15.54454553 Ry
     Harris-Foulkes estimate   =     -15.54454555 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.72E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        5.6 secs

     total energy              =     -15.54454554 Ry
     Harris-Foulkes estimate   =     -15.54454554 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        5.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2219   6.6415   6.6415   6.8405

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0622  -0.9852   3.5795   3.6253

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0622  -0.9852   3.5795   3.6253

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0622  -0.9852   3.5795   3.6253

     highest occupied level (ev):     6.8405

!    total energy              =     -15.54454554 Ry
     Harris-Foulkes estimate   =     -15.54454554 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00847360    0.00847381    0.00847366
     atom    2 type  1   force =    -0.00847360   -0.00847381   -0.00847366

     Total force =     0.020756     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.126024365  -0.126024394  -0.126024373
Si       0.126024365   0.126024394   0.126024373


     kinetic energy (Ekin) =     0.00059262 Ry
     temperature           =    62.37786367 K 
     Ekin + Etot (const)   =   -15.54395292 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        5.8 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  4.69E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is        5.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2217   6.6512   6.6512   6.8206

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0564  -0.9906   3.5829   3.6217

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0564  -0.9906   3.5829   3.6217

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0564  -0.9906   3.5829   3.6217

     highest occupied level (ev):     6.8206

!    total energy              =     -15.54463149 Ry
     Harris-Foulkes estimate   =     -15.54463149 Ry
     estimated scf accuracy    <          8.8E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00724028    0.00724050    0.00724034
     atom    2 type  1   force =    -0.00724028   -0.00724050   -0.00724034

     Total force =     0.017735     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.125834164  -0.125834195  -0.125834173
Si       0.125834164   0.125834195   0.125834173


     kinetic energy (Ekin) =     0.00067834 Ry
     temperature           =    71.40037931 K 
     Ekin + Etot (const)   =   -15.54395315 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        6.1 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  3.20E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        6.1 secs

     total energy              =     -15.54470793 Ry
     Harris-Foulkes estimate   =     -15.54470797 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.95E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        6.1 secs

     total energy              =     -15.54470794 Ry
     Harris-Foulkes estimate   =     -15.54470795 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.34E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        6.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2215   6.6616   6.6616   6.7996

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0502  -0.9964   3.5865   3.6179

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0502  -0.9964   3.5865   3.6179

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0502  -0.9964   3.5865   3.6179

     highest occupied level (ev):     6.7996

!    total energy              =     -15.54470795 Ry
     Harris-Foulkes estimate   =     -15.54470795 Ry
     estimated scf accuracy    <          4.8E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00592003    0.00592026    0.00592010
     atom    2 type  1   force =    -0.00592003   -0.00592026   -0.00592010

     Total force =     0.014501     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.125634876  -0.125634909  -0.125634885
Si       0.125634876   0.125634909   0.125634885


     kinetic energy (Ekin) =     0.00075458 Ry
     temperature           =    79.42547693 K 
     Ekin + Etot (const)   =   -15.54395337 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        6.3 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.01E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        6.3 secs

     total energy              =     -15.54477153 Ry
     Harris-Foulkes estimate   =     -15.54477154 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        6.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2214   6.6725   6.6725   6.7775

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0437  -1.0025   3.5903   3.6141

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0437  -1.0025   3.5903   3.6141

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0437  -1.0025   3.5903   3.6141

     highest occupied level (ev):     6.7775

!    total energy              =     -15.54477153 Ry
     Harris-Foulkes estimate   =     -15.54477153 Ry
     estimated scf accuracy    <          5.1E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00452498    0.00452522    0.00452505
     atom    2 type  1   force =    -0.00452498   -0.00452522   -0.00452505

     Total force =     0.011084     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.125428642  -0.125428676  -0.125428652
Si       0.125428642   0.125428676   0.125428652


     kinetic energy (Ekin) =     0.00081798 Ry
     temperature           =    86.09897645 K 
     Ekin + Etot (const)   =   -15.54395355 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        6.5 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.53E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        6.6 secs

     total energy              =     -15.54481936 Ry
     Harris-Foulkes estimate   =     -15.54481938 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.07E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        6.6 secs

     total energy              =     -15.54481937 Ry
     Harris-Foulkes estimate   =     -15.54481938 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        6.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2213   6.6838   6.6838   6.7547

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0369  -1.0090   3.5941   3.6101

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0369  -1.0090   3.5941   3.6101

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0369  -1.0090   3.5941   3.6101

     highest occupied level (ev):     6.7547

!    total energy              =     -15.54481937 Ry
     Harris-Foulkes estimate   =     -15.54481937 Ry
     estimated scf accuracy    <          4.5E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00306860    0.00306885    0.00306867
     atom    2 type  1   force =    -0.00306860   -0.00306885   -0.00306867

     Total force =     0.007517     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.125217699  -0.125217733  -0.125217709
Si       0.125217699   0.125217733   0.125217709


     kinetic energy (Ekin) =     0.00086568 Ry
     temperature           =    91.11966340 K 
     Ekin + Etot (const)   =   -15.54395370 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        6.8 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  6.36E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is        6.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2212   6.6954   6.6954   6.7314

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0300  -1.0158   3.5981   3.6061

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0300  -1.0158   3.5981   3.6061

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0300  -1.0158   3.5981   3.6061

     highest occupied level (ev):     6.7314

!    total energy              =     -15.54484924 Ry
     Harris-Foulkes estimate   =     -15.54484925 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00156542    0.00156568    0.00156550
     atom    2 type  1   force =    -0.00156542   -0.00156568   -0.00156550

     Total force =     0.003835     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.125004352  -0.125004387  -0.125004363
Si       0.125004352   0.125004387   0.125004363


     kinetic energy (Ekin) =     0.00089545 Ry
     temperature           =    94.25352744 K 
     Ekin + Etot (const)   =   -15.54395379 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        7.0 secs

     per-process dynamical memory:     3.8 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.48E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        7.1 secs

     total energy              =     -15.54485965 Ry
     Harris-Foulkes estimate   =     -15.54485968 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.03E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        7.1 secs

     total energy              =     -15.54485966 Ry
     Harris-Foulkes estimate   =     -15.54485967 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        7.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2212   6.7072   6.7072   6.7079

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0230  -1.0227   3.6020   3.6022

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0230  -1.0227   3.6020   3.6022

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0230  -1.0227   3.6020   3.6022

     highest occupied level (ev):     6.7079

!    total energy              =     -15.54485966 Ry
     Harris-Foulkes estimate   =     -15.54485966 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00003137    0.00003163    0.00003145
     atom    2 type  1   force =    -0.00003137   -0.00003163   -0.00003145

     Total force =     0.000077     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.124790957  -0.124790993  -0.124790968
Si       0.124790957   0.124790993   0.124790968


     kinetic energy (Ekin) =     0.00090583 Ry
     temperature           =    95.34577112 K 
     Ekin + Etot (const)   =   -15.54395384 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        7.3 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.24E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        7.3 secs

     total energy              =     -15.54484999 Ry
     Harris-Foulkes estimate   =     -15.54485000 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        7.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2212   6.6844   6.7189   6.7189

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0298  -1.0160   3.5983   3.6059

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0298  -1.0160   3.5983   3.6059

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0298  -1.0160   3.5983   3.6059

     highest occupied level (ev):     6.7189

!    total energy              =     -15.54485000 Ry
     Harris-Foulkes estimate   =     -15.54485000 Ry
     estimated scf accuracy    <          4.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00151726   -0.00151700   -0.00151718
     atom    2 type  1   force =     0.00151726    0.00151700    0.00151718

     Total force =     0.003716     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.124579892  -0.124579926  -0.124579902
Si       0.124579892   0.124579926   0.124579902


     kinetic energy (Ekin) =     0.00089617 Ry
     temperature           =    94.32948326 K 
     Ekin + Etot (const)   =   -15.54395382 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        7.6 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.24E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        7.6 secs

     total energy              =     -15.54482048 Ry
     Harris-Foulkes estimate   =     -15.54482050 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.66E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        7.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2213   6.6612   6.7306   6.7306

