
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 14:47:51 

     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      7                  216      216      27
     Max          31      31      8                  218      218      29
     Sum         121     121     31                  869      869     113



     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=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     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              =     -14.43208774 Ry
     Harris-Foulkes estimate   =     -14.55437419 Ry
     estimated scf accuracy    <       0.32495684 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.06E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44688265 Ry
     Harris-Foulkes estimate   =     -14.44915328 Ry
     estimated scf accuracy    <       0.01102811 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44791641 Ry
     Harris-Foulkes estimate   =     -14.44788576 Ry
     estimated scf accuracy    <       0.00021323 Ry

     iteration #  4     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.67E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793496 Ry
     Harris-Foulkes estimate   =     -14.44793490 Ry
     estimated scf accuracy    <       0.00000250 Ry

     iteration #  5     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.13E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793723 Ry
     Harris-Foulkes estimate   =     -14.44793758 Ry
     estimated scf accuracy    <       0.00000135 Ry

     iteration #  6     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793723 Ry
     Harris-Foulkes estimate   =     -14.44793729 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  7     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.18E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793734 Ry
     Harris-Foulkes estimate   =     -14.44793738 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  8     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.56E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793729 Ry
     Harris-Foulkes estimate   =     -14.44793734 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  9     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793732 Ry
     Harris-Foulkes estimate   =     -14.44793739 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration # 10     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793733 Ry
     Harris-Foulkes estimate   =     -14.44793734 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 11     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.87E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.0 secs

     End of self-consistent calculation

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

    -4.7639   7.1610   7.5134   7.5134

     highest occupied level (ev):     7.5134

!    total energy              =     -14.44793733 Ry
     Harris-Foulkes estimate   =     -14.44793734 Ry
     estimated scf accuracy    <          5.8E-09 Ry

     convergence has been achieved in  11 iterations

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

     atom    1 type  1   force =    -0.02329804   -0.02329807   -0.02329797
     atom    2 type  1   force =     0.02329804    0.02329807    0.02329797

     Total force =     0.057068     Total SCF correction =     0.000003

     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      -0.123017881  -0.123017881  -0.123017881
Si       0.123017881   0.123017881   0.123017881


     kinetic energy (Ekin) =     0.00000000 Ry
     temperature           =     0.00000000 K 
     Ekin + Etot (const)   =   -14.44793733 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.54E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.44796266 Ry
     Harris-Foulkes estimate   =     -14.44796267 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 =  3.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.44796266 Ry
     Harris-Foulkes estimate   =     -14.44796267 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-10,  avg # of iterations =  3.0

     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):

    -4.7639   7.1631   7.5123   7.5123

     highest occupied level (ev):     7.5123

!    total energy              =     -14.44796266 Ry
     Harris-Foulkes estimate   =     -14.44796266 Ry
     estimated scf accuracy    <          5.1E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02308289   -0.02308256   -0.02308284
     atom    2 type  1   force =     0.02308289    0.02308256    0.02308284

     Total force =     0.056541     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.123071192  -0.123071192  -0.123071192
Si       0.123071192   0.123071192   0.123071192


     kinetic energy (Ekin) =     0.00002521 Ry
     temperature           =     2.65358823 K 
     Ekin + Etot (const)   =   -14.44793745 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  5.85E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.44803679 Ry
     Harris-Foulkes estimate   =     -14.44803679 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.65E-10,  avg # of iterations =  2.0

     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):

    -4.7637   7.1693   7.5091   7.5091

     highest occupied level (ev):     7.5091

!    total energy              =     -14.44803679 Ry
     Harris-Foulkes estimate   =     -14.44803679 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02244268   -0.02244229   -0.02244267
     atom    2 type  1   force =     0.02244268    0.02244229    0.02244267

     Total force =     0.054973     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123158952  -0.123158950  -0.123158951
Si       0.123158952   0.123158950   0.123158951


     kinetic energy (Ekin) =     0.00009899 Ry
     temperature           =    10.41947702 K 
     Ekin + Etot (const)   =   -14.44793780 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.69E-11,  avg # of iterations =  4.0

     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):

    -4.7635   7.1795   7.5039   7.5039

     highest occupied level (ev):     7.5039

!    total energy              =     -14.44815429 Ry
     Harris-Foulkes estimate   =     -14.44815430 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 =    -0.02139716   -0.02139703   -0.02139640
     atom    2 type  1   force =     0.02139716    0.02139703    0.02139640

     Total force =     0.052411     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.123279555  -0.123279552  -0.123279553
Si       0.123279555   0.123279552   0.123279553


     kinetic energy (Ekin) =     0.00021595 Ry
     temperature           =    22.73045809 K 
     Ekin + Etot (const)   =   -14.44793835 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  3.61E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44830661 Ry
     Harris-Foulkes estimate   =     -14.44830663 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.85E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44830662 Ry
     Harris-Foulkes estimate   =     -14.44830663 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.85E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

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

    -4.7632   7.1935   7.4967   7.4967

     highest occupied level (ev):     7.4967

!    total energy              =     -14.44830662 Ry
     Harris-Foulkes estimate   =     -14.44830662 Ry
     estimated scf accuracy    <          4.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01996066   -0.01996099   -0.01996094
     atom    2 type  1   force =     0.01996066    0.01996099    0.01996094

     Total force =     0.048894     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.123430797  -0.123430793  -0.123430794
Si       0.123430797   0.123430793   0.123430794


     kinetic energy (Ekin) =     0.00036758 Ry
     temperature           =    38.69102497 K 
     Ekin + Etot (const)   =   -14.44793904 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  2.36E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44848272 Ry
     Harris-Foulkes estimate   =     -14.44848273 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.98E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44848272 Ry
     Harris-Foulkes estimate   =     -14.44848273 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-10,  avg # of iterations =  2.0

     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):

    -4.7629   7.2111   7.4877   7.4877

     highest occupied level (ev):     7.4877

!    total energy              =     -14.44848272 Ry
     Harris-Foulkes estimate   =     -14.44848272 Ry
     estimated scf accuracy    <          9.1E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01816665   -0.01816666   -0.01816668
     atom    2 type  1   force =     0.01816665    0.01816666    0.01816668

     Total force =     0.044499     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.123609923  -0.123609919  -0.123609920
Si       0.123609923   0.123609919   0.123609920


     kinetic energy (Ekin) =     0.00054289 Ry
     temperature           =    57.14338184 K 
     Ekin + Etot (const)   =   -14.44793983 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  5.40E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44866990 Ry
     Harris-Foulkes estimate   =     -14.44866991 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 =  3.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44866990 Ry
     Harris-Foulkes estimate   =     -14.44866991 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-10,  avg # of iterations =  2.0

     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):

    -4.7625   7.2320   7.4771   7.4771

     highest occupied level (ev):     7.4771

!    total energy              =     -14.44866990 Ry
     Harris-Foulkes estimate   =     -14.44866990 Ry
     estimated scf accuracy    <          9.2E-11 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01605178   -0.01605176   -0.01605173
     atom    2 type  1   force =     0.01605178    0.01605176    0.01605173

     Total force =     0.039319     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123813688  -0.123813683  -0.123813684
Si       0.123813688   0.123813683   0.123813684


     kinetic energy (Ekin) =     0.00072923 Ry
     temperature           =    76.75760769 K 
     Ekin + Etot (const)   =   -14.44794067 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  4.13E-12,  avg # of iterations =  5.0

     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):

    -4.7622   7.2558   7.4650   7.4650

     highest occupied level (ev):     7.4650

!    total energy              =     -14.44885478 Ry
     Harris-Foulkes estimate   =     -14.44885478 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01365912   -0.01365928   -0.01365929
     atom    2 type  1   force =     0.01365912    0.01365928    0.01365929

     Total force =     0.033458     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.124038419  -0.124038413  -0.124038414
Si       0.124038419   0.124038413   0.124038414


     kinetic energy (Ekin) =     0.00091329 Ry
     temperature           =    96.13115730 K 
     Ekin + Etot (const)   =   -14.44794149 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  7.95E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44902424 Ry
     Harris-Foulkes estimate   =     -14.44902426 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.25E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44902425 Ry
     Harris-Foulkes estimate   =     -14.44902426 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.37E-10,  avg # of iterations =  3.0

     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):

    -4.7618   7.2821   7.4516   7.4516

     highest occupied level (ev):     7.4516

!    total energy              =     -14.44902425 Ry
     Harris-Foulkes estimate   =     -14.44902425 Ry
     estimated scf accuracy    <          3.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01103625   -0.01103627   -0.01103627
     atom    2 type  1   force =     0.01103625    0.01103627    0.01103627

     Total force =     0.027033     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.124280090  -0.124280084  -0.124280084
Si       0.124280090   0.124280084   0.124280084


     kinetic energy (Ekin) =     0.00108202 Ry
     temperature           =   113.89166546 K 
     Ekin + Etot (const)   =   -14.44794223 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  8.32E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44916645 Ry
     Harris-Foulkes estimate   =     -14.44916646 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44916645 Ry
     Harris-Foulkes estimate   =     -14.44916646 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 =  2.0

     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):

    -4.7616   7.3104   7.4373   7.4373

     highest occupied level (ev):     7.4373

!    total energy              =     -14.44916646 Ry
     Harris-Foulkes estimate   =     -14.44916646 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 =    -0.00823432   -0.00823446   -0.00823439
     atom    2 type  1   force =     0.00823432    0.00823446    0.00823439

     Total force =     0.020170     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.124534400  -0.124534393  -0.124534394
Si       0.124534400   0.124534393   0.124534394


     kinetic energy (Ekin) =     0.00122362 Ry
     temperature           =   128.79587354 K 
     Ekin + Etot (const)   =   -14.44794284 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  6.15E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

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

    -4.7614   7.3402   7.4223   7.4223

     highest occupied level (ev):     7.4223

!    total energy              =     -14.44927160 Ry
     Harris-Foulkes estimate   =     -14.44927160 Ry
     estimated scf accuracy    <          9.5E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00530648   -0.00530662   -0.00530671
     atom    2 type  1   force =     0.00530648    0.00530662    0.00530671

     Total force =     0.012998     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.124796855  -0.124796849  -0.124796849
Si       0.124796855   0.124796849   0.124796849


     kinetic energy (Ekin) =     0.00132832 Ry
     temperature           =   139.81674561 K 
     Ekin + Etot (const)   =   -14.44794327 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  5.45E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44933258 Ry
     Harris-Foulkes estimate   =     -14.44933259 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44933258 Ry
     Harris-Foulkes estimate   =     -14.44933259 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

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

    -4.7613   7.3710   7.4068   7.4068

     highest occupied level (ev):     7.4068

!    total energy              =     -14.44933259 Ry
     Harris-Foulkes estimate   =     -14.44933259 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00230629   -0.00230649   -0.00230640
     atom    2 type  1   force =     0.00230629    0.00230649    0.00230640

     Total force =     0.005649     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.125062851  -0.125062844  -0.125062844
Si       0.125062851   0.125062844   0.125062844


     kinetic energy (Ekin) =     0.00138907 Ry
     temperature           =   146.21153904 K 
     Ekin + Etot (const)   =   -14.44794351 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.32E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

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

    -4.7612   7.3912   7.3912   7.4023

     highest occupied level (ev):     7.4023

!    total energy              =     -14.44934551 Ry
     Harris-Foulkes estimate   =     -14.44934551 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 =     0.00071154    0.00071150    0.00071179
     atom    2 type  1   force =    -0.00071154   -0.00071150   -0.00071179

     Total force =     0.001743     Total SCF correction =     0.000019

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


ATOMIC_POSITIONS (alat)
Si      -0.125327754  -0.125327748  -0.125327747
Si       0.125327754   0.125327748   0.125327747


     kinetic energy (Ekin) =     0.00140197 Ry
     temperature           =   147.56924453 K 
     Ekin + Etot (const)   =   -14.44794354 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        1.0 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 =  1.75E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44930982 Ry
     Harris-Foulkes estimate   =     -14.44930983 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 =  3.0

     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):