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0369  -1.0090   3.5945   3.6097

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0369  -1.0090   3.5945   3.6097

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0369  -1.0090   3.5945   3.6097

     highest occupied level (ev):     6.7306

!    total energy              =     -15.54482049 Ry
     Harris-Foulkes estimate   =     -15.54482049 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00306295   -0.00306270   -0.00306287
     atom    2 type  1   force =     0.00306295    0.00306270    0.00306287

     Total force =     0.007502     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.124373527  -0.124373561  -0.124373538
Si       0.124373527   0.124373561   0.124373538


     kinetic energy (Ekin) =     0.00086673 Ry
     temperature           =    91.23074475 K 
     Ekin + Etot (const)   =   -15.54395375 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        7.8 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.91E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        7.8 secs

     total energy              =     -15.54477228 Ry
     Harris-Foulkes estimate   =     -15.54477230 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.13E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        7.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2214   6.6385   6.7420   6.7420

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0440  -1.0022   3.5909   3.6135

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0440  -1.0022   3.5909   3.6135

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0440  -1.0022   3.5909   3.6135

     highest occupied level (ev):     6.7420

!    total energy              =     -15.54477228 Ry
     Harris-Foulkes estimate   =     -15.54477229 Ry
     estimated scf accuracy    <          8.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00458782   -0.00458758   -0.00458775
     atom    2 type  1   force =     0.00458782    0.00458758    0.00458775

     Total force =     0.011238     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.124174205  -0.124174238  -0.124174215
Si       0.124174205   0.124174238   0.124174215


     kinetic energy (Ekin) =     0.00081865 Ry
     temperature           =    86.16993223 K 
     Ekin + Etot (const)   =   -15.54395363 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        8.1 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.97E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is        8.1 secs

     total energy              =     -15.54470740 Ry
     Harris-Foulkes estimate   =     -15.54470741 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        8.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2216   6.6166   6.7531   6.7531

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0509  -0.9956   3.5874   3.6171

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0509  -0.9956   3.5874   3.6171

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0509  -0.9956   3.5874   3.6171

     highest occupied level (ev):     6.7531

!    total energy              =     -15.54470740 Ry
     Harris-Foulkes estimate   =     -15.54470740 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00607351   -0.00607327   -0.00607343
     atom    2 type  1   force =     0.00607351    0.00607327    0.00607343

     Total force =     0.014877     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123984205  -0.123984236  -0.123984215
Si       0.123984205   0.123984236   0.123984215


     kinetic energy (Ekin) =     0.00075394 Ry
     temperature           =    79.35846264 K 
     Ekin + Etot (const)   =   -15.54395346 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        8.4 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  6.16E-12,  avg # of iterations =  2.5

     total cpu time spent up to now is        8.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2217   6.5958   6.7637   6.7637

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0576  -0.9893   3.5842   3.6204

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0576  -0.9893   3.5842   3.6204

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0576  -0.9893   3.5842   3.6204

     highest occupied level (ev):     6.7637

!    total energy              =     -15.54462864 Ry
     Harris-Foulkes estimate   =     -15.54462864 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00750146   -0.00750124   -0.00750139
     atom    2 type  1   force =     0.00750146    0.00750124    0.00750139

     Total force =     0.018375     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.123805720  -0.123805749  -0.123805729
Si       0.123805720   0.123805749   0.123805729


     kinetic energy (Ekin) =     0.00067540 Ry
     temperature           =    71.09127729 K 
     Ekin + Etot (const)   =   -15.54395324 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        8.7 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.68E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        8.7 secs

     total energy              =     -15.54453949 Ry
     Harris-Foulkes estimate   =     -15.54453951 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.53E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        8.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2220   6.5762   6.7736   6.7736

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0640  -0.9834   3.5812   3.6236

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0640  -0.9834   3.5812   3.6236

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0640  -0.9834   3.5812   3.6236

     highest occupied level (ev):     6.7736

!    total energy              =     -15.54453950 Ry
     Harris-Foulkes estimate   =     -15.54453951 Ry
     estimated scf accuracy    <          9.5E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00885371   -0.00885351   -0.00885365
     atom    2 type  1   force =     0.00885371    0.00885351    0.00885365

     Total force =     0.021687     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123640825  -0.123640851  -0.123640833
Si       0.123640825   0.123640851   0.123640833


     kinetic energy (Ekin) =     0.00058651 Ry
     temperature           =    61.73473124 K 
     Ekin + Etot (const)   =   -15.54395299 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        9.0 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  2.15E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        9.0 secs

     total energy              =     -15.54444399 Ry
     Harris-Foulkes estimate   =     -15.54444401 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.57E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        9.0 secs

     total energy              =     -15.54444400 Ry
     Harris-Foulkes estimate   =     -15.54444400 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        9.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2222   6.5582   6.7828   6.7828

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0700  -0.9779   3.5785   3.6265

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0700  -0.9779   3.5785   3.6265

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0700  -0.9779   3.5785   3.6265

     highest occupied level (ev):     6.7828

!    total energy              =     -15.54444400 Ry
     Harris-Foulkes estimate   =     -15.54444400 Ry
     estimated scf accuracy    <          3.1E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01011211   -0.01011192   -0.01011205
     atom    2 type  1   force =     0.01011211    0.01011192    0.01011205

     Total force =     0.024769     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.123491451  -0.123491475  -0.123491459
Si       0.123491451   0.123491475   0.123491459


     kinetic energy (Ekin) =     0.00049128 Ry
     temperature           =    51.71097957 K 
     Ekin + Etot (const)   =   -15.54395272 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        9.3 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  5.00E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is        9.3 secs

     total energy              =     -15.54434651 Ry
     Harris-Foulkes estimate   =     -15.54434651 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        9.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2224   6.5419   6.7911   6.7911

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0755  -0.9730   3.5761   3.6291

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0755  -0.9730   3.5761   3.6291

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0755  -0.9730   3.5761   3.6291

     highest occupied level (ev):     6.7911

!    total energy              =     -15.54434651 Ry
     Harris-Foulkes estimate   =     -15.54434651 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01125975   -0.01125958   -0.01125969
     atom    2 type  1   force =     0.01125975    0.01125958    0.01125969

     Total force =     0.027580     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    54
                           time      =   0.0522 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123359360  -0.123359381  -0.123359367
Si       0.123359360   0.123359381   0.123359367


     kinetic energy (Ekin) =     0.00039407 Ry
     temperature           =    41.47899564 K 
     Ekin + Etot (const)   =   -15.54395244 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        9.5 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.03E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        9.6 secs

     total energy              =     -15.54425154 Ry
     Harris-Foulkes estimate   =     -15.54425156 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.44E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        9.6 secs

     total energy              =     -15.54425155 Ry
     Harris-Foulkes estimate   =     -15.54425155 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is        9.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2227   6.5275   6.7985   6.7985

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0804  -0.9686   3.5740   3.6314

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0804  -0.9686   3.5740   3.6314

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0804  -0.9686   3.5740   3.6314

     highest occupied level (ev):     6.7985

!    total energy              =     -15.54425155 Ry
     Harris-Foulkes estimate   =     -15.54425155 Ry
     estimated scf accuracy    <          7.7E-13 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01228070   -0.01228055   -0.01228065
     atom    2 type  1   force =     0.01228070    0.01228055    0.01228065

     Total force =     0.030081     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    55
                           time      =   0.0532 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123246119  -0.123246138  -0.123246125
Si       0.123246119   0.123246138   0.123246125


     kinetic energy (Ekin) =     0.00029939 Ry
     temperature           =    31.51292366 K 
     Ekin + Etot (const)   =   -15.54395216 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is        9.9 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.18E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is        9.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2229   6.5151   6.8049   6.8049

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0847  -0.9648   3.5723   3.6334

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0847  -0.9648   3.5723   3.6334

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0847  -0.9648   3.5723   3.6334

     highest occupied level (ev):     6.8049

!    total energy              =     -15.54416356 Ry
     Harris-Foulkes estimate   =     -15.54416357 Ry
     estimated scf accuracy    <          5.5E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01316054   -0.01316041   -0.01316049
     atom    2 type  1   force =     0.01316054    0.01316041    0.01316049

     Total force =     0.032236     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    56
                           time      =   0.0542 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123153079  -0.123153094  -0.123153084
Si       0.123153079   0.123153094   0.123153084


     kinetic energy (Ekin) =     0.00021166 Ry
     temperature           =    22.27930369 K 
     Ekin + Etot (const)   =   -15.54395190 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       10.1 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  8.06E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is       10.2 secs

     total energy              =     -15.54408670 Ry
     Harris-Foulkes estimate   =     -15.54408672 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       10.2 secs

     total energy              =     -15.54408671 Ry
     Harris-Foulkes estimate   =     -15.54408672 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       10.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2231   6.5050   6.8101   6.8101

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0882  -0.9617   3.5708   3.6350

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0882  -0.9617   3.5708   3.6350

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0882  -0.9617   3.5708   3.6350

     highest occupied level (ev):     6.8101

!    total energy              =     -15.54408671 Ry
     Harris-Foulkes estimate   =     -15.54408671 Ry
     estimated scf accuracy    <          8.4E-13 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01388668   -0.01388658   -0.01388664
     atom    2 type  1   force =     0.01388668    0.01388658    0.01388664

     Total force =     0.034015     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    57
                           time      =   0.0552 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123081354  -0.123081366  -0.123081359
Si       0.123081354   0.123081366   0.123081359


     kinetic energy (Ekin) =     0.00013504 Ry
     temperature           =    14.21401846 K 
     Ekin + Etot (const)   =   -15.54395167 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       10.5 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.20E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is       10.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2232   6.4972   6.8141   6.8141

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0909  -0.9593   3.5697   3.6362

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0909  -0.9593   3.5697   3.6362

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0909  -0.9593   3.5697   3.6362

     highest occupied level (ev):     6.8141

!    total energy              =     -15.54402464 Ry
     Harris-Foulkes estimate   =     -15.54402465 Ry
     estimated scf accuracy    <          5.2E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01444840   -0.01444831   -0.01444836
     atom    2 type  1   force =     0.01444840    0.01444831    0.01444836

     Total force =     0.035391     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    58
                           time      =   0.0561 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123031807  -0.123031815  -0.123031810
Si       0.123031807   0.123031815   0.123031810


     kinetic energy (Ekin) =     0.00007316 Ry
     temperature           =     7.70044831 K 
     Ekin + Etot (const)   =   -15.54395149 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       10.8 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  8.46E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is       10.8 secs

     total energy              =     -15.54398032 Ry
     Harris-Foulkes estimate   =     -15.54398034 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.18E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       10.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.4918   6.8169   6.8169

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0928  -0.9577   3.5690   3.6371

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0928  -0.9577   3.5690   3.6371

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0928  -0.9577   3.5690   3.6371

     highest occupied level (ev):     6.8169

!    total energy              =     -15.54398033 Ry
     Harris-Foulkes estimate   =     -15.54398033 Ry
     estimated scf accuracy    <          9.8E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01483750   -0.01483744   -0.01483747
     atom    2 type  1   force =     0.01483750    0.01483744    0.01483747

     Total force =     0.036344     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    59
                           time      =   0.0571 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123005034  -0.123005039  -0.123005037
Si       0.123005034   0.123005039   0.123005037


     kinetic energy (Ekin) =     0.00002898 Ry
     temperature           =     3.04988760 K 
     Ekin + Etot (const)   =   -15.54395135 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       11.1 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  9.95E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is       11.1 secs

     total energy              =     -15.54395589 Ry
     Harris-Foulkes estimate   =     -15.54395590 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       11.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2234   6.4889   6.8184   6.8184

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0939  -0.9568   3.5685   3.6375

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0939  -0.9568   3.5685   3.6375

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0939  -0.9568   3.5685   3.6375

     highest occupied level (ev):     6.8184

!    total energy              =     -15.54395589 Ry
     Harris-Foulkes estimate   =     -15.54395590 Ry
     estimated scf accuracy    <          7.8E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01504811   -0.01504808   -0.01504809
     atom    2 type  1   force =     0.01504811    0.01504808    0.01504809

     Total force =     0.036860     Total SCF correction =     0.000002

     Entering Dynamics:    iteration =    60
                           time      =   0.0581 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123001359  -0.123001361  -0.123001361
Si       0.123001359   0.123001361   0.123001361


     kinetic energy (Ekin) =     0.00000461 Ry
     temperature           =     0.48546538 K 
     Ekin + Etot (const)   =   -15.54395128 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       11.4 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  9.32E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is       11.4 secs

     total energy              =     -15.54395251 Ry
     Harris-Foulkes estimate   =     -15.54395252 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       11.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2234   6.4885   6.8186   6.8186

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0940  -0.9566   3.5685   3.6376

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0940  -0.9566   3.5685   3.6376

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0940  -0.9566   3.5685   3.6376

     highest occupied level (ev):     6.8186

!    total energy              =     -15.54395251 Ry
     Harris-Foulkes estimate   =     -15.54395251 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01507692   -0.01507691   -0.01507691
     atom    2 type  1   force =     0.01507692    0.01507691    0.01507691

     Total force =     0.036931     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    61
                           time      =   0.0590 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123020827  -0.123020825  -0.123020827
Si       0.123020827   0.123020825   0.123020827


     kinetic energy (Ekin) =     0.00000124 Ry
     temperature           =     0.13053452 K 
     Ekin + Etot (const)   =   -15.54395127 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       11.7 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  4.22E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       11.7 secs

     total energy              =     -15.54397033 Ry
     Harris-Foulkes estimate   =     -15.54397037 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.93E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       11.7 secs

     total energy              =     -15.54397034 Ry
     Harris-Foulkes estimate   =     -15.54397035 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.87E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       11.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.4906   6.8175   6.8175

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0933  -0.9573   3.5688   3.6373

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0933  -0.9573   3.5688   3.6373

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0933  -0.9573   3.5688   3.6373

     highest occupied level (ev):     6.8175

!    total energy              =     -15.54397035 Ry
     Harris-Foulkes estimate   =     -15.54397035 Ry
     estimated scf accuracy    <          2.8E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01492376   -0.01492377   -0.01492376
     atom    2 type  1   force =     0.01492376    0.01492377    0.01492376

     Total force =     0.036556     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    62
                           time      =   0.0600 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123063202  -0.123063196  -0.123063201
Si       0.123063202   0.123063196   0.123063201


     kinetic energy (Ekin) =     0.00001902 Ry
     temperature           =     2.00216256 K 
     Ekin + Etot (const)   =   -15.54395133 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       12.0 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.22E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       12.0 secs

     total energy              =     -15.54400853 Ry
     Harris-Foulkes estimate   =     -15.54400855 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       12.0 secs

     total energy              =     -15.54400854 Ry
     Harris-Foulkes estimate   =     -15.54400854 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       12.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2232   6.4952   6.8151   6.8151

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0916  -0.9587   3.5694   3.6365

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0916  -0.9587   3.5694   3.6365

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0916  -0.9587   3.5694   3.6365

     highest occupied level (ev):     6.8151

!    total energy              =     -15.54400854 Ry
     Harris-Foulkes estimate   =     -15.54400854 Ry
     estimated scf accuracy    <          1.9E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01459082   -0.01459086   -0.01459083
     atom    2 type  1   force =     0.01459082    0.01459086    0.01459083

     Total force =     0.035740     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    63
                           time      =   0.0610 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123127972  -0.123127963  -0.123127971
Si       0.123127972   0.123127963   0.123127971


     kinetic energy (Ekin) =     0.00005710 Ry
     temperature           =     6.01028529 K 
     Ekin + Etot (const)   =   -15.54395144 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       12.4 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.63E-13,  avg # of iterations =  5.0

     total cpu time spent up to now is       12.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2231   6.5023   6.8115   6.8115

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0892  -0.9609   3.5704   3.6354

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0892  -0.9609   3.5704   3.6354