    -4.7613   7.3756   7.3756   7.4335

     highest occupied level (ev):     7.4335

!    total energy              =     -14.44930982 Ry
     Harris-Foulkes estimate   =     -14.44930982 Ry
     estimated scf accuracy    <          8.9E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00369588    0.00369589    0.00369585
     atom    2 type  1   force =    -0.00369588   -0.00369589   -0.00369585

     Total force =     0.009053     Total SCF correction =     0.000034

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


ATOMIC_POSITIONS (alat)
Si      -0.125586984  -0.125586978  -0.125586977
Si       0.125586984   0.125586978   0.125586977


     kinetic energy (Ekin) =     0.00136647 Ry
     temperature           =   143.83226061 K 
     Ekin + Etot (const)   =   -14.44794335 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 =  4.22E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44922830 Ry
     Harris-Foulkes estimate   =     -14.44922834 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.65E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44922831 Ry
     Harris-Foulkes estimate   =     -14.44922834 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.65E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

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

    -4.7615   7.3604   7.3604   7.4641

     highest occupied level (ev):     7.4641

!    total energy              =     -14.44922832 Ry
     Harris-Foulkes estimate   =     -14.44922832 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00659524    0.00659503    0.00659501
     atom    2 type  1   force =    -0.00659524   -0.00659503   -0.00659501

     Total force =     0.016155     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.125836091  -0.125836086  -0.125836084
Si       0.125836091   0.125836086   0.125836084


     kinetic energy (Ekin) =     0.00128535 Ry
     temperature           =   135.29342138 K 
     Ekin + Etot (const)   =   -14.44794297 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 =  1.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -14.44910689 Ry
     Harris-Foulkes estimate   =     -14.44910691 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.24E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -14.44910690 Ry
     Harris-Foulkes estimate   =     -14.44910690 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.60E-10,  avg # of iterations =  3.0

     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):

    -4.7617   7.3458   7.3458   7.4935

     highest occupied level (ev):     7.4935

!    total energy              =     -14.44910690 Ry
     Harris-Foulkes estimate   =     -14.44910690 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00936219    0.00936209    0.00936218
     atom    2 type  1   force =    -0.00936219   -0.00936209   -0.00936218

     Total force =     0.022933     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.126070827  -0.126070823  -0.126070820
Si       0.126070827   0.126070823   0.126070820


     kinetic energy (Ekin) =     0.00116447 Ry
     temperature           =   122.56970608 K 
     Ekin + Etot (const)   =   -14.44794243 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 =  6.77E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44895407 Ry
     Harris-Foulkes estimate   =     -14.44895408 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 =  3.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44895407 Ry
     Harris-Foulkes estimate   =     -14.44895408 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-10,  avg # of iterations =  3.0

     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):

    -4.7620   7.3321   7.3321   7.5213

     highest occupied level (ev):     7.5213

!    total energy              =     -14.44895408 Ry
     Harris-Foulkes estimate   =     -14.44895408 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01195273    0.01195267    0.01195262
     atom    2 type  1   force =    -0.01195273   -0.01195267   -0.01195262

     Total force =     0.029278     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.126287217  -0.126287213  -0.126287210
Si       0.126287217   0.126287213   0.126287210


     kinetic energy (Ekin) =     0.00101231 Ry
     temperature           =   106.55405008 K 
     Ekin + Etot (const)   =   -14.44794177 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 =  2.18E-12,  avg # of iterations =  3.0

     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):

    -4.7623   7.3195   7.3195   7.5469

     highest occupied level (ev):     7.5469

!    total energy              =     -14.44878040 Ry
     Harris-Foulkes estimate   =     -14.44878040 Ry
     estimated scf accuracy    <          7.6E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01432620    0.01432614    0.01432597
     atom    2 type  1   force =    -0.01432620   -0.01432614   -0.01432597

     Total force =     0.035092     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.126481617  -0.126481614  -0.126481611
Si       0.126481617   0.126481614   0.126481611


     kinetic energy (Ekin) =     0.00083938 Ry
     temperature           =    88.35135654 K 
     Ekin + Etot (const)   =   -14.44794102 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 =  5.04E-11,  avg # of iterations =  2.0

     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):

    -4.7626   7.3082   7.3082   7.5700

     highest occupied level (ev):     7.5700

!    total energy              =     -14.44859768 Ry
     Harris-Foulkes estimate   =     -14.44859769 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01644721    0.01644634    0.01644653
     atom    2 type  1   force =    -0.01644721   -0.01644634   -0.01644653

     Total force =     0.040286     Total SCF correction =     0.000031

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


ATOMIC_POSITIONS (alat)
Si      -0.126650771  -0.126650771  -0.126650766
Si       0.126650771   0.126650771   0.126650766


     kinetic energy (Ekin) =     0.00065744 Ry
     temperature           =    69.20142696 K 
     Ekin + Etot (const)   =   -14.44794024 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        1.6 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  2.28E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44841824 Ry
     Harris-Foulkes estimate   =     -14.44841827 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.87E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44841825 Ry
     Harris-Foulkes estimate   =     -14.44841827 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.66E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

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

    -4.7629   7.2984   7.2984   7.5901

     highest occupied level (ev):     7.5901

!    total energy              =     -14.44841826 Ry
     Harris-Foulkes estimate   =     -14.44841826 Ry
     estimated scf accuracy    <          2.6E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01828370    0.01828364    0.01828361
     atom    2 type  1   force =    -0.01828370   -0.01828364   -0.01828361

     Total force =     0.044786     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.126791861  -0.126791863  -0.126791858
Si       0.126791861   0.126791863   0.126791858


     kinetic energy (Ekin) =     0.00047877 Ry
     temperature           =    50.39497944 K 
     Ekin + Etot (const)   =   -14.44793948 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.55E-11,  avg # of iterations =  4.0

     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):

    -4.7633   7.2902   7.2902   7.6069

     highest occupied level (ev):     7.6069

!    total energy              =     -14.44825411 Ry
     Harris-Foulkes estimate   =     -14.44825412 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01980887    0.01980921    0.01980915
     atom    2 type  1   force =    -0.01980887   -0.01980921   -0.01980915

     Total force =     0.048522     Total SCF correction =     0.000029

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


ATOMIC_POSITIONS (alat)
Si      -0.126902545  -0.126902549  -0.126902544
Si       0.126902545   0.126902549   0.126902544


     kinetic energy (Ekin) =     0.00031532 Ry
     temperature           =    33.18971383 K 
     Ekin + Etot (const)   =   -14.44793880 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  9.23E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44811615 Ry
     Harris-Foulkes estimate   =     -14.44811617 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.21E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44811615 Ry
     Harris-Foulkes estimate   =     -14.44811616 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-10,  avg # of iterations =  2.0

     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):

    -4.7635   7.2838   7.2838   7.6201

     highest occupied level (ev):     7.6201

!    total energy              =     -14.44811616 Ry
     Harris-Foulkes estimate   =     -14.44811616 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02100218    0.02100223    0.02100216
     atom    2 type  1   force =    -0.02100218   -0.02100223   -0.02100216

     Total force =     0.051445     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.126980992  -0.126980998  -0.126980992
Si       0.126980992   0.126980998   0.126980992


     kinetic energy (Ekin) =     0.00017793 Ry
     temperature           =    18.72881745 K 
     Ekin + Etot (const)   =   -14.44793823 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        2.0 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 =  7.27E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -4.7637   7.2792   7.2792   7.6294

     highest occupied level (ev):     7.6294

!    total energy              =     -14.44801350 Ry
     Harris-Foulkes estimate   =     -14.44801350 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.02184548    0.02184560    0.02184553
     atom    2 type  1   force =    -0.02184548   -0.02184560   -0.02184553

     Total force =     0.053510     Total SCF correction =     0.000023

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


ATOMIC_POSITIONS (alat)
Si      -0.127025908  -0.127025915  -0.127025909
Si       0.127025908   0.127025915   0.127025909


     kinetic energy (Ekin) =     0.00007570 Ry
     temperature           =     7.96811336 K 
     Ekin + Etot (const)   =   -14.44793780 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  3.81E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44795290 Ry
     Harris-Foulkes estimate   =     -14.44795291 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 =  3.0

     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):

    -4.7638   7.2766   7.2766   7.6348

     highest occupied level (ev):     7.6348

!    total energy              =     -14.44795290 Ry
     Harris-Foulkes estimate   =     -14.44795291 Ry
     estimated scf accuracy    <          8.4E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02232770    0.02232767    0.02232751
     atom    2 type  1   force =    -0.02232770   -0.02232767   -0.02232751

     Total force =     0.054691     Total SCF correction =     0.000034

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


ATOMIC_POSITIONS (alat)
Si      -0.127036552  -0.127036561  -0.127036554
Si       0.127036552   0.127036561   0.127036554


     kinetic energy (Ekin) =     0.00001536 Ry
     temperature           =     1.61629749 K 
     Ekin + Etot (const)   =   -14.44793755 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        2.3 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 =  1.29E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -14.44793834 Ry
     Harris-Foulkes estimate   =     -14.44793836 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -14.44793835 Ry
     Harris-Foulkes estimate   =     -14.44793836 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

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

    -4.7638   7.2760   7.2760   7.6360

     highest occupied level (ev):     7.6360

!    total energy              =     -14.44793835 Ry
     Harris-Foulkes estimate   =     -14.44793835 Ry
     estimated scf accuracy    <          3.4E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02244181    0.02244190    0.02244182
     atom    2 type  1   force =    -0.02244181   -0.02244190   -0.02244182

     Total force =     0.054971     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.127012749  -0.127012759  -0.127012753
Si       0.127012749   0.127012759   0.127012753


     kinetic energy (Ekin) =     0.00000086 Ry
     temperature           =     0.09063369 K 
     Ekin + Etot (const)   =   -14.44793749 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  4.99E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -14.44797076 Ry
     Harris-Foulkes estimate   =     -14.44797082 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -14.44797078 Ry
     Harris-Foulkes estimate   =     -14.44797082 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

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

    -4.7638   7.2774   7.2774   7.6332

     highest occupied level (ev):     7.6332

!    total energy              =     -14.44797079 Ry
     Harris-Foulkes estimate   =     -14.44797079 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02218636    0.02218647    0.02218648
     atom    2 type  1   force =    -0.02218636   -0.02218647   -0.02218648

     Total force =     0.054345     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.126954891  -0.126954903  -0.126954897
Si       0.126954891   0.126954903   0.126954897


     kinetic energy (Ekin) =     0.00003317 Ry
     temperature           =     3.49124175 K 
     Ekin + Etot (const)   =   -14.44793762 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        2.6 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 =  4.93E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -14.44804798 Ry
     Harris-Foulkes estimate   =     -14.44804816 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.85E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -14.44804803 Ry
     Harris-Foulkes estimate   =     -14.44804820 Ry
     estimated scf accuracy    <       0.00000049 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.85E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.6 secs

     End of self-consistent calculation

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

    -4.7636   7.2807   7.2807   7.6263

     highest occupied level (ev):     7.6263

!    total energy              =     -14.44804809 Ry
     Harris-Foulkes estimate   =     -14.44804810 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02156530    0.02156553    0.02156536
     atom    2 type  1   force =    -0.02156530   -0.02156553   -0.02156536

     Total force =     0.052824     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.126863932  -0.126863944  -0.126863939
Si       0.126863932   0.126863944   0.126863939


     kinetic energy (Ekin) =     0.00011016 Ry
     temperature           =    11.59495220 K 
     Ekin + Etot (const)   =   -14.44793794 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  2.50E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -14.44816513 Ry
     Harris-Foulkes estimate   =     -14.44816524 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.51E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -14.44816517 Ry
     Harris-Foulkes estimate   =     -14.44816523 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

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

    -4.7634   7.2860   7.2860   7.6155

     highest occupied level (ev):     7.6155

!    total energy              =     -14.44816519 Ry
     Harris-Foulkes estimate   =     -14.44816519 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02058639    0.02058655    0.02058627
     atom    2 type  1   force =    -0.02058639   -0.02058655   -0.02058627