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0892  -0.9609   3.5704   3.6354

     highest occupied level (ev):     6.8115

!    total energy              =     -15.54406526 Ry
     Harris-Foulkes estimate   =     -15.54406526 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01408314   -0.01408320   -0.01408315
     atom    2 type  1   force =     0.01408314    0.01408320    0.01408315

     Total force =     0.034497     Total SCF correction =     0.000004

     Entering Dynamics:    iteration =    64
                           time      =   0.0619 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123214360  -0.123214347  -0.123214357
Si       0.123214360   0.123214347   0.123214357


     kinetic energy (Ekin) =     0.00011365 Ry
     temperature           =    11.96243491 K 
     Ekin + Etot (const)   =   -15.54395161 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       12.7 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  2.27E-12,  avg # of iterations =  3.5

     total cpu time spent up to now is       12.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2229   6.5117   6.8066   6.8066

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0859  -0.9637   3.5718   3.6339

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0859  -0.9637   3.5718   3.6339

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0859  -0.9637   3.5718   3.6339

     highest occupied level (ev):     6.8066

!    total energy              =     -15.54413779 Ry
     Harris-Foulkes estimate   =     -15.54413779 Ry
     estimated scf accuracy    <          9.7E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01340814   -0.01340823   -0.01340816
     atom    2 type  1   force =     0.01340814    0.01340823    0.01340816

     Total force =     0.032843     Total SCF correction =     0.000009

     Entering Dynamics:    iteration =    65
                           time      =   0.0629 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123321328  -0.123321312  -0.123321324
Si       0.123321328   0.123321312   0.123321324


     kinetic energy (Ekin) =     0.00018596 Ry
     temperature           =    19.57376574 K 
     Ekin + Etot (const)   =   -15.54395183 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       13.0 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  2.17E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is       13.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2227   6.5233   6.8006   6.8006

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0819  -0.9673   3.5734   3.6321

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0819  -0.9673   3.5734   3.6321

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0819  -0.9673   3.5734   3.6321

     highest occupied level (ev):     6.8006

!    total energy              =     -15.54422266 Ry
     Harris-Foulkes estimate   =     -15.54422267 Ry
     estimated scf accuracy    <          8.8E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01257577   -0.01257588   -0.01257580
     atom    2 type  1   force =     0.01257577    0.01257588    0.01257580

     Total force =     0.030804     Total SCF correction =     0.000020

     Entering Dynamics:    iteration =    66
                           time      =   0.0639 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123447600  -0.123447580  -0.123447595
Si       0.123447600   0.123447580   0.123447595


     kinetic energy (Ekin) =     0.00027059 Ry
     temperature           =    28.48179167 K 
     Ekin + Etot (const)   =   -15.54395207 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       13.4 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  3.37E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       13.4 secs

     total energy              =     -15.54431586 Ry
     Harris-Foulkes estimate   =     -15.54431591 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  2.2

     total cpu time spent up to now is       13.4 secs

     total energy              =     -15.54431588 Ry
     Harris-Foulkes estimate   =     -15.54431589 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.41E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       13.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2225   6.5371   6.7936   6.7936

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0772  -0.9715   3.5754   3.6299

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0772  -0.9715   3.5754   3.6299

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0772  -0.9715   3.5754   3.6299

     highest occupied level (ev):     6.7936

!    total energy              =     -15.54431589 Ry
     Harris-Foulkes estimate   =     -15.54431589 Ry
     estimated scf accuracy    <          1.7E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01159803   -0.01159817   -0.01159807
     atom    2 type  1   force =     0.01159803    0.01159817    0.01159807

     Total force =     0.028409     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    67
                           time      =   0.0648 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123591674  -0.123591651  -0.123591668
Si       0.123591674   0.123591651   0.123591668


     kinetic energy (Ekin) =     0.00036353 Ry
     temperature           =    38.26496761 K 
     Ekin + Etot (const)   =   -15.54395235 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       13.7 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  5.31E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is       13.7 secs

     total energy              =     -15.54441306 Ry
     Harris-Foulkes estimate   =     -15.54441307 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       13.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2223   6.5528   6.7855   6.7855

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0718  -0.9763   3.5777   3.6274

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0718  -0.9763   3.5777   3.6274

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0718  -0.9763   3.5777   3.6274

     highest occupied level (ev):     6.7855

!    total energy              =     -15.54441306 Ry
     Harris-Foulkes estimate   =     -15.54441306 Ry
     estimated scf accuracy    <          4.9E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01048896   -0.01048912   -0.01048900
     atom    2 type  1   force =     0.01048896    0.01048912    0.01048900

     Total force =     0.025693     Total SCF correction =     0.000006

     Entering Dynamics:    iteration =    68
                           time      =   0.0658 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123751847  -0.123751822  -0.123751840
Si       0.123751847   0.123751822   0.123751840


     kinetic energy (Ekin) =     0.00046043 Ry
     temperature           =    48.46402782 K 
     Ekin + Etot (const)   =   -15.54395263 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       14.1 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  2.00E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is       14.1 secs

     total energy              =     -15.54450967 Ry
     Harris-Foulkes estimate   =     -15.54450969 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.31E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       14.1 secs

     total energy              =     -15.54450968 Ry
     Harris-Foulkes estimate   =     -15.54450968 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       14.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2220   6.5703   6.7766   6.7766

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0660  -0.9816   3.5803   3.6246

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0660  -0.9816   3.5803   3.6246

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0660  -0.9816   3.5803   3.6246

     highest occupied level (ev):     6.7766

!    total energy              =     -15.54450968 Ry
     Harris-Foulkes estimate   =     -15.54450968 Ry
     estimated scf accuracy    <          3.4E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00926388   -0.00926406   -0.00926393
     atom    2 type  1   force =     0.00926388    0.00926406    0.00926393

     Total force =     0.022692     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    69
                           time      =   0.0668 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123926240  -0.123926213  -0.123926233
Si       0.123926240   0.123926213   0.123926233


     kinetic energy (Ekin) =     0.00055677 Ry
     temperature           =    58.60475516 K 
     Ekin + Etot (const)   =   -15.54395291 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       14.5 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  5.04E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is       14.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2218   6.5894   6.7669   6.7669

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0597  -0.9874   3.5832   3.6215

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0597  -0.9874   3.5832   3.6215

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0597  -0.9874   3.5832   3.6215

     highest occupied level (ev):     6.7669

!    total energy              =     -15.54460129 Ry
     Harris-Foulkes estimate   =     -15.54460130 Ry
     estimated scf accuracy    <          9.3E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00793958   -0.00793978   -0.00793964
     atom    2 type  1   force =     0.00793958    0.00793978    0.00793964

     Total force =     0.019448     Total SCF correction =     0.000007

     Entering Dynamics:    iteration =    70
                           time      =   0.0677 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124112820  -0.124112791  -0.124112812
Si       0.124112820   0.124112791   0.124112812


     kinetic energy (Ekin) =     0.00064813 Ry
     temperature           =    68.22097700 K 
     Ekin + Etot (const)   =   -15.54395316 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       14.8 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  3.46E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is       14.9 secs

     total energy              =     -15.54468374 Ry
     Harris-Foulkes estimate   =     -15.54468378 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.49E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       14.9 secs

     total energy              =     -15.54468375 Ry
     Harris-Foulkes estimate   =     -15.54468376 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       14.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2216   6.6099   6.7565   6.7565

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0531  -0.9936   3.5864   3.6182

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0531  -0.9936   3.5864   3.6182

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0531  -0.9936   3.5864   3.6182

     highest occupied level (ev):     6.7565

!    total energy              =     -15.54468376 Ry
     Harris-Foulkes estimate   =     -15.54468376 Ry
     estimated scf accuracy    <          6.6E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00653365   -0.00653386   -0.00653371
     atom    2 type  1   force =     0.00653365    0.00653386    0.00653371

     Total force =     0.016004     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    71
                           time      =   0.0687 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124309429  -0.124309398  -0.124309420
Si       0.124309429   0.124309398   0.124309420


     kinetic energy (Ekin) =     0.00073036 Ry
     temperature           =    76.87665543 K 
     Ekin + Etot (const)   =   -15.54395340 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       15.2 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  8.80E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is       15.2 secs

     total energy              =     -15.54475338 Ry
     Harris-Foulkes estimate   =     -15.54475339 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       15.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2214   6.6314   6.7456   6.7456