     Total force =     0.050426     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.126741374  -0.126741387  -0.126741382
Si       0.126741374   0.126741387   0.126741382


     kinetic energy (Ekin) =     0.00022677 Ry
     temperature           =    23.86898534 K 
     Ekin + Etot (const)   =   -14.44793842 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 =  3.82E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.9 secs

     total energy              =     -14.44831434 Ry
     Harris-Foulkes estimate   =     -14.44831436 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.10E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.9 secs

     total energy              =     -14.44831435 Ry
     Harris-Foulkes estimate   =     -14.44831436 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.90E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.9 secs

     End of self-consistent calculation

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

    -4.7631   7.2931   7.2931   7.6009

     highest occupied level (ev):     7.6009

!    total energy              =     -14.44831435 Ry
     Harris-Foulkes estimate   =     -14.44831435 Ry
     estimated scf accuracy    <          4.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01926419    0.01926417    0.01926418
     atom    2 type  1   force =    -0.01926419   -0.01926417   -0.01926418

     Total force =     0.047187     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.126589246  -0.126589260  -0.126589256
Si       0.126589246   0.126589260   0.126589256


     kinetic energy (Ekin) =     0.00037531 Ry
     temperature           =    39.50398620 K 
     Ekin + Etot (const)   =   -14.44793905 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.66E-11,  avg # of iterations =  5.0

     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):

    -4.7628   7.3019   7.3020   7.5828

     highest occupied level (ev):     7.5828

!    total energy              =     -14.44848570 Ry
     Harris-Foulkes estimate   =     -14.44848571 Ry
     estimated scf accuracy    <          8.1E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01761690    0.01761662    0.01761667
     atom    2 type  1   force =    -0.01761690   -0.01761662   -0.01761667

     Total force =     0.043152     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.126410077  -0.126410092  -0.126410089
Si       0.126410077   0.126410092   0.126410089


     kinetic energy (Ekin) =     0.00054594 Ry
     temperature           =    57.46472442 K 
     Ekin + Etot (const)   =   -14.44793976 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  7.45E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.2 secs

     total energy              =     -14.44866782 Ry
     Harris-Foulkes estimate   =     -14.44866786 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.88E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.2 secs

     total energy              =     -14.44866783 Ry
     Harris-Foulkes estimate   =     -14.44866785 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.92E-10,  avg # of iterations =  3.0

     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):

    -4.7625   7.3124   7.3124   7.5615

     highest occupied level (ev):     7.5615

!    total energy              =     -14.44866784 Ry
     Harris-Foulkes estimate   =     -14.44866784 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01566807    0.01566816    0.01566815
     atom    2 type  1   force =    -0.01566807   -0.01566816   -0.01566815

     Total force =     0.038379     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.126206859  -0.126206875  -0.126206872
Si       0.126206859   0.126206875   0.126206872


     kinetic energy (Ekin) =     0.00072731 Ry
     temperature           =    76.55511839 K 
     Ekin + Etot (const)   =   -14.44794053 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        3.3 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 =  1.10E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        3.4 secs

     total energy              =     -14.44884853 Ry
     Harris-Foulkes estimate   =     -14.44884855 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.29E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.4 secs

     total energy              =     -14.44884854 Ry
     Harris-Foulkes estimate   =     -14.44884855 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.23E-10,  avg # of iterations =  3.0

     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):

    -4.7622   7.3242   7.3242   7.5374

     highest occupied level (ev):     7.5374

!    total energy              =     -14.44884854 Ry
     Harris-Foulkes estimate   =     -14.44884854 Ry
     estimated scf accuracy    <          5.8E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01344646    0.01344662    0.01344660
     atom    2 type  1   force =    -0.01344646   -0.01344662   -0.01344660

     Total force =     0.032937     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.125983001  -0.125983018  -0.125983016
Si       0.125983001   0.125983018   0.125983016


     kinetic energy (Ekin) =     0.00090724 Ry
     temperature           =    95.49477334 K 
     Ekin + Etot (const)   =   -14.44794130 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        3.5 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 =  1.93E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        3.5 secs

     End of self-consistent calculation

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

    -4.7619   7.3372   7.3372   7.5109

     highest occupied level (ev):     7.5109

!    total energy              =     -14.44901559 Ry
     Harris-Foulkes estimate   =     -14.44901559 Ry
     estimated scf accuracy    <          7.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01098518    0.01098532    0.01098529
     atom    2 type  1   force =    -0.01098518   -0.01098532   -0.01098529

     Total force =     0.026908     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.125742282  -0.125742299  -0.125742298
Si       0.125742282   0.125742299   0.125742298


     kinetic energy (Ekin) =     0.00107357 Ry
     temperature           =   113.00191594 K 
     Ekin + Etot (const)   =   -14.44794202 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.20E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.7 secs

     total energy              =     -14.44915752 Ry
     Harris-Foulkes estimate   =     -14.44915759 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.7 secs

     total energy              =     -14.44915753 Ry
     Harris-Foulkes estimate   =     -14.44915759 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  3.0

     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):

    -4.7616   7.3513   7.3513   7.4824

     highest occupied level (ev):     7.4824

!    total energy              =     -14.44915756 Ry
     Harris-Foulkes estimate   =     -14.44915756 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00832280    0.00832266    0.00832235
     atom    2 type  1   force =    -0.00832280   -0.00832266   -0.00832235

     Total force =     0.020386     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.125488788  -0.125488806  -0.125488806
Si       0.125488788   0.125488806   0.125488806


     kinetic energy (Ekin) =     0.00121491 Ry
     temperature           =   127.87913579 K 
     Ekin + Etot (const)   =   -14.44794265 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.82E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        3.9 secs

     total energy              =     -14.44926456 Ry
     Harris-Foulkes estimate   =     -14.44926460 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.99E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.9 secs

     total energy              =     -14.44926457 Ry
     Harris-Foulkes estimate   =     -14.44926461 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.99E-10,  avg # of iterations =  3.0

     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):

    -4.7614   7.3662   7.3662   7.4525

     highest occupied level (ev):     7.4525

!    total energy              =     -14.44926459 Ry
     Harris-Foulkes estimate   =     -14.44926459 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00549950    0.00549959    0.00549957
     atom    2 type  1   force =    -0.00549950   -0.00549959   -0.00549957

     Total force =     0.013471     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.125226852  -0.125226871  -0.125226872
Si       0.125226852   0.125226871   0.125226872


     kinetic energy (Ekin) =     0.00132146 Ry
     temperature           =   139.09434964 K 
     Ekin + Etot (const)   =   -14.44794313 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  6.00E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        4.1 secs

     total energy              =     -14.44932909 Ry
     Harris-Foulkes estimate   =     -14.44932911 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.1 secs

     total energy              =     -14.44932910 Ry
     Harris-Foulkes estimate   =     -14.44932911 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-10,  avg # of iterations =  2.0

     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):

    -4.7613   7.3815   7.3815   7.4216

     highest occupied level (ev):     7.4216

!    total energy              =     -14.44932910 Ry
     Harris-Foulkes estimate   =     -14.44932910 Ry
     estimated scf accuracy    <          7.4E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00256183    0.00256212    0.00256217
     atom    2 type  1   force =    -0.00256183   -0.00256212   -0.00256217

     Total force =     0.006276     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.124960984  -0.124961003  -0.124961005
Si       0.124960984   0.124961003   0.124961005


     kinetic energy (Ekin) =     0.00138567 Ry
     temperature           =   145.85309702 K 
     Ekin + Etot (const)   =   -14.44794343 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        4.2 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 =  3.93E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        4.2 secs

     total energy              =     -14.44934635 Ry
     Harris-Foulkes estimate   =     -14.44934636 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.2 secs

     total energy              =     -14.44934635 Ry
     Harris-Foulkes estimate   =     -14.44934636 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  3.0

     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):

    -4.7612   7.3903   7.3972   7.3972

     highest occupied level (ev):     7.3972

!    total energy              =     -14.44934635 Ry
     Harris-Foulkes estimate   =     -14.44934635 Ry
     estimated scf accuracy    <          1.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00044129   -0.00044120   -0.00044115
     atom    2 type  1   force =     0.00044129    0.00044120    0.00044115

     Total force =     0.001081     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.124695793  -0.124695812  -0.124695815
Si       0.124695793   0.124695812   0.124695815


     kinetic energy (Ekin) =     0.00140282 Ry
     temperature           =   147.65781067 K 
     Ekin + Etot (const)   =   -14.44794354 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        4.4 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 =  5.92E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is        4.4 secs

     End of self-consistent calculation

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

    -4.7613   7.3591   7.4128   7.4128

     highest occupied level (ev):     7.4128

!    total energy              =     -14.44931480 Ry
     Harris-Foulkes estimate   =     -14.44931480 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00345932   -0.00345916   -0.00345901
     atom    2 type  1   force =     0.00345932    0.00345916    0.00345901

     Total force =     0.008473     Total SCF correction =     0.000020

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


ATOMIC_POSITIONS (alat)
Si      -0.124435912  -0.124435931  -0.124435935
Si       0.124435912   0.124435931   0.124435935


     kinetic energy (Ekin) =     0.00137136 Ry
     temperature           =   144.34734998 K 
     Ekin + Etot (const)   =   -14.44794343 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        4.6 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.60E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.6 secs

     total energy              =     -14.44923627 Ry
     Harris-Foulkes estimate   =     -14.44923629 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.25E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.6 secs

     total energy              =     -14.44923628 Ry
     Harris-Foulkes estimate   =     -14.44923628 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.6 secs

     End of self-consistent calculation

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

    -4.7614   7.3286   7.4281   7.4281

     highest occupied level (ev):     7.4281

!    total energy              =     -14.44923628 Ry
     Harris-Foulkes estimate   =     -14.44923628 Ry
     estimated scf accuracy    <          3.3E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00643779   -0.00643767   -0.00643758
     atom    2 type  1   force =     0.00643779    0.00643767    0.00643758

     Total force =     0.015769     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.124185913  -0.124185932  -0.124185936
Si       0.124185913   0.124185932   0.124185936


     kinetic energy (Ekin) =     0.00129316 Ry
     temperature           =   136.11580487 K 
     Ekin + Etot (const)   =   -14.44794312 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        4.8 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 =  4.23E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        4.8 secs

     total energy              =     -14.44911596 Ry
     Harris-Foulkes estimate   =     -14.44911597 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 =  3.0

     total cpu time spent up to now is        4.8 secs

     total energy              =     -14.44911596 Ry
     Harris-Foulkes estimate   =     -14.44911597 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.8 secs

     End of self-consistent calculation

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

    -4.7617   7.2993   7.4429   7.4429

     highest occupied level (ev):     7.4429

!    total energy              =     -14.44911597 Ry
     Harris-Foulkes estimate   =     -14.44911597 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00932398   -0.00932375   -0.00932369
     atom    2 type  1   force =     0.00932398    0.00932375    0.00932369

     Total force =     0.022839     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123950226  -0.123950243  -0.123950249
Si       0.123950226   0.123950243   0.123950249


     kinetic energy (Ekin) =     0.00117336 Ry
     temperature           =   123.50529839 K 
     Ekin + Etot (const)   =   -14.44794261 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        5.0 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 =  3.54E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is        5.0 secs

     End of self-consistent calculation

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

    -4.7620   7.2717   7.4569   7.4569

     highest occupied level (ev):     7.4569

!    total energy              =     -14.44896205 Ry
     Harris-Foulkes estimate   =     -14.44896205 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01206391   -0.01206341   -0.01206351
     atom    2 type  1   force =     0.01206391    0.01206341    0.01206351

     Total force =     0.029550     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.123733056  -0.123733072  -0.123733078
Si       0.123733056   0.123733072   0.123733078


     kinetic energy (Ekin) =     0.00102010 Ry
     temperature           =   107.37365764 K 
     Ekin + Etot (const)   =   -14.44794195 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        5.2 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 =  3.60E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.3 secs

     total energy              =     -14.44878517 Ry
     Harris-Foulkes estimate   =     -14.44878521 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 =  3.0

     total cpu time spent up to now is        5.3 secs

     total energy              =     -14.44878518 Ry
     Harris-Foulkes estimate   =     -14.44878521 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.03E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.3 secs

     End of self-consistent calculation

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

    -4.7623   7.2464   7.4698   7.4698

     highest occupied level (ev):     7.4698

!    total energy              =     -14.44878519 Ry
     Harris-Foulkes estimate   =     -14.44878519 Ry
     estimated scf accuracy    <          7.4E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01460419   -0.01460377   -0.01460395
     atom    2 type  1   force =     0.01460419    0.01460377    0.01460395

     Total force =     0.035772     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123538302  -0.123538316  -0.123538324
Si       0.123538302   0.123538316   0.123538324


     kinetic energy (Ekin) =     0.00084402 Ry
     temperature           =    88.84021294 K 
     Ekin + Etot (const)   =   -14.44794117 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        5.5 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 =  3.73E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        5.5 secs

     total energy              =     -14.44859785 Ry
     Harris-Foulkes estimate   =     -14.44859786 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.5 secs

     End of self-consistent calculation

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

    -4.7627   7.2237   7.4813   7.4813

     highest occupied level (ev):     7.4813

!    total energy              =     -14.44859785 Ry
     Harris-Foulkes estimate   =     -14.44859786 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 =    -0.01689597   -0.01689583   -0.01689567
     atom    2 type  1   force =     0.01689597    0.01689583    0.01689567

     Total force =     0.041386     Total SCF correction =     0.000035

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


ATOMIC_POSITIONS (alat)
Si      -0.123369483  -0.123369495  -0.123369503
Si       0.123369483   0.123369495   0.123369503


     kinetic energy (Ekin) =     0.00065751 Ry
     temperature           =    69.20866096 K 
     Ekin + Etot (const)   =   -14.44794034 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        5.7 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 =  1.00E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.7 secs

     total energy              =     -14.44841334 Ry
     Harris-Foulkes estimate   =     -14.44841335 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.04E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.7 secs

     total energy              =     -14.44841334 Ry
     Harris-Foulkes estimate   =     -14.44841335 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.7 secs

     End of self-consistent calculation

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

    -4.7630   7.2040   7.4914   7.4914

     highest occupied level (ev):     7.4914

!    total energy              =     -14.44841334 Ry
     Harris-Foulkes estimate   =     -14.44841334 Ry
     estimated scf accuracy    <          2.1E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01889302   -0.01889289   -0.01889279
     atom    2 type  1   force =     0.01889302    0.01889289    0.01889279

     Total force =     0.046278     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.123229664  -0.123229673  -0.123229682
Si       0.123229664   0.123229673   0.123229682


     kinetic energy (Ekin) =     0.00047383 Ry
     temperature           =    49.87473109 K 
     Ekin + Etot (const)   =   -14.44793951 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        5.9 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 =  1.34E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        5.9 secs

     End of self-consistent calculation

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

    -4.7633   7.1877   7.4997   7.4997

     highest occupied level (ev):     7.4997

!    total energy              =     -14.44824490 Ry
     Harris-Foulkes estimate   =     -14.44824491 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 =    -0.02055457   -0.02055437   -0.02055423
     atom    2 type  1   force =     0.02055457    0.02055437    0.02055423

     Total force =     0.050348     Total SCF correction =     0.000037

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


ATOMIC_POSITIONS (alat)
Si      -0.123121395  -0.123121401  -0.123121410
Si       0.123121395   0.123121401   0.123121410


     kinetic energy (Ekin) =     0.00030616 Ry
     temperature           =    32.22536076 K 
     Ekin + Etot (const)   =   -14.44793875 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        6.2 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 =  1.59E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.2 secs

     total energy              =     -14.44810469 Ry
     Harris-Foulkes estimate   =     -14.44810472 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.46E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.2 secs

     total energy              =     -14.44810470 Ry
     Harris-Foulkes estimate   =     -14.44810471 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.2 secs

     End of self-consistent calculation

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

    -4.7636   7.1751   7.5061   7.5061

     highest occupied level (ev):     7.5061

!    total energy              =     -14.44810471 Ry
     Harris-Foulkes estimate   =     -14.44810471 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 =    -0.02184558   -0.02184550   -0.02184534
     atom    2 type  1   force =     0.02184558    0.02184550    0.02184534

     Total force =     0.053510     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.123046657  -0.123046660  -0.123046670
Si       0.123046657   0.123046660   0.123046670


     kinetic energy (Ekin) =     0.00016660 Ry
     temperature           =    17.53576526 K 
     Ekin + Etot (const)   =   -14.44793811 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        6.4 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 =  2.27E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        6.4 secs

     End of self-consistent calculation

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

    -4.7638   7.1664   7.5106   7.5106

     highest occupied level (ev):     7.5106

!    total energy              =     -14.44800294 Ry
     Harris-Foulkes estimate   =     -14.44800294 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 =    -0.02273937   -0.02273925   -0.02273917
     atom    2 type  1   force =     0.02273937    0.02273925    0.02273917

     Total force =     0.055700     Total SCF correction =     0.000034

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


ATOMIC_POSITIONS (alat)
Si      -0.123006823  -0.123006823  -0.123006833
Si       0.123006823   0.123006823   0.123006833


     kinetic energy (Ekin) =     0.00006530 Ry
     temperature           =     6.87315221 K 
     Ekin + Etot (const)   =   -14.44793764 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        6.7 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 =  1.82E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.7 secs

     total energy              =     -14.44794702 Ry
     Harris-Foulkes estimate   =     -14.44794704 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.41E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.7 secs

     total energy              =     -14.44794703 Ry
     Harris-Foulkes estimate   =     -14.44794704 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 =  2.0

     total cpu time spent up to now is        6.7 secs

     End of self-consistent calculation

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

    -4.7639   7.1618   7.5130   7.5130

     highest occupied level (ev):     7.5130

!    total energy              =     -14.44794703 Ry
     Harris-Foulkes estimate   =     -14.44794703 Ry
     estimated scf accuracy    <          2.2E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02321641   -0.02321630   -0.02321625
     atom    2 type  1   force =     0.02321641    0.02321630    0.02321625

     Total force =     0.056868     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.123002625  -0.123002622  -0.123002632
Si       0.123002625   0.123002622   0.123002632


     kinetic energy (Ekin) =     0.00000965 Ry
     temperature           =     1.01529788 K 
     Ekin + Etot (const)   =   -14.44793739 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        6.9 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 =  4.29E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is        6.9 secs

     End of self-consistent calculation

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

    -4.7639   7.1613   7.5132   7.5132

     highest occupied level (ev):     7.5132

!    total energy              =     -14.44794107 Ry
     Harris-Foulkes estimate   =     -14.44794107 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.02326660   -0.02326672   -0.02326664
     atom    2 type  1   force =     0.02326660    0.02326672    0.02326664

     Total force =     0.056991     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.123034140  -0.123034134  -0.123034143
Si       0.123034140   0.123034134   0.123034143


     kinetic energy (Ekin) =     0.00000371 Ry
     temperature           =     0.39056601 K 
     Ekin + Etot (const)   =   -14.44793736 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:     3.8 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 =  2.63E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is        7.3 secs

     total energy              =     -14.44798520 Ry
     Harris-Foulkes estimate   =     -14.44798563 Ry
     estimated scf accuracy    <       0.00000071 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.89E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.3 secs

     total energy              =     -14.44798530 Ry
     Harris-Foulkes estimate   =     -14.44798575 Ry
     estimated scf accuracy    <       0.00000132 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.89E-09,  avg # of iterations =  3.0

     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):

    -4.7638   7.1650   7.5113   7.5114

     highest occupied level (ev):     7.5114

!    total energy              =     -14.44798548 Ry
     Harris-Foulkes estimate   =     -14.44798548 Ry
     estimated scf accuracy    <          5.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02288971   -0.02288972   -0.02288975
     atom    2 type  1   force =     0.02288971    0.02288972    0.02288975

     Total force =     0.056068     Total SCF correction =     0.000024

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


ATOMIC_POSITIONS (alat)
Si      -0.123100790  -0.123100780  -0.123100789
Si       0.123100790   0.123100780   0.123100789


     kinetic energy (Ekin) =     0.00004793 Ry
     temperature           =     5.04476248 K 
     Ekin + Etot (const)   =   -14.44793755 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        7.5 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 =  1.27E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is        7.6 secs

     total energy              =     -14.44807685 Ry
     Harris-Foulkes estimate   =     -14.44807716 Ry
     estimated scf accuracy    <       0.00000051 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.36E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.6 secs

     total energy              =     -14.44807695 Ry
     Harris-Foulkes estimate   =     -14.44807718 Ry
     estimated scf accuracy    <       0.00000059 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.36E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.6 secs

     total energy              =     -14.44807703 Ry
     Harris-Foulkes estimate   =     -14.44807703 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  4     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-10,  avg # of iterations =  4.0

     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):

    -4.7637   7.1727   7.5074   7.5074

     highest occupied level (ev):     7.5074

!    total energy              =     -14.44807704 Ry
     Harris-Foulkes estimate   =     -14.44807704 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.02209174   -0.02209183   -0.02209171
     atom    2 type  1   force =     0.02209174    0.02209183    0.02209171

     Total force =     0.054114     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.123201348  -0.123201335  -0.123201345
Si       0.123201348   0.123201335   0.123201345


     kinetic energy (Ekin) =     0.00013906 Ry
     temperature           =    14.63745207 K 
     Ekin + Etot (const)   =   -14.44793798 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.30E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        7.8 secs

     total energy              =     -14.44820900 Ry
     Harris-Foulkes estimate   =     -14.44820907 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.8 secs

     total energy              =     -14.44820902 Ry
     Harris-Foulkes estimate   =     -14.44820908 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.8 secs

     End of self-consistent calculation

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

    -4.7634   7.1844   7.5014   7.5014

     highest occupied level (ev):     7.5014

!    total energy              =     -14.44820904 Ry
     Harris-Foulkes estimate   =     -14.44820904 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02089140   -0.02089173   -0.02089150
     atom    2 type  1   force =     0.02089140    0.02089173    0.02089150

     Total force =     0.051174     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.123333974  -0.123333959  -0.123333968
Si       0.123333974   0.123333959   0.123333968


     kinetic energy (Ekin) =     0.00027046 Ry
     temperature           =    28.46809197 K 
     Ekin + Etot (const)   =   -14.44793858 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        8.0 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 =  4.10E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        8.1 secs

     total energy              =     -14.44837185 Ry
     Harris-Foulkes estimate   =     -14.44837191 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        8.1 secs

     total energy              =     -14.44837186 Ry
     Harris-Foulkes estimate   =     -14.44837193 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-09,  avg # of iterations =  3.0

     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):

    -4.7631   7.1999   7.4935   7.4935

     highest occupied level (ev):     7.4935

!    total energy              =     -14.44837189 Ry
     Harris-Foulkes estimate   =     -14.44837189 Ry
     estimated scf accuracy    <          6.4E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01931427   -0.01931443   -0.01931435
     atom    2 type  1   force =     0.01931427    0.01931443    0.01931435

     Total force =     0.047310     Total SCF correction =     0.000009

     Entering Dynamics:    iteration =    53
                           time      =   0.0513 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123496247  -0.123496229  -0.123496237
Si       0.123496247   0.123496229   0.123496237


     kinetic energy (Ekin) =     0.00043256 Ry
     temperature           =    45.53090589 K 
     Ekin + Etot (const)   =   -14.44793932 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        8.3 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 =  9.81E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        8.3 secs

     total energy              =     -14.44855378 Ry
     Harris-Foulkes estimate   =     -14.44855380 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.01E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        8.3 secs

     total energy              =     -14.44855379 Ry
     Harris-Foulkes estimate   =     -14.44855380 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.48E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.3 secs

     End of self-consistent calculation

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

    -4.7627   7.2188   7.4838   7.4838

     highest occupied level (ev):     7.4838

!    total energy              =     -14.44855379 Ry
     Harris-Foulkes estimate   =     -14.44855379 Ry
     estimated scf accuracy    <          2.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01739259   -0.01739284   -0.01739273
     atom    2 type  1   force =     0.01739259    0.01739284    0.01739273