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0462  -1.0001   3.5897   3.6146

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0462  -1.0001   3.5897   3.6146

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0462  -1.0001   3.5897   3.6146

     highest occupied level (ev):     6.7456

!    total energy              =     -15.54475338 Ry
     Harris-Foulkes estimate   =     -15.54475339 Ry
     estimated scf accuracy    <          5.3E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00506423   -0.00506445   -0.00506430
     atom    2 type  1   force =     0.00506423    0.00506445    0.00506430

     Total force =     0.012405     Total SCF correction =     0.000002

     Entering Dynamics:    iteration =    72
                           time      =   0.0697 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124513811  -0.124513778  -0.124513802
Si       0.124513811   0.124513778   0.124513802


     kinetic energy (Ekin) =     0.00079980 Ry
     temperature           =    84.18576490 K 
     Ekin + Etot (const)   =   -15.54395358 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       15.8 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.68E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is       15.8 secs

     total energy              =     -15.54480713 Ry
     Harris-Foulkes estimate   =     -15.54480715 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.31E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       15.8 secs

     total energy              =     -15.54480714 Ry
     Harris-Foulkes estimate   =     -15.54480714 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       15.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2213   6.6539   6.7343   6.7343

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0391  -1.0068   3.5933   3.6109

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0391  -1.0068   3.5933   3.6109

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0391  -1.0068   3.5933   3.6109

     highest occupied level (ev):     6.7343

!    total energy              =     -15.54480714 Ry
     Harris-Foulkes estimate   =     -15.54480714 Ry
     estimated scf accuracy    <          5.3E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00354976   -0.00355000   -0.00354983
     atom    2 type  1   force =     0.00354976    0.00355000    0.00354983

     Total force =     0.008695     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    73
                           time      =   0.0706 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124723642  -0.124723608  -0.124723632
Si       0.124723642   0.124723608   0.124723632


     kinetic energy (Ekin) =     0.00085342 Ry
     temperature           =    89.82921159 K 
     Ekin + Etot (const)   =   -15.54395372 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       16.2 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  6.77E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is       16.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2212   6.6770   6.7227   6.7227

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0320  -1.0138   3.5971   3.6071

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0320  -1.0137   3.5971   3.6071

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0320  -1.0138   3.5971   3.6071

     highest occupied level (ev):     6.7227

!    total energy              =     -15.54484274 Ry
     Harris-Foulkes estimate   =     -15.54484275 Ry
     estimated scf accuracy    <          9.5E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00200871   -0.00200896   -0.00200879
     atom    2 type  1   force =     0.00200871    0.00200896    0.00200879

     Total force =     0.004921     Total SCF correction =     0.000003

     Entering Dynamics:    iteration =    74
                           time      =   0.0716 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124936556  -0.124936521  -0.124936546
Si       0.124936556   0.124936521   0.124936546


     kinetic energy (Ekin) =     0.00088894 Ry
     temperature           =    93.56807480 K 
     Ekin + Etot (const)   =   -15.54395380 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       16.6 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.75E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is       16.6 secs

     total energy              =     -15.54485876 Ry
     Harris-Foulkes estimate   =     -15.54485880 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.44E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       16.6 secs

     total energy              =     -15.54485878 Ry
     Harris-Foulkes estimate   =     -15.54485879 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       16.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2212   6.7004   6.7109   6.7109

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0249  -1.0208   3.6009   3.6032

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0249  -1.0208   3.6009   3.6032

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0249  -1.0208   3.6009   3.6032

     highest occupied level (ev):     6.7109

!    total energy              =     -15.54485878 Ry
     Harris-Foulkes estimate   =     -15.54485878 Ry
     estimated scf accuracy    <          4.1E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00045908   -0.00045933   -0.00045915
     atom    2 type  1   force =     0.00045908    0.00045933    0.00045915

     Total force =     0.001125     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    75
                           time      =   0.0726 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125150175  -0.125150140  -0.125150164
Si       0.125150175   0.125150140   0.125150164


     kinetic energy (Ekin) =     0.00090494 Ry
     temperature           =    95.25253184 K 
     Ekin + Etot (const)   =   -15.54395384 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       17.0 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.31E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is       17.0 secs

     total energy              =     -15.54485470 Ry
     Harris-Foulkes estimate   =     -15.54485471 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       17.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2212   6.6991   6.6991   6.7240

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0278  -1.0179   3.5993   3.6049

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0278  -1.0179   3.5993   3.6049

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0278  -1.0179   3.5993   3.6049

     highest occupied level (ev):     6.7240

!    total energy              =     -15.54485470 Ry
     Harris-Foulkes estimate   =     -15.54485471 Ry
     estimated scf accuracy    <          5.0E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00108147    0.00108122    0.00108140
     atom    2 type  1   force =    -0.00108147   -0.00108122   -0.00108140

     Total force =     0.002649     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    76
                           time      =   0.0735 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125362134  -0.125362099  -0.125362123
Si       0.125362134   0.125362099   0.125362123


     kinetic energy (Ekin) =     0.00090089 Ry
     temperature           =    94.82646746 K 
     Ekin + Etot (const)   =   -15.54395381 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       17.4 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.40E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is       17.4 secs

     total energy              =     -15.54483088 Ry
     Harris-Foulkes estimate   =     -15.54483090 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.90E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       17.4 secs

     total energy              =     -15.54483088 Ry
     Harris-Foulkes estimate   =     -15.54483089 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       17.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2213   6.6875   6.6875   6.7474

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0347  -1.0111   3.5954   3.6088

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0347  -1.0111   3.5954   3.6088

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0347  -1.0111   3.5954   3.6088

     highest occupied level (ev):     6.7474

!    total energy              =     -15.54483089 Ry
     Harris-Foulkes estimate   =     -15.54483089 Ry
     estimated scf accuracy    <          5.6E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00259618    0.00259593    0.00259610
     atom    2 type  1   force =    -0.00259618   -0.00259593   -0.00259610

     Total force =     0.006359     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    77
                           time      =   0.0745 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125570107  -0.125570073  -0.125570097
Si       0.125570107   0.125570073   0.125570097


     kinetic energy (Ekin) =     0.00087715 Ry
     temperature           =    92.32768428 K 
     Ekin + Etot (const)   =   -15.54395373 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       17.8 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.76E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is       17.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2214   6.6761   6.6761   6.7703

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0415  -1.0046   3.5915   3.6128

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0415  -1.0046   3.5915   3.6128

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0415  -1.0046   3.5915   3.6128

     highest occupied level (ev):     6.7703

!    total energy              =     -15.54478854 Ry
     Harris-Foulkes estimate   =     -15.54478854 Ry
     estimated scf accuracy    <          8.3E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00406897    0.00406872    0.00406889
     atom    2 type  1   force =    -0.00406897   -0.00406872   -0.00406889

     Total force =     0.009967     Total SCF correction =     0.000002

     Entering Dynamics:    iteration =    78
                           time      =   0.0755 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125771835  -0.125771802  -0.125771825
Si       0.125771835   0.125771802   0.125771825


     kinetic energy (Ekin) =     0.00083494 Ry
     temperature           =    87.88395261 K 
     Ekin + Etot (const)   =   -15.54395360 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       18.2 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.36E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is       18.2 secs

     total energy              =     -15.54472965 Ry
     Harris-Foulkes estimate   =     -15.54472968 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.05E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       18.2 secs

     total energy              =     -15.54472966 Ry
     Harris-Foulkes estimate   =     -15.54472967 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.02E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       18.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2215   6.6650   6.6650   6.7927

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0481  -0.9983   3.5877   3.6167

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0481  -0.9983   3.5877   3.6167

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0481  -0.9983   3.5877   3.6167

     highest occupied level (ev):     6.7927

!    total energy              =     -15.54472967 Ry
     Harris-Foulkes estimate   =     -15.54472967 Ry
     estimated scf accuracy    <          7.2E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00548503    0.00548478    0.00548495
     atom    2 type  1   force =    -0.00548503   -0.00548478   -0.00548495