     Total force =     0.042603     Total SCF correction =     0.000003

     Entering Dynamics:    iteration =    54
                           time      =   0.0522 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123685216  -0.123685196  -0.123685203
Si       0.123685216   0.123685196   0.123685203


     kinetic energy (Ekin) =     0.00061365 Ry
     temperature           =    64.59149120 K 
     Ekin + Etot (const)   =   -14.44794014 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        8.6 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 =  4.79E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        8.6 secs

     total energy              =     -14.44874167 Ry
     Harris-Foulkes estimate   =     -14.44874169 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.12E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        8.6 secs

     total energy              =     -14.44874167 Ry
     Harris-Foulkes estimate   =     -14.44874169 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.12E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        8.6 secs

     End of self-consistent calculation

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

    -4.7624   7.2408   7.4726   7.4726

     highest occupied level (ev):     7.4726

!    total energy              =     -14.44874168 Ry
     Harris-Foulkes estimate   =     -14.44874168 Ry
     estimated scf accuracy    <          4.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01516605   -0.01516610   -0.01516606
     atom    2 type  1   force =     0.01516605    0.01516610    0.01516606

     Total force =     0.037149     Total SCF correction =     0.000006

     Entering Dynamics:    iteration =    55
                           time      =   0.0532 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123897464  -0.123897442  -0.123897448
Si       0.123897464   0.123897442   0.123897448


     kinetic energy (Ekin) =     0.00080070 Ry
     temperature           =    84.27995442 K 
     Ekin + Etot (const)   =   -14.44794098 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        8.8 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 =  1.26E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is        8.8 secs

     End of self-consistent calculation

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

    -4.7620   7.2656   7.4600   7.4600

     highest occupied level (ev):     7.4600

!    total energy              =     -14.44892215 Ry
     Harris-Foulkes estimate   =     -14.44892216 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01267939   -0.01267977   -0.01267967
     atom    2 type  1   force =     0.01267939    0.01267977    0.01267967

     Total force =     0.031059     Total SCF correction =     0.000033

     Entering Dynamics:    iteration =    56
                           time      =   0.0542 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124129174  -0.124129150  -0.124129156
Si       0.124129174   0.124129150   0.124129156


     kinetic energy (Ekin) =     0.00098038 Ry
     temperature           =   103.19321519 K 
     Ekin + Etot (const)   =   -14.44794177 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        9.1 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 =  1.02E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        9.1 secs

     total energy              =     -14.44908243 Ry
     Harris-Foulkes estimate   =     -14.44908254 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.40E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        9.1 secs

     total energy              =     -14.44908246 Ry
     Harris-Foulkes estimate   =     -14.44908255 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.40E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.1 secs

     End of self-consistent calculation

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

    -4.7617   7.2927   7.4463   7.4463

     highest occupied level (ev):     7.4463

!    total energy              =     -14.44908249 Ry
     Harris-Foulkes estimate   =     -14.44908249 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00998166   -0.00998247   -0.00998231
     atom    2 type  1   force =     0.00998166    0.00998247    0.00998231

     Total force =     0.024451     Total SCF correction =     0.000009

     Entering Dynamics:    iteration =    57
                           time      =   0.0552 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124376205  -0.124376182  -0.124376186
Si       0.124376205   0.124376182   0.124376186


     kinetic energy (Ekin) =     0.00114003 Ry
     temperature           =   119.99737601 K 
     Ekin + Etot (const)   =   -14.44794246 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        9.4 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 =  8.66E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        9.4 secs

     total energy              =     -14.44921148 Ry
     Harris-Foulkes estimate   =     -14.44921157 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.97E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        9.4 secs

     total energy              =     -14.44921151 Ry
     Harris-Foulkes estimate   =     -14.44921158 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.97E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.4 secs

     End of self-consistent calculation

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

    -4.7615   7.3216   7.4317   7.4317

     highest occupied level (ev):     7.4317

!    total energy              =     -14.44921153 Ry
     Harris-Foulkes estimate   =     -14.44921153 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00712518   -0.00712565   -0.00712573
     atom    2 type  1   force =     0.00712518    0.00712565    0.00712573

     Total force =     0.017454     Total SCF correction =     0.000012

     Entering Dynamics:    iteration =    58
                           time      =   0.0561 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124634173  -0.124634151  -0.124634153
Si       0.124634173   0.124634151   0.124634153


     kinetic energy (Ekin) =     0.00126852 Ry
     temperature           =   133.52232634 K 
     Ekin + Etot (const)   =   -14.44794301 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        9.7 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.62E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        9.7 secs

     total energy              =     -14.44930042 Ry
     Harris-Foulkes estimate   =     -14.44930046 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.49E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        9.7 secs

     total energy              =     -14.44930043 Ry
     Harris-Foulkes estimate   =     -14.44930047 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.49E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        9.7 secs

     End of self-consistent calculation

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

    -4.7613   7.3519   7.4164   7.4164

     highest occupied level (ev):     7.4164

!    total energy              =     -14.44930044 Ry
     Harris-Foulkes estimate   =     -14.44930045 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00416336   -0.00416377   -0.00416358
     atom    2 type  1   force =     0.00416336    0.00416377    0.00416358

     Total force =     0.010199     Total SCF correction =     0.000007

     Entering Dynamics:    iteration =    59
                           time      =   0.0571 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124898532  -0.124898510  -0.124898512
Si       0.124898532   0.124898510   0.124898512


     kinetic energy (Ekin) =     0.00135707 Ry
     temperature           =   142.84267646 K 
     Ekin + Etot (const)   =   -14.44794338 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.48E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       10.0 secs

     total energy              =     -14.44934331 Ry
     Harris-Foulkes estimate   =     -14.44934332 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       10.0 secs

     total energy              =     -14.44934332 Ry
     Harris-Foulkes estimate   =     -14.44934332 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       10.0 secs

     End of self-consistent calculation

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

    -4.7612   7.3830   7.4008   7.4008

     highest occupied level (ev):     7.4008

!    total energy              =     -14.44934332 Ry
     Harris-Foulkes estimate   =     -14.44934332 Ry
     estimated scf accuracy    <          6.1E-11 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00115004   -0.00115026   -0.00115026
     atom    2 type  1   force =     0.00115004    0.00115026    0.00115026

     Total force =     0.002817     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    60
                           time      =   0.0581 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125164655  -0.125164636  -0.125164636
Si       0.125164655   0.125164636   0.125164636


     kinetic energy (Ekin) =     0.00139978 Ry
     temperature           =   147.33857495 K 
     Ekin + Etot (const)   =   -14.44794354 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       10.2 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 =  3.99E-11,  avg # of iterations =  3.0

     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):

    -4.7613   7.3852   7.3852   7.4143

     highest occupied level (ev):     7.4143

!    total energy              =     -14.44933751 Ry
     Harris-Foulkes estimate   =     -14.44933751 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 =     0.00186159    0.00186072    0.00186080
     atom    2 type  1   force =    -0.00186159   -0.00186072   -0.00186080

     Total force =     0.004559     Total SCF correction =     0.000010

     Entering Dynamics:    iteration =    61
                           time      =   0.0590 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125427922  -0.125427905  -0.125427904
Si       0.125427922   0.125427905   0.125427904


     kinetic energy (Ekin) =     0.00139403 Ry
     temperature           =   146.73309358 K 
     Ekin + Etot (const)   =   -14.44794348 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  5.67E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       10.5 secs

     total energy              =     -14.44928372 Ry
     Harris-Foulkes estimate   =     -14.44928380 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       10.5 secs

     total energy              =     -14.44928374 Ry
     Harris-Foulkes estimate   =     -14.44928382 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-09,  avg # of iterations =  3.0

     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):

    -4.7613   7.3697   7.3697   7.4453

     highest occupied level (ev):     7.4453

!    total energy              =     -14.44928377 Ry
     Harris-Foulkes estimate   =     -14.44928377 Ry
     estimated scf accuracy    <          2.3E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00481866    0.00481845    0.00481843
     atom    2 type  1   force =    -0.00481866   -0.00481845   -0.00481843

     Total force =     0.011803     Total SCF correction =     0.000003

     Entering Dynamics:    iteration =    62
                           time      =   0.0600 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125683792  -0.125683779  -0.125683775
Si       0.125683792   0.125683779   0.125683775


     kinetic energy (Ekin) =     0.00134056 Ry
     temperature           =   141.10457530 K 
     Ekin + Etot (const)   =   -14.44794322 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  7.76E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       10.8 secs

     total energy              =     -14.44918613 Ry
     Harris-Foulkes estimate   =     -14.44918615 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       10.8 secs

     total energy              =     -14.44918613 Ry
     Harris-Foulkes estimate   =     -14.44918615 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-10,  avg # of iterations =  3.0

     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):

    -4.7615   7.3547   7.3547   7.4755

     highest occupied level (ev):     7.4755

!    total energy              =     -14.44918614 Ry
     Harris-Foulkes estimate   =     -14.44918614 Ry
     estimated scf accuracy    <          3.7E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00767280    0.00767257    0.00767254
     atom    2 type  1   force =    -0.00767280   -0.00767257   -0.00767254

     Total force =     0.018794     Total SCF correction =     0.000005

     Entering Dynamics:    iteration =    63
                           time      =   0.0610 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125927885  -0.125927875  -0.125927870
Si       0.125927885   0.125927875   0.125927870


     kinetic energy (Ekin) =     0.00124336 Ry
     temperature           =   130.87431383 K 
     Ekin + Etot (const)   =   -14.44794277 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.79E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       11.1 secs

     total energy              =     -14.44905156 Ry
     Harris-Foulkes estimate   =     -14.44905157 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 =  3.0

     total cpu time spent up to now is       11.1 secs

     total energy              =     -14.44905156 Ry
     Harris-Foulkes estimate   =     -14.44905157 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-10,  avg # of iterations =  2.0

     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):

    -4.7618   7.3405   7.3405   7.5044

     highest occupied level (ev):     7.5044

!    total energy              =     -14.44905156 Ry
     Harris-Foulkes estimate   =     -14.44905156 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01037720    0.01037708    0.01037697
     atom    2 type  1   force =    -0.01037720   -0.01037708   -0.01037697

     Total force =     0.025419     Total SCF correction =     0.000002

     Entering Dynamics:    iteration =    64
                           time      =   0.0619 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126156049  -0.126156043  -0.126156037
Si       0.126156049   0.126156043   0.126156037


     kinetic energy (Ekin) =     0.00110938 Ry
     temperature           =   116.77157786 K 
     Ekin + Etot (const)   =   -14.44794218 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  7.04E-12,  avg # of iterations =  4.0

     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):

    -4.7621   7.3272   7.3272   7.5314

     highest occupied level (ev):     7.5314

!    total energy              =     -14.44888942 Ry
     Harris-Foulkes estimate   =     -14.44888942 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01288876    0.01288875    0.01288861
     atom    2 type  1   force =    -0.01288876   -0.01288875   -0.01288861

     Total force =     0.031571     Total SCF correction =     0.000016

     Entering Dynamics:    iteration =    65
                           time      =   0.0629 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126364430  -0.126364428  -0.126364420
Si       0.126364430   0.126364428   0.126364420


     kinetic energy (Ekin) =     0.00094795 Ry
     temperature           =    99.77911913 K 
     Ekin + Etot (const)   =   -14.44794148 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       11.8 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 =  3.11E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       11.8 secs

     total energy              =     -14.44871082 Ry
     Harris-Foulkes estimate   =     -14.44871085 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.85E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       11.8 secs

     total energy              =     -14.44871083 Ry
     Harris-Foulkes estimate   =     -14.44871085 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.85E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.8 secs

     End of self-consistent calculation

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

    -4.7624   7.3150   7.3150   7.5561

     highest occupied level (ev):     7.5561

!    total energy              =     -14.44871084 Ry
     Harris-Foulkes estimate   =     -14.44871084 Ry
     estimated scf accuracy    <          9.2E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01517015    0.01516984    0.01517002
     atom    2 type  1   force =    -0.01517015   -0.01516984   -0.01517002

     Total force =     0.037159     Total SCF correction =     0.000005

     Entering Dynamics:    iteration =    66
                           time      =   0.0639 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126549525  -0.126549528  -0.126549519
Si       0.126549525   0.126549528   0.126549519


     kinetic energy (Ekin) =     0.00077013 Ry
     temperature           =    81.06253044 K 
     Ekin + Etot (const)   =   -14.44794071 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       12.1 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 =  5.03E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       12.1 secs

     total energy              =     -14.44852792 Ry
     Harris-Foulkes estimate   =     -14.44852794 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 =  3.0

     total cpu time spent up to now is       12.1 secs

     total energy              =     -14.44852793 Ry
     Harris-Foulkes estimate   =     -14.44852794 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.1 secs

     End of self-consistent calculation

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

    -4.7627   7.3043   7.3043   7.5781

     highest occupied level (ev):     7.5781

!    total energy              =     -14.44852793 Ry
     Harris-Foulkes estimate   =     -14.44852793 Ry
     estimated scf accuracy    <          2.8E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01718535    0.01718535    0.01718526
     atom    2 type  1   force =    -0.01718535   -0.01718535   -0.01718526

     Total force =     0.042095     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    67
                           time      =   0.0648 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126708242  -0.126708249  -0.126708239
Si       0.126708242   0.126708249   0.126708239


     kinetic energy (Ekin) =     0.00058799 Ry
     temperature           =    61.89112453 K 
     Ekin + Etot (const)   =   -14.44793994 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       12.5 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 =  1.46E-12,  avg # of iterations =  8.0

     total cpu time spent up to now is       12.5 secs

     End of self-consistent calculation

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

    -4.7631   7.2950   7.2950   7.5969

     highest occupied level (ev):     7.5969

!    total energy              =     -14.44835298 Ry
     Harris-Foulkes estimate   =     -14.44835298 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 =     0.01890559    0.01890573    0.01890556
     atom    2 type  1   force =    -0.01890559   -0.01890573   -0.01890556

     Total force =     0.046309     Total SCF correction =     0.000017

     Entering Dynamics:    iteration =    68
                           time      =   0.0658 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126837940  -0.126837951  -0.126837940
Si       0.126837940   0.126837951   0.126837940


     kinetic energy (Ekin) =     0.00041378 Ry
     temperature           =    43.55348907 K 
     Ekin + Etot (const)   =   -14.44793920 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       12.8 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 =  1.48E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       12.8 secs

     total energy              =     -14.44819764 Ry
     Harris-Foulkes estimate   =     -14.44819767 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.75E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       12.9 secs

     total energy              =     -14.44819765 Ry
     Harris-Foulkes estimate   =     -14.44819767 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.75E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       12.9 secs

     End of self-consistent calculation

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

    -4.7634   7.2875   7.2875   7.6124

     highest occupied level (ev):     7.6124

!    total energy              =     -14.44819766 Ry
     Harris-Foulkes estimate   =     -14.44819766 Ry
     estimated scf accuracy    <          3.4E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02030629    0.02030648    0.02030623
     atom    2 type  1   force =    -0.02030629   -0.02030648   -0.02030623

     Total force =     0.049740     Total SCF correction =     0.000006

     Entering Dynamics:    iteration =    69
                           time      =   0.0668 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126936469  -0.126936484  -0.126936472
Si       0.126936469   0.126936484   0.126936472


     kinetic energy (Ekin) =     0.00025910 Ry
     temperature           =    27.27248148 K 
     Ekin + Etot (const)   =   -14.44793856 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       13.2 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 =  6.38E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is       13.2 secs

     End of self-consistent calculation

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

    -4.7636   7.2818   7.2818   7.6241

     highest occupied level (ev):     7.6241

!    total energy              =     -14.44807225 Ry
     Harris-Foulkes estimate   =     -14.44807226 Ry
     estimated scf accuracy    <          7.3E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.02136688    0.02136714    0.02136698
     atom    2 type  1   force =    -0.02136688   -0.02136714   -0.02136698

     Total force =     0.052338     Total SCF correction =     0.000036

     Entering Dynamics:    iteration =    70
                           time      =   0.0677 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127002201  -0.127002220  -0.127002207
Si       0.127002201   0.127002220   0.127002207


     kinetic energy (Ekin) =     0.00013422 Ry
     temperature           =    14.12750566 K 
     Ekin + Etot (const)   =   -14.44793803 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       13.6 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 =  2.18E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       13.6 secs

     total energy              =     -14.44798502 Ry
     Harris-Foulkes estimate   =     -14.44798506 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.72E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       13.6 secs

     total energy              =     -14.44798504 Ry
     Harris-Foulkes estimate   =     -14.44798506 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.29E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       13.6 secs

     End of self-consistent calculation

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

    -4.7637   7.2780   7.2780   7.6319

     highest occupied level (ev):     7.6319

!    total energy              =     -14.44798505 Ry
     Harris-Foulkes estimate   =     -14.44798505 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 =     0.02207330    0.02207348    0.02207321
     atom    2 type  1   force =    -0.02207330   -0.02207348   -0.02207321

     Total force =     0.054068     Total SCF correction =     0.000004

     Entering Dynamics:    iteration =    71
                           time      =   0.0687 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127034052  -0.127034074  -0.127034061
Si       0.127034052   0.127034074   0.127034061


     kinetic energy (Ekin) =     0.00004737 Ry
     temperature           =     4.98605767 K 
     Ekin + Etot (const)   =   -14.44793768 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       13.9 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 =  4.56E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is       13.9 secs

     End of self-consistent calculation

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

    -4.7638   7.2762   7.2762   7.6357

     highest occupied level (ev):     7.6357

!    total energy              =     -14.44794177 Ry
     Harris-Foulkes estimate   =     -14.44794177 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.02241501    0.02241532    0.02241515
     atom    2 type  1   force =    -0.02241501   -0.02241532   -0.02241515

     Total force =     0.054906     Total SCF correction =     0.000019

     Entering Dynamics:    iteration =    72
                           time      =   0.0697 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.127031497  -0.127031521  -0.127031509
Si       0.127031497   0.127031521   0.127031509


     kinetic energy (Ekin) =     0.00000427 Ry
     temperature           =     0.44947041 K 
     Ekin + Etot (const)   =   -14.44793750 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       14.3 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.96E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.3 secs

     End of self-consistent calculation

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

    -4.7638   7.2763   7.2763   7.6354

     highest occupied level (ev):     7.6354

!    total energy              =     -14.44794526 Ry
     Harris-Foulkes estimate   =     -14.44794526 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 =     0.02238765    0.02238783    0.02238761
     atom    2 type  1   force =    -0.02238765   -0.02238783   -0.02238761

     Total force =     0.054838     Total SCF correction =     0.000023

     Entering Dynamics:    iteration =    73
                           time      =   0.0706 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126994578  -0.126994605  -0.126994593
Si       0.126994578   0.126994605   0.126994593


     kinetic energy (Ekin) =     0.00000775 Ry
     temperature           =     0.81565853 K 
     Ekin + Etot (const)   =   -14.44793751 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       14.6 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 =  2.53E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.7 secs

     total energy              =     -14.44799447 Ry
     Harris-Foulkes estimate   =     -14.44799618 Ry
     estimated scf accuracy    <       0.00000287 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.58E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       14.7 secs

     total energy              =     -14.44799511 Ry
     Harris-Foulkes estimate   =     -14.44799556 Ry
     estimated scf accuracy    <       0.00000100 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.7 secs

     total energy              =     -14.44799529 Ry
     Harris-Foulkes estimate   =     -14.44799531 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  4     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.50E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.7 secs

     End of self-consistent calculation

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

    -4.7637   7.2784   7.2784   7.6310

     highest occupied level (ev):     7.6310

!    total energy              =     -14.44799530 Ry
     Harris-Foulkes estimate   =     -14.44799530 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =     0.02199144    0.02199178    0.02199159
     atom    2 type  1   force =    -0.02199144   -0.02199178   -0.02199159

     Total force =     0.053868     Total SCF correction =     0.000007

     Entering Dynamics:    iteration =    74
                           time      =   0.0716 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126923904  -0.126923932  -0.126923922
Si       0.126923904   0.126923932   0.126923922


     kinetic energy (Ekin) =     0.00005758 Ry
     temperature           =     6.06058524 K 
     Ekin + Etot (const)   =   -14.44793772 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       15.1 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 =  6.17E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       15.1 secs

     total energy              =     -14.44808850 Ry
     Harris-Foulkes estimate   =     -14.44808864 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.88E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       15.1 secs

     total energy              =     -14.44808854 Ry
     Harris-Foulkes estimate   =     -14.44808866 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.88E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.1 secs

     End of self-consistent calculation

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

    -4.7636   7.2825   7.2825   7.6226

     highest occupied level (ev):     7.6226

!    total energy              =     -14.44808858 Ry
     Harris-Foulkes estimate   =     -14.44808858 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02123084    0.02123109    0.02123161
     atom    2 type  1   force =    -0.02123084   -0.02123109   -0.02123161

     Total force =     0.052006     Total SCF correction =     0.000008

     Entering Dynamics:    iteration =    75
                           time      =   0.0726 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126820641  -0.126820672  -0.126820661
Si       0.126820641   0.126820672   0.126820661


     kinetic energy (Ekin) =     0.00015048 Ry
     temperature           =    15.83955569 K 
     Ekin + Etot (const)   =   -14.44793810 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       15.6 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 =  9.92E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       15.6 secs

     total energy              =     -14.44821893 Ry
     Harris-Foulkes estimate   =     -14.44821904 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       15.6 secs

     total energy              =     -14.44821896 Ry
     Harris-Foulkes estimate   =     -14.44821905 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       15.6 secs

     End of self-consistent calculation

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

    -4.7633   7.2885   7.2885   7.6103

     highest occupied level (ev):     7.6103

!    total energy              =     -14.44821899 Ry
     Harris-Foulkes estimate   =     -14.44821900 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02011972    0.02012012    0.02011985
     atom    2 type  1   force =    -0.02011972   -0.02012012   -0.02011985

     Total force =     0.049283     Total SCF correction =     0.000011

     Entering Dynamics:    iteration =    76
                           time      =   0.0735 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126686496  -0.126686527  -0.126686517
Si       0.126686496   0.126686527   0.126686517


     kinetic energy (Ekin) =     0.00028035 Ry
     temperature           =    29.50906180 K 
     Ekin + Etot (const)   =   -14.44793864 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       16.0 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 =  8.07E-11,  avg # of iterations =  6.0

     total cpu time spent up to now is       16.0 secs

     total energy              =     -14.44837789 Ry
     Harris-Foulkes estimate   =     -14.44837794 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       16.0 secs

     total energy              =     -14.44837791 Ry
     Harris-Foulkes estimate   =     -14.44837793 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.24E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       16.0 secs

     End of self-consistent calculation

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

    -4.7630   7.2963   7.2963   7.5944

     highest occupied level (ev):     7.5944

!    total energy              =     -14.44837792 Ry
     Harris-Foulkes estimate   =     -14.44837792 Ry
     estimated scf accuracy    <          9.3E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01867048    0.01867084    0.01867064
     atom    2 type  1   force =    -0.01867048   -0.01867084   -0.01867064

     Total force =     0.045734     Total SCF correction =     0.000003

     Entering Dynamics:    iteration =    77
                           time      =   0.0745 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126523693  -0.126523724  -0.126523715
Si       0.126523693   0.126523724   0.126523715


     kinetic energy (Ekin) =     0.00043861 Ry
     temperature           =    46.16691865 K 
     Ekin + Etot (const)   =   -14.44793931 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       16.4 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 =  6.83E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       16.4 secs

     total energy              =     -14.44855477 Ry
     Harris-Foulkes estimate   =     -14.44855482 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       16.4 secs

     total energy              =     -14.44855479 Ry
     Harris-Foulkes estimate   =     -14.44855483 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       16.5 secs

     End of self-consistent calculation

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

    -4.7627   7.3058   7.3058   7.5750

     highest occupied level (ev):     7.5750

!    total energy              =     -14.44855480 Ry
     Harris-Foulkes estimate   =     -14.44855480 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01690483    0.01690524    0.01690511
     atom    2 type  1   force =    -0.01690483   -0.01690524   -0.01690511