     Total force =     0.013435     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    79
                           time      =   0.0764 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125965144  -0.125965112  -0.125965134
Si       0.125965144   0.125965112   0.125965134


     kinetic energy (Ekin) =     0.00077624 Ry
     temperature           =    81.70526969 K 
     Ekin + Etot (const)   =   -15.54395343 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       18.6 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.86E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is       18.6 secs

     total energy              =     -15.54465695 Ry
     Harris-Foulkes estimate   =     -15.54465696 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       18.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2217   6.6545   6.6545   6.8141

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0544  -0.9924   3.5841   3.6205

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0544  -0.9924   3.5841   3.6205

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0544  -0.9924   3.5841   3.6205

     highest occupied level (ev):     6.8141

!    total energy              =     -15.54465695 Ry
     Harris-Foulkes estimate   =     -15.54465695 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00683044    0.00683019    0.00683036
     atom    2 type  1   force =    -0.00683044   -0.00683019   -0.00683036

     Total force =     0.016731     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    80
                           time      =   0.0774 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126147969  -0.126147938  -0.126147959
Si       0.126147969   0.126147938   0.126147959


     kinetic energy (Ekin) =     0.00070373 Ry
     temperature           =    74.07289560 K 
     Ekin + Etot (const)   =   -15.54395322 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       19.0 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.33E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is       19.0 secs

     total energy              =     -15.54457361 Ry
     Harris-Foulkes estimate   =     -15.54457363 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       19.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2219   6.6445   6.6445   6.8343

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0604  -0.9869   3.5806   3.6242

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0604  -0.9869   3.5806   3.6242

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0604  -0.9869   3.5806   3.6242

     highest occupied level (ev):     6.8343

!    total energy              =     -15.54457362 Ry
     Harris-Foulkes estimate   =     -15.54457362 Ry
     estimated scf accuracy    <          7.9E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00809258    0.00809235    0.00809251
     atom    2 type  1   force =    -0.00809258   -0.00809235   -0.00809251

     Total force =     0.019822     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    81
                           time      =   0.0784 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126318372  -0.126318343  -0.126318362
Si       0.126318372   0.126318343   0.126318362


     kinetic energy (Ekin) =     0.00062063 Ry
     temperature           =    65.32588572 K 
     Ekin + Etot (const)   =   -15.54395299 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       19.4 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  7.51E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is       19.4 secs

     total energy              =     -15.54448330 Ry
     Harris-Foulkes estimate   =     -15.54448332 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       19.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2221   6.6352   6.6352   6.8533

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0659  -0.9818   3.5774   3.6276

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0659  -0.9818   3.5774   3.6276

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0659  -0.9818   3.5774   3.6276

     highest occupied level (ev):     6.8533

!    total energy              =     -15.54448331 Ry
     Harris-Foulkes estimate   =     -15.54448331 Ry
     estimated scf accuracy    <          8.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00925997    0.00925975    0.00925990
     atom    2 type  1   force =    -0.00925997   -0.00925975   -0.00925990

     Total force =     0.022682     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    82
                           time      =   0.0793 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126474561  -0.126474534  -0.126474552
Si       0.126474561   0.126474534   0.126474552


     kinetic energy (Ekin) =     0.00053056 Ry
     temperature           =    55.84564891 K 
     Ekin + Etot (const)   =   -15.54395275 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       19.8 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  5.05E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is       19.8 secs

     total energy              =     -15.54438989 Ry
     Harris-Foulkes estimate   =     -15.54438990 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       19.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2223   6.6267   6.6267   6.8706

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0710  -0.9773   3.5744   3.6308

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0710  -0.9773   3.5744   3.6308

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0710  -0.9773   3.5744   3.6308

     highest occupied level (ev):     6.8706

!    total energy              =     -15.54438989 Ry
     Harris-Foulkes estimate   =     -15.54438990 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01032244    0.01032224    0.01032237
     atom    2 type  1   force =    -0.01032244   -0.01032224   -0.01032237

     Total force =     0.025284     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    83
                           time      =   0.0803 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126614906  -0.126614882  -0.126614898
Si       0.126614906   0.126614882   0.126614898


     kinetic energy (Ekin) =     0.00043739 Ry
     temperature           =    46.03932985 K 
     Ekin + Etot (const)   =   -15.54395250 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       20.2 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  2.08E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is       20.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2225   6.6191   6.6191   6.8862

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0755  -0.9732   3.5717   3.6337

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0755  -0.9732   3.5717   3.6337

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0755  -0.9732   3.5717   3.6337

     highest occupied level (ev):     6.8862

!    total energy              =     -15.54429734 Ry
     Harris-Foulkes estimate   =     -15.54429734 Ry
     estimated scf accuracy    <          6.3E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01127105    0.01127087    0.01127099
     atom    2 type  1   force =    -0.01127105   -0.01127087   -0.01127099

     Total force =     0.027608     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    84
                           time      =   0.0813 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126737951  -0.126737929  -0.126737944
Si       0.126737951   0.126737929   0.126737944


     kinetic energy (Ekin) =     0.00034508 Ry
     temperature           =    36.32266992 K 
     Ekin + Etot (const)   =   -15.54395226 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       20.7 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  2.16E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is       20.7 secs

     total energy              =     -15.54420950 Ry
     Harris-Foulkes estimate   =     -15.54420955 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.84E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       20.7 secs

     total energy              =     -15.54420952 Ry
     Harris-Foulkes estimate   =     -15.54420953 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.77E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       20.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2227   6.6125   6.6125   6.8999

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0795  -0.9697   3.5693   3.6363

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0795  -0.9697   3.5693   3.6363

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0795  -0.9697   3.5693   3.6363

     highest occupied level (ev):     6.8999

!    total energy              =     -15.54420952 Ry
     Harris-Foulkes estimate   =     -15.54420952 Ry
     estimated scf accuracy    <          2.2E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01209784    0.01209768    0.01209778
     atom    2 type  1   force =    -0.01209784   -0.01209768   -0.01209778

     Total force =     0.029633     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    85
                           time      =   0.0822 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126842426  -0.126842407  -0.126842420
Si       0.126842426   0.126842407   0.126842420


     kinetic energy (Ekin) =     0.00025749 Ry
     temperature           =    27.10320066 K 
     Ekin + Etot (const)   =   -15.54395203 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       21.1 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.52E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is       21.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2229   6.6068   6.6068   6.9115

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0829  -0.9668   3.5673   3.6385

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0829  -0.9668   3.5673   3.6385

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0829  -0.9668   3.5673   3.6385

     highest occupied level (ev):     6.9115

!    total energy              =     -15.54413009 Ry
     Harris-Foulkes estimate   =     -15.54413009 Ry
     estimated scf accuracy    <          7.1E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01279644    0.01279630    0.01279639
     atom    2 type  1   force =    -0.01279644   -0.01279630   -0.01279639

     Total force =     0.031345     Total SCF correction =     0.000002

     Entering Dynamics:    iteration =    86
                           time      =   0.0832 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126927259  -0.126927244  -0.126927254
Si       0.126927259   0.126927244   0.126927254


     kinetic energy (Ekin) =     0.00017827 Ry
     temperature           =    18.76399446 K 
     Ekin + Etot (const)   =   -15.54395182 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       21.6 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.08E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is       21.6 secs

     total energy              =     -15.54406231 Ry
     Harris-Foulkes estimate   =     -15.54406233 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.90E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       21.6 secs

     total energy              =     -15.54406232 Ry
     Harris-Foulkes estimate   =     -15.54406232 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       21.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2231   6.6022   6.6022   6.9210

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0856  -0.9644   3.5656   3.6403

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0856  -0.9644   3.5656   3.6403

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0856  -0.9644   3.5656   3.6403

     highest occupied level (ev):     6.9210

!    total energy              =     -15.54406232 Ry
     Harris-Foulkes estimate   =     -15.54406232 Ry
     estimated scf accuracy    <          1.1E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01336137    0.01336125    0.01336133
     atom    2 type  1   force =    -0.01336137   -0.01336125   -0.01336133