     Total force =     0.041409     Total SCF correction =     0.000009

     Entering Dynamics:    iteration =    78
                           time      =   0.0755 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126334942  -0.126334973  -0.126334964
Si       0.126334942   0.126334973   0.126334964


     kinetic energy (Ekin) =     0.00061475 Ry
     temperature           =    64.70774900 K 
     Ekin + Etot (const)   =   -14.44794005 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       16.9 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  9.85E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       16.9 secs

     total energy              =     -14.44873783 Ry
     Harris-Foulkes estimate   =     -14.44873787 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.36E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       16.9 secs

     total energy              =     -14.44873784 Ry
     Harris-Foulkes estimate   =     -14.44873787 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.36E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       16.9 secs

     End of self-consistent calculation

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

    -4.7624   7.3167   7.3167   7.5526

     highest occupied level (ev):     7.5526

!    total energy              =     -14.44873785 Ry
     Harris-Foulkes estimate   =     -14.44873785 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01484801    0.01484824    0.01484823
     atom    2 type  1   force =    -0.01484801   -0.01484824   -0.01484823

     Total force =     0.036370     Total SCF correction =     0.000009

     Entering Dynamics:    iteration =    79
                           time      =   0.0764 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.126123400  -0.126123430  -0.126123423
Si       0.126123400   0.126123430   0.126123423


     kinetic energy (Ekin) =     0.00079703 Ry
     temperature           =    83.89364835 K 
     Ekin + Etot (const)   =   -14.44794083 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 =  1.38E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       17.4 secs

     total energy              =     -14.44891474 Ry
     Harris-Foulkes estimate   =     -14.44891476 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       17.4 secs

     total energy              =     -14.44891475 Ry
     Harris-Foulkes estimate   =     -14.44891475 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.98E-10,  avg # of iterations =  2.0

     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):

    -4.7620   7.3291   7.3291   7.5276

     highest occupied level (ev):     7.5276

!    total energy              =     -14.44891475 Ry
     Harris-Foulkes estimate   =     -14.44891475 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01253059    0.01253104    0.01253084
     atom    2 type  1   force =    -0.01253059   -0.01253104   -0.01253084

     Total force =     0.030694     Total SCF correction =     0.000006

     Entering Dynamics:    iteration =    80
                           time      =   0.0774 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125892624  -0.125892653  -0.125892647
Si       0.125892624   0.125892653   0.125892647


     kinetic energy (Ekin) =     0.00097317 Ry
     temperature           =   102.43364753 K 
     Ekin + Etot (const)   =   -14.44794159 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       17.9 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  2.51E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       17.9 secs

     total energy              =     -14.44907347 Ry
     Harris-Foulkes estimate   =     -14.44907348 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       17.9 secs

     total energy              =     -14.44907348 Ry
     Harris-Foulkes estimate   =     -14.44907348 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       17.9 secs

     End of self-consistent calculation

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

    -4.7617   7.3425   7.3425   7.5002

     highest occupied level (ev):     7.5002

!    total energy              =     -14.44907348 Ry
     Harris-Foulkes estimate   =     -14.44907348 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00998759    0.00998801    0.00998786
     atom    2 type  1   force =    -0.00998759   -0.00998801   -0.00998786

     Total force =     0.024465     Total SCF correction =     0.000004

     Entering Dynamics:    iteration =    81
                           time      =   0.0784 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125646518  -0.125646545  -0.125646541
Si       0.125646518   0.125646545   0.125646541


     kinetic energy (Ekin) =     0.00113120 Ry
     temperature           =   119.06846366 K 
     Ekin + Etot (const)   =   -14.44794227 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       18.3 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 =  2.09E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       18.3 secs

     End of self-consistent calculation

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

    -4.7615   7.3569   7.3569   7.4711

     highest occupied level (ev):     7.4711

!    total energy              =     -14.44920312 Ry
     Harris-Foulkes estimate   =     -14.44920313 Ry
     estimated scf accuracy    <          9.1E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00725825    0.00725848    0.00725855
     atom    2 type  1   force =    -0.00725825   -0.00725848   -0.00725855

     Total force =     0.017779     Total SCF correction =     0.000027

     Entering Dynamics:    iteration =    82
                           time      =   0.0793 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125389271  -0.125389296  -0.125389293
Si       0.125389271   0.125389296   0.125389293


     kinetic energy (Ekin) =     0.00126028 Ry
     temperature           =   132.65445641 K 
     Ekin + Etot (const)   =   -14.44794284 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       18.7 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.03E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       18.7 secs

     total energy              =     -14.44929458 Ry
     Harris-Foulkes estimate   =     -14.44929467 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       18.7 secs

     total energy              =     -14.44929461 Ry
     Harris-Foulkes estimate   =     -14.44929467 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       18.7 secs

     End of self-consistent calculation

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

    -4.7613   7.3720   7.3720   7.4408

     highest occupied level (ev):     7.4408

!    total energy              =     -14.44929463 Ry
     Harris-Foulkes estimate   =     -14.44929463 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00438525    0.00438589    0.00438590
     atom    2 type  1   force =    -0.00438525   -0.00438589   -0.00438590

     Total force =     0.010743     Total SCF correction =     0.000005

     Entering Dynamics:    iteration =    83
                           time      =   0.0803 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.125125292  -0.125125314  -0.125125312
Si       0.125125292   0.125125314   0.125125312


     kinetic energy (Ekin) =     0.00135136 Ry
     temperature           =   142.24224931 K 
     Ekin + Etot (const)   =   -14.44794327 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       19.1 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 =  4.67E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       19.2 secs

     total energy              =     -14.44934144 Ry
     Harris-Foulkes estimate   =     -14.44934145 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.96E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       19.2 secs

     total energy              =     -14.44934145 Ry
     Harris-Foulkes estimate   =     -14.44934145 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       19.2 secs

     End of self-consistent calculation

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

    -4.7612   7.3875   7.3875   7.4096

     highest occupied level (ev):     7.4096

!    total energy              =     -14.44934145 Ry
     Harris-Foulkes estimate   =     -14.44934145 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00141736    0.00141764    0.00141758
     atom    2 type  1   force =    -0.00141736   -0.00141764   -0.00141758

     Total force =     0.003472     Total SCF correction =     0.000004

     Entering Dynamics:    iteration =    84
                           time      =   0.0813 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124859139  -0.124859157  -0.124859156
Si       0.124859139   0.124859157   0.124859156


     kinetic energy (Ekin) =     0.00139795 Ry
     temperature           =   147.14552328 K 
     Ekin + Etot (const)   =   -14.44794350 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       19.7 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.92E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       19.7 secs

     total energy              =     -14.44934001 Ry
     Harris-Foulkes estimate   =     -14.44934002 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       19.7 secs

     total energy              =     -14.44934001 Ry
     Harris-Foulkes estimate   =     -14.44934002 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 =  2.0

     total cpu time spent up to now is       19.7 secs

     End of self-consistent calculation

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

    -4.7612   7.3783   7.4032   7.4032

     highest occupied level (ev):     7.4032

!    total energy              =     -14.44934001 Ry
     Harris-Foulkes estimate   =     -14.44934001 Ry
     estimated scf accuracy    <          9.0E-11 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00159769   -0.00159750   -0.00159737
     atom    2 type  1   force =     0.00159769    0.00159750    0.00159737

     Total force =     0.003913     Total SCF correction =     0.000003

     Entering Dynamics:    iteration =    85
                           time      =   0.0822 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124595437  -0.124595451  -0.124595452
Si       0.124595437   0.124595451   0.124595452


     kinetic energy (Ekin) =     0.00139649 Ry
     temperature           =   146.99219373 K 
     Ekin + Etot (const)   =   -14.44794352 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  2.80E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       20.2 secs

     End of self-consistent calculation

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

    -4.7613   7.3473   7.4187   7.4187

     highest occupied level (ev):     7.4187

!    total energy              =     -14.44929008 Ry
     Harris-Foulkes estimate   =     -14.44929008 Ry
     estimated scf accuracy    <          5.4E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00460707   -0.00460649   -0.00460685
     atom    2 type  1   force =     0.00460707    0.00460649    0.00460685

     Total force =     0.011284     Total SCF correction =     0.000019

     Entering Dynamics:    iteration =    86
                           time      =   0.0832 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124338807  -0.124338816  -0.124338819
Si       0.124338807   0.124338816   0.124338819


     kinetic energy (Ekin) =     0.00134674 Ry
     temperature           =   141.75583164 K 
     Ekin + Etot (const)   =   -14.44794333 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       20.6 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 =  2.54E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       20.6 secs

     total energy              =     -14.44919476 Ry
     Harris-Foulkes estimate   =     -14.44919479 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.48E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       20.6 secs

     total energy              =     -14.44919477 Ry
     Harris-Foulkes estimate   =     -14.44919479 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.34E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       20.6 secs

     End of self-consistent calculation

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

    -4.7615   7.3172   7.4339   7.4339

     highest occupied level (ev):     7.4339

!    total energy              =     -14.44919478 Ry
     Harris-Foulkes estimate   =     -14.44919478 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00755639   -0.00755626   -0.00755635
     atom    2 type  1   force =     0.00755639    0.00755626    0.00755635

     Total force =     0.018509     Total SCF correction =     0.000006

     Entering Dynamics:    iteration =    87
                           time      =   0.0842 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.124093776  -0.124093780  -0.124093785
Si       0.124093776   0.124093780   0.124093785


     kinetic energy (Ekin) =     0.00125183 Ry
     temperature           =   131.76589658 K 
     Ekin + Etot (const)   =   -14.44794294 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       21.0 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 =  7.86E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       21.0 secs

     total energy              =     -14.44906048 Ry
     Harris-Foulkes estimate   =     -14.44906049 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.53E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       21.0 secs

     total energy              =     -14.44906048 Ry
     Harris-Foulkes estimate   =     -14.44906049 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.13E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       21.0 secs

     End of self-consistent calculation

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

    -4.7618   7.2886   7.4484   7.4484

     highest occupied level (ev):     7.4484

!    total energy              =     -14.44906048 Ry
     Harris-Foulkes estimate   =     -14.44906048 Ry
     estimated scf accuracy    <          1.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01039280   -0.01039278   -0.01039268
     atom    2 type  1   force =     0.01039280    0.01039278    0.01039268

     Total force =     0.025457     Total SCF correction =     0.000004

     Entering Dynamics:    iteration =    88
                           time      =   0.0851 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123864697  -0.123864696  -0.123864703
Si       0.123864697   0.123864696   0.123864703


     kinetic energy (Ekin) =     0.00111811 Ry
     temperature           =   117.69051389 K 
     Ekin + Etot (const)   =   -14.44794237 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       21.4 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 =  6.81E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is       21.4 secs

     End of self-consistent calculation

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

    -4.7621   7.2617   7.4619   7.4619

     highest occupied level (ev):     7.4619

!    total energy              =     -14.44889641 Ry
     Harris-Foulkes estimate   =     -14.44889641 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01306238   -0.01306240   -0.01306234
     atom    2 type  1   force =     0.01306238    0.01306240    0.01306234

     Total force =     0.031996     Total SCF correction =     0.000005

     Entering Dynamics:    iteration =    89
                           time      =   0.0861 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123655668  -0.123655662  -0.123655671
Si       0.123655668   0.123655662   0.123655671


     kinetic energy (Ekin) =     0.00095475 Ry
     temperature           =   100.49533510 K 
     Ekin + Etot (const)   =   -14.44794166 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       21.9 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  7.45E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       21.9 secs

     total energy              =     -14.44871400 Ry
     Harris-Foulkes estimate   =     -14.44871401 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 =  3.0

     total cpu time spent up to now is       21.9 secs

     total energy              =     -14.44871400 Ry
     Harris-Foulkes estimate   =     -14.44871401 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       21.9 secs

     End of self-consistent calculation

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

    -4.7624   7.2374   7.4744   7.4744

     highest occupied level (ev):     7.4744

!    total energy              =     -14.44871400 Ry
     Harris-Foulkes estimate   =     -14.44871400 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01551334   -0.01551341   -0.01551327
     atom    2 type  1   force =     0.01551334    0.01551341    0.01551327