     Total force =     0.032728     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    87
                           time      =   0.0842 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126991584  -0.126991572  -0.126991579
Si       0.126991584   0.126991572   0.126991579


     kinetic energy (Ekin) =     0.00011067 Ry
     temperature           =    11.64879827 K 
     Ekin + Etot (const)   =   -15.54395165 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       22.0 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.52E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is       22.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2232   6.5988   6.5988   6.9281

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0877  -0.9626   3.5644   3.6416

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0877  -0.9626   3.5644   3.6416

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0877  -0.9626   3.5644   3.6416

     highest occupied level (ev):     6.9281

!    total energy              =     -15.54400898 Ry
     Harris-Foulkes estimate   =     -15.54400899 Ry
     estimated scf accuracy    <          6.6E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01378833    0.01378824    0.01378829
     atom    2 type  1   force =    -0.01378833   -0.01378824   -0.01378829

     Total force =     0.033774     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    88
                           time      =   0.0851 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127034744  -0.127034736  -0.127034740
Si       0.127034744   0.127034736   0.127034740


     kinetic energy (Ekin) =     0.00005747 Ry
     temperature           =     6.04907456 K 
     Ekin + Etot (const)   =   -15.54395151 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       22.5 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.18E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       22.5 secs

     total energy              =     -15.54397225 Ry
     Harris-Foulkes estimate   =     -15.54397227 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.87E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       22.5 secs

     total energy              =     -15.54397225 Ry
     Harris-Foulkes estimate   =     -15.54397226 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       22.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.5964   6.5964   6.9329

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0891  -0.9614   3.5635   3.6426

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0891  -0.9614   3.5635   3.6426

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0891  -0.9614   3.5635   3.6426

     highest occupied level (ev):     6.9329

!    total energy              =     -15.54397226 Ry
     Harris-Foulkes estimate   =     -15.54397226 Ry
     estimated scf accuracy    <          6.4E-13 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01407416    0.01407410    0.01407414
     atom    2 type  1   force =    -0.01407416   -0.01407410   -0.01407414

     Total force =     0.034474     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    89
                           time      =   0.0861 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127056301  -0.127056296  -0.127056299
Si       0.127056301   0.127056296   0.127056299


     kinetic energy (Ekin) =     0.00002084 Ry
     temperature           =     2.19307717 K 
     Ekin + Etot (const)   =   -15.54395142 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       22.9 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  7.50E-12,  avg # of iterations =  3.2

     total cpu time spent up to now is       22.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.5953   6.5953   6.9353

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0898  -0.9608   3.5631   3.6430

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0898  -0.9608   3.5631   3.6430

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0898  -0.9608   3.5631   3.6430

     highest occupied level (ev):     6.9353

!    total energy              =     -15.54395363 Ry
     Harris-Foulkes estimate   =     -15.54395363 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01421667    0.01421664    0.01421665
     atom    2 type  1   force =    -0.01421667   -0.01421664   -0.01421665

     Total force =     0.034824     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    90
                           time      =   0.0871 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127056036  -0.127056035  -0.127056035
Si       0.127056036   0.127056035   0.127056035


     kinetic energy (Ekin) =     0.00000226 Ry
     temperature           =     0.23743849 K 
     Ekin + Etot (const)   =   -15.54395137 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       23.4 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  3.26E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is       23.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.5953   6.5953   6.9353

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0897  -0.9609   3.5631   3.6430

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0897  -0.9609   3.5631   3.6430

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0897  -0.9609   3.5631   3.6430

     highest occupied level (ev):     6.9353

!    total energy              =     -15.54395386 Ry
     Harris-Foulkes estimate   =     -15.54395386 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01421493    0.01421493    0.01421492
     atom    2 type  1   force =    -0.01421493   -0.01421493   -0.01421492

     Total force =     0.034819     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    91
                           time      =   0.0880 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127033952  -0.127033955  -0.127033952
Si       0.127033952   0.127033955   0.127033952


     kinetic energy (Ekin) =     0.00000248 Ry
     temperature           =     0.26142345 K 
     Ekin + Etot (const)   =   -15.54395137 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       23.9 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.5

     total cpu time spent up to now is       23.9 secs

     total energy              =     -15.54391873 Ry
     Harris-Foulkes estimate   =     -15.54402168 Ry
     estimated scf accuracy    <       0.00015903 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.99E-06,  avg # of iterations =  2.2

     total cpu time spent up to now is       23.9 secs

     total energy              =     -15.54396227 Ry
     Harris-Foulkes estimate   =     -15.54399172 Ry
     estimated scf accuracy    <       0.00006114 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.64E-07,  avg # of iterations =  2.2

     total cpu time spent up to now is       23.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2233   6.5965   6.5965   6.9328

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0890  -0.9615   3.5636   3.6425

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0890  -0.9615   3.5636   3.6425

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0890  -0.9615   3.5636   3.6425

     highest occupied level (ev):     6.9328

!    total energy              =     -15.54397290 Ry
     Harris-Foulkes estimate   =     -15.54397290 Ry
     estimated scf accuracy    <          5.7E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01406902    0.01406902    0.01406901
     atom    2 type  1   force =    -0.01406902   -0.01406902   -0.01406901

     Total force =     0.034462     Total SCF correction =     0.000006

     Entering Dynamics:    iteration =    92
                           time      =   0.0890 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126990273  -0.126990280  -0.126990274
Si       0.126990273   0.126990280   0.126990274


     kinetic energy (Ekin) =     0.00002151 Ry
     temperature           =     2.26407072 K 
     Ekin + Etot (const)   =   -15.54395139 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       24.4 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  3.10E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is       24.4 secs

     total energy              =     -15.54401006 Ry
     Harris-Foulkes estimate   =     -15.54401010 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.66E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       24.4 secs

     total energy              =     -15.54401008 Ry
     Harris-Foulkes estimate   =     -15.54401009 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       24.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2232   6.5988   6.5988   6.9280

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0876  -0.9627   3.5644   3.6416

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0876  -0.9627   3.5644   3.6416

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0876  -0.9627   3.5644   3.6416

     highest occupied level (ev):     6.9280

!    total energy              =     -15.54401008 Ry
     Harris-Foulkes estimate   =     -15.54401008 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01377962    0.01377967    0.01377963
     atom    2 type  1   force =    -0.01377962   -0.01377967   -0.01377963

     Total force =     0.033753     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    93
                           time      =   0.0900 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126925443  -0.126925454  -0.126925446
Si       0.126925443   0.126925454   0.126925446


     kinetic energy (Ekin) =     0.00005856 Ry
     temperature           =     6.16420659 K 
     Ekin + Etot (const)   =   -15.54395152 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       25.2 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.35E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is       25.2 secs

     total energy              =     -15.54406378 Ry
     Harris-Foulkes estimate   =     -15.54406380 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.57E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       25.2 secs

     total energy              =     -15.54406379 Ry
     Harris-Foulkes estimate   =     -15.54406380 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       25.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2231   6.6023   6.6023   6.9208

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0855  -0.9645   3.5657   3.6402

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0855  -0.9645   3.5657   3.6402

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0855  -0.9645   3.5657   3.6402

     highest occupied level (ev):     6.9208

!    total energy              =     -15.54406379 Ry
     Harris-Foulkes estimate   =     -15.54406379 Ry
     estimated scf accuracy    <          2.7E-11 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01334931    0.01334939    0.01334933
     atom    2 type  1   force =    -0.01334931   -0.01334939   -0.01334933

     Total force =     0.032699     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    94
                           time      =   0.0910 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126840123  -0.126840137  -0.126840126
Si       0.126840123   0.126840137   0.126840126


     kinetic energy (Ekin) =     0.00011214 Ry
     temperature           =    11.80338034 K 
     Ekin + Etot (const)   =   -15.54395165 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       25.7 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  4.35E-14,  avg # of iterations =  4.8

     total cpu time spent up to now is       25.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2229   6.6069   6.6069   6.9113

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0828  -0.9669   3.5673   3.6384

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0828  -0.9669   3.5673   3.6384

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0828  -0.9669   3.5673   3.6384

     highest occupied level (ev):     6.9113

!    total energy              =     -15.54413188 Ry
     Harris-Foulkes estimate   =     -15.54413188 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01278108    0.01278118    0.01278111
     atom    2 type  1   force =    -0.01278108   -0.01278118   -0.01278111

     Total force =     0.031307     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    95
                           time      =   0.0919 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126735185  -0.126735202  -0.126735189
Si       0.126735185   0.126735202   0.126735189


     kinetic energy (Ekin) =     0.00018005 Ry
     temperature           =    18.95172309 K 
     Ekin + Etot (const)   =   -15.54395183 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       26.2 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  3.37E-13,  avg # of iterations =  3.5

     total cpu time spent up to now is       26.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2227   6.6126   6.6126   6.8996

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0794  -0.9698   3.5693   3.6362

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0794  -0.9698   3.5693   3.6362

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0794  -0.9698   3.5693   3.6362

     highest occupied level (ev):     6.8996

!    total energy              =     -15.54421155 Ry
     Harris-Foulkes estimate   =     -15.54421155 Ry
     estimated scf accuracy    <          2.1E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01207930    0.01207944    0.01207934
     atom    2 type  1   force =    -0.01207930   -0.01207944   -0.01207934

     Total force =     0.029588     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    96
                           time      =   0.0929 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126611705  -0.126611726  -0.126611710
Si       0.126611705   0.126611726   0.126611710


     kinetic energy (Ekin) =     0.00025952 Ry
     temperature           =    27.31636855 K 
     Ekin + Etot (const)   =   -15.54395204 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       26.7 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  8.11E-12,  avg # of iterations =  2.5

     total cpu time spent up to now is       26.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2225   6.6193   6.6193   6.8858

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0754  -0.9733   3.5717   3.6337

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0754  -0.9733   3.5717   3.6337

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0754  -0.9733   3.5717   3.6337

     highest occupied level (ev):     6.8858

!    total energy              =     -15.54429953 Ry
     Harris-Foulkes estimate   =     -15.54429953 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01124944    0.01124959    0.01124948
     atom    2 type  1   force =    -0.01124944   -0.01124959   -0.01124948

     Total force =     0.027556     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    97
                           time      =   0.0939 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126470958  -0.126470982  -0.126470965
Si       0.126470958   0.126470982   0.126470965


     kinetic energy (Ekin) =     0.00034726 Ry
     temperature           =    36.55244271 K 
     Ekin + Etot (const)   =   -15.54395226 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       27.2 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  9.16E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is       27.2 secs

     total energy              =     -15.54439214 Ry
     Harris-Foulkes estimate   =     -15.54439216 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.15E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       27.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2223   6.6269   6.6269   6.8702

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0709  -0.9774   3.5744   3.6307

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0709  -0.9774   3.5744   3.6307

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0709  -0.9774   3.5744   3.6307

     highest occupied level (ev):     6.8702

!    total energy              =     -15.54439215 Ry
     Harris-Foulkes estimate   =     -15.54439216 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01029797    0.01029814    0.01029802
     atom    2 type  1   force =    -0.01029797   -0.01029814   -0.01029802

     Total force =     0.025225     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    98
                           time      =   0.0948 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126314405  -0.126314431  -0.126314412
Si       0.126314405   0.126314431   0.126314412


     kinetic energy (Ekin) =     0.00043964 Ry
     temperature           =    46.27609586 K 
     Ekin + Etot (const)   =   -15.54395250 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       27.7 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.46E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       27.7 secs

     total energy              =     -15.54448552 Ry
     Harris-Foulkes estimate   =     -15.54448555 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.88E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       27.7 secs

     total energy              =     -15.54448554 Ry
     Harris-Foulkes estimate   =     -15.54448554 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.78E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       27.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2221   6.6354   6.6354   6.8528

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0658  -0.9820   3.5774   3.6275

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0658  -0.9819   3.5774   3.6275

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0658  -0.9819   3.5774   3.6275

     highest occupied level (ev):     6.8528

!    total energy              =     -15.54448554 Ry
     Harris-Foulkes estimate   =     -15.54448554 Ry
     estimated scf accuracy    <          1.0E-12 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00923286    0.00923305    0.00923291
     atom    2 type  1   force =    -0.00923286   -0.00923305   -0.00923291

     Total force =     0.022616     Total SCF correction =     0.000000

     Entering Dynamics:    iteration =    99
                           time      =   0.0958 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126143679  -0.126143708  -0.126143687
Si       0.126143679   0.126143708   0.126143687


     kinetic energy (Ekin) =     0.00053278 Ry
     temperature           =    56.07942647 K 
     Ekin + Etot (const)   =   -15.54395276 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     second order charge density extrapolation

     total cpu time spent up to now is       28.3 secs

     per-process dynamical memory:     3.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.03E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is       28.3 secs

     total energy              =     -15.54457572 Ry
     Harris-Foulkes estimate   =     -15.54457573 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.28E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is       28.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   113 PWs)   bands (ev):

    -5.2219   6.6447   6.6447   6.8339

          k = 1.0000 0.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0602  -0.9870   3.5807   3.6241

          k = 0.0000 1.0000 0.0000 (   108 PWs)   bands (ev):

    -1.0602  -0.9870   3.5807   3.6241

          k = 0.0000 0.0000 1.0000 (   108 PWs)   bands (ev):

    -1.0602  -0.9870   3.5807   3.6241

     highest occupied level (ev):     6.8339

!    total energy              =     -15.54457572 Ry
     Harris-Foulkes estimate   =     -15.54457573 Ry
     estimated scf accuracy    <          6.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00806303    0.00806324    0.00806309
     atom    2 type  1   force =    -0.00806303   -0.00806324   -0.00806309

     Total force =     0.019751     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =   100
                           time      =   0.0968 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125960577  -0.125960608  -0.125960586
Si       0.125960577   0.125960608   0.125960586


     kinetic energy (Ekin) =     0.00062272 Ry
     temperature           =    65.54669243 K 
     Ekin + Etot (const)   =   -15.54395300 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     The maximum number of steps has been reached.

     End of molecular dynamics calculation

     diffusion coefficients :
     atom     1   D =       0.00000013 cm^2/s
     atom     2   D =       0.00000013 cm^2/s

     < D > =       0.00000013 cm^2/s

     Writing output data file pwscf.save

     init_run     :      0.01s CPU      0.01s WALL (       1 calls)
     electrons    :      1.01s CPU      1.38s WALL (     100 calls)
     update_pot   :      0.42s CPU      0.53s WALL (      99 calls)
     forces       :      0.08s CPU      0.12s WALL (     100 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.82s CPU      0.96s WALL (     304 calls)
     sum_band     :      0.08s CPU      0.12s WALL (     304 calls)
     v_of_rho     :      0.04s CPU      0.06s WALL (     306 calls)
     mix_rho      :      0.00s CPU      0.01s WALL (     304 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.04s WALL (    2836 calls)
     cegterg      :      0.74s CPU      0.87s WALL (    1216 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.43s CPU      0.54s WALL (    3754 calls)
     g_psi        :      0.00s CPU      0.00s WALL (    2534 calls)
     cdiaghg      :      0.21s CPU      0.19s WALL (    2962 calls)

     Called by h_psi:
     h_psi:pot    :      0.43s CPU      0.53s WALL (    3754 calls)
     h_psi:calbec :      0.04s CPU      0.05s WALL (    3754 calls)
     vloc_psi     :      0.36s CPU      0.45s WALL (    3754 calls)
     add_vuspsi   :      0.01s CPU      0.02s WALL (    3754 calls)

     General routines
     calbec       :      0.04s CPU      0.08s WALL (    5746 calls)
     fft          :      0.02s CPU      0.04s WALL (    1619 calls)
     fftw         :      0.34s CPU      0.45s WALL (   32370 calls)
     davcio       :      0.02s CPU      0.03s WALL (    6780 calls)

     Parallel routines
     fft_scatter  :      0.17s CPU      0.23s WALL (   33989 calls)

     PWSCF        :    27.18s CPU        28.81s WALL


   This run was terminated on:  14:49:34   6Dec2016            

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