     Total force =     0.038000     Total SCF correction =     0.000001

     Entering Dynamics:    iteration =    90
                           time      =   0.0871 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123470452  -0.123470440  -0.123470450
Si       0.123470452   0.123470440   0.123470450


     kinetic energy (Ekin) =     0.00077315 Ry
     temperature           =    81.38026865 K 
     Ekin + Etot (const)   =   -14.44794085 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       22.4 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 =  7.85E-12,  avg # of iterations =  5.0

     total cpu time spent up to now is       22.4 secs

     total energy              =     -14.44852615 Ry
     Harris-Foulkes estimate   =     -14.44852616 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       22.4 secs

     End of self-consistent calculation

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

    -4.7628   7.2158   7.4854   7.4854

     highest occupied level (ev):     7.4854

!    total energy              =     -14.44852615 Ry
     Harris-Foulkes estimate   =     -14.44852616 Ry
     estimated scf accuracy    <          8.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01769762   -0.01769767   -0.01769757
     atom    2 type  1   force =     0.01769762    0.01769767    0.01769757

     Total force =     0.043350     Total SCF correction =     0.000004

     Entering Dynamics:    iteration =    91
                           time      =   0.0880 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123312400  -0.123312383  -0.123312395
Si       0.123312400   0.123312383   0.123312395


     kinetic energy (Ekin) =     0.00058614 Ry
     temperature           =    61.69580132 K 
     Ekin + Etot (const)   =   -14.44794001 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       23.1 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 =  4.61E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       23.1 secs

     total energy              =     -14.44834625 Ry
     Harris-Foulkes estimate   =     -14.44834628 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.55E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       23.1 secs

     total energy              =     -14.44834626 Ry
     Harris-Foulkes estimate   =     -14.44834628 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.55E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       23.1 secs

     End of self-consistent calculation

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

    -4.7631   7.1974   7.4948   7.4948

     highest occupied level (ev):     7.4948

!    total energy              =     -14.44834627 Ry
     Harris-Foulkes estimate   =     -14.44834627 Ry
     estimated scf accuracy    <          3.6E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01957049   -0.01957068   -0.01957055
     atom    2 type  1   force =     0.01957049    0.01957068    0.01957055

     Total force =     0.047938     Total SCF correction =     0.000003

     Entering Dynamics:    iteration =    92
                           time      =   0.0890 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123184387  -0.123184366  -0.123184379
Si       0.123184387   0.123184366   0.123184379


     kinetic energy (Ekin) =     0.00040706 Ry
     temperature           =    42.84665696 K 
     Ekin + Etot (const)   =   -14.44793921 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       23.6 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 =  3.57E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       23.6 secs

     total energy              =     -14.44818728 Ry
     Harris-Foulkes estimate   =     -14.44818730 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.27E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       23.6 secs

     total energy              =     -14.44818728 Ry
     Harris-Foulkes estimate   =     -14.44818730 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.27E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       23.6 secs

     End of self-consistent calculation

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

    -4.7634   7.1825   7.5024   7.5024

     highest occupied level (ev):     7.5024

!    total energy              =     -14.44818729 Ry
     Harris-Foulkes estimate   =     -14.44818729 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02109388   -0.02109411   -0.02109398
     atom    2 type  1   force =     0.02109388    0.02109411    0.02109398

     Total force =     0.051670     Total SCF correction =     0.000004

     Entering Dynamics:    iteration =    93
                           time      =   0.0900 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123088753  -0.123088727  -0.123088741
Si       0.123088753   0.123088727   0.123088741


     kinetic energy (Ekin) =     0.00024881 Ry
     temperature           =    26.18897950 K 
     Ekin + Etot (const)   =   -14.44793848 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       24.1 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 =  4.56E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is       24.1 secs

     End of self-consistent calculation

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

    -4.7637   7.1713   7.5081   7.5081

     highest occupied level (ev):     7.5081

!    total energy              =     -14.44806074 Ry
     Harris-Foulkes estimate   =     -14.44806074 Ry
     estimated scf accuracy    <          3.3E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.02223566   -0.02223591   -0.02223575
     atom    2 type  1   force =     0.02223566    0.02223591    0.02223575

     Total force =     0.054466     Total SCF correction =     0.000020

     Entering Dynamics:    iteration =    94
                           time      =   0.0910 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123027249  -0.123027220  -0.123027234
Si       0.123027249   0.123027220   0.123027234


     kinetic energy (Ekin) =     0.00012283 Ry
     temperature           =    12.92899477 K 
     Ekin + Etot (const)   =   -14.44793790 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       24.5 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 =  6.55E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       24.5 secs

     total energy              =     -14.44797581 Ry
     Harris-Foulkes estimate   =     -14.44797583 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.81E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       24.5 secs

     total energy              =     -14.44797581 Ry
     Harris-Foulkes estimate   =     -14.44797583 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.81E-10,  avg # of iterations =  2.0

     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):

    -4.7639   7.1642   7.5118   7.5118

     highest occupied level (ev):     7.5118

!    total energy              =     -14.44797582 Ry
     Harris-Foulkes estimate   =     -14.44797582 Ry
     estimated scf accuracy    <          1.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02297152   -0.02297181   -0.02297166
     atom    2 type  1   force =     0.02297152    0.02297181    0.02297166

     Total force =     0.056269     Total SCF correction =     0.000005

     Entering Dynamics:    iteration =    95
                           time      =   0.0919 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123001005  -0.123000972  -0.123000987
Si       0.123001005   0.123000972   0.123000987


     kinetic energy (Ekin) =     0.00003830 Ry
     temperature           =     4.03173433 K 
     Ekin + Etot (const)   =   -14.44793752 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       24.9 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 =  4.69E-13,  avg # of iterations =  6.0

     total cpu time spent up to now is       24.9 secs

     End of self-consistent calculation

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

    -4.7639   7.1611   7.5133   7.5133

     highest occupied level (ev):     7.5133

!    total energy              =     -14.44793874 Ry
     Harris-Foulkes estimate   =     -14.44793874 Ry
     estimated scf accuracy    <          4.3E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.02328609   -0.02328648   -0.02328624
     atom    2 type  1   force =     0.02328609    0.02328648    0.02328624

     Total force =     0.057039     Total SCF correction =     0.000003

     Entering Dynamics:    iteration =    96
                           time      =   0.0929 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123010504  -0.123010468  -0.123010483
Si       0.123010504   0.123010468   0.123010483


     kinetic energy (Ekin) =     0.00000140 Ry
     temperature           =     0.14687991 K 
     Ekin + Etot (const)   =   -14.44793735 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       25.4 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 =  5.15E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is       25.4 secs

     End of self-consistent calculation

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

    -4.7639   7.1623   7.5128   7.5128

     highest occupied level (ev):     7.5128

!    total energy              =     -14.44795222 Ry
     Harris-Foulkes estimate   =     -14.44795222 Ry
     estimated scf accuracy    <          3.0E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.02317222   -0.02317261   -0.02317244
     atom    2 type  1   force =     0.02317222    0.02317261    0.02317244

     Total force =     0.056761     Total SCF correction =     0.000005

     Entering Dynamics:    iteration =    97
                           time      =   0.0939 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123055570  -0.123055533  -0.123055548
Si       0.123055570   0.123055533   0.123055548


     kinetic energy (Ekin) =     0.00001481 Ry
     temperature           =     1.55867904 K 
     Ekin + Etot (const)   =   -14.44793741 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       25.9 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 =  3.10E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       25.9 secs

     total energy              =     -14.44801521 Ry
     Harris-Foulkes estimate   =     -14.44801528 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       25.9 secs

     total energy              =     -14.44801523 Ry
     Harris-Foulkes estimate   =     -14.44801529 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.9 secs

     End of self-consistent calculation

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

    -4.7638   7.1675   7.5101   7.5101

     highest occupied level (ev):     7.5101

!    total energy              =     -14.44801525 Ry
     Harris-Foulkes estimate   =     -14.44801525 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02263178   -0.02263263   -0.02263252
     atom    2 type  1   force =     0.02263178    0.02263263    0.02263252

     Total force =     0.055438     Total SCF correction =     0.000007

     Entering Dynamics:    iteration =    98
                           time      =   0.0948 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123135376  -0.123135337  -0.123135352
Si       0.123135376   0.123135337   0.123135352


     kinetic energy (Ekin) =     0.00007756 Ry
     temperature           =     8.16371869 K 
     Ekin + Etot (const)   =   -14.44793769 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       26.3 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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  3.07E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       26.4 secs

     total energy              =     -14.44812317 Ry
     Harris-Foulkes estimate   =     -14.44812330 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       26.4 secs

     total energy              =     -14.44812320 Ry
     Harris-Foulkes estimate   =     -14.44812332 Ry
     estimated scf accuracy    <       0.00000033 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       26.4 secs

     End of self-consistent calculation

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

    -4.7636   7.1768   7.5053   7.5053

     highest occupied level (ev):     7.5053

!    total energy              =     -14.44812325 Ry
     Harris-Foulkes estimate   =     -14.44812325 Ry
     estimated scf accuracy    <          3.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02167861   -0.02167901   -0.02167884
     atom    2 type  1   force =     0.02167861    0.02167901    0.02167884

     Total force =     0.053102     Total SCF correction =     0.000016

     Entering Dynamics:    iteration =    99
                           time      =   0.0958 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123248456  -0.123248417  -0.123248432
Si       0.123248456   0.123248417   0.123248432


     kinetic energy (Ekin) =     0.00018506 Ry
     temperature           =    19.47911925 K 
     Ekin + Etot (const)   =   -14.44793819 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       26.9 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 =  1.30E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is       27.0 secs

     total energy              =     -14.44826830 Ry
     Harris-Foulkes estimate   =     -14.44826835 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       27.0 secs

     total energy              =     -14.44826832 Ry
     Harris-Foulkes estimate   =     -14.44826834 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.59E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       27.0 secs

     End of self-consistent calculation

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

    -4.7633   7.1899   7.4986   7.4986

     highest occupied level (ev):     7.4986

!    total energy              =     -14.44826833 Ry
     Harris-Foulkes estimate   =     -14.44826833 Ry
     estimated scf accuracy    <          5.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02033082   -0.02033103   -0.02033120
     atom    2 type  1   force =     0.02033082    0.02033103    0.02033120

     Total force =     0.049801     Total SCF correction =     0.000010

     Entering Dynamics:    iteration =   100
                           time      =   0.0968 pico-seconds


ATOMIC_POSITIONS (alat)
Si      -0.123392744  -0.123392705  -0.123392719
Si       0.123392744   0.123392705   0.123392719


     kinetic energy (Ekin) =     0.00032948 Ry
     temperature           =    34.68012060 K 
     Ekin + Etot (const)   =   -14.44793885 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 =       0.00000000 cm^2/s
     atom     2   D =       0.00000000 cm^2/s

     < D > =       0.00000000 cm^2/s

     Writing output data file pwscf.save

     init_run     :      0.01s CPU      0.01s WALL (       1 calls)
     electrons    :      0.52s CPU      0.83s WALL (     100 calls)
     update_pot   :      0.37s CPU      0.62s WALL (      99 calls)
     forces       :      0.07s 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      :      0.28s CPU      0.43s WALL (     348 calls)
     sum_band     :      0.05s CPU      0.07s WALL (     348 calls)
     v_of_rho     :      0.05s CPU      0.07s WALL (     349 calls)
     mix_rho      :      0.02s CPU      0.04s WALL (     348 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.01s WALL (     697 calls)
     cegterg      :      0.28s CPU      0.38s WALL (     348 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.13s CPU      0.20s WALL (    1285 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     936 calls)
     cdiaghg      :      0.08s CPU      0.11s WALL (    1086 calls)

     Called by h_psi:
     h_psi:pot    :      0.13s CPU      0.19s WALL (    1285 calls)
     h_psi:calbec :      0.02s CPU      0.03s WALL (    1285 calls)
     vloc_psi     :      0.09s CPU      0.16s WALL (    1285 calls)
     add_vuspsi   :      0.02s CPU      0.01s WALL (    1285 calls)

     General routines
     calbec       :      0.02s CPU      0.04s WALL (    1783 calls)
     fft          :      0.04s CPU      0.05s WALL (    1793 calls)
     fftw         :      0.10s CPU      0.18s WALL (   10068 calls)
     davcio       :      0.01s CPU      0.01s WALL (    1173 calls)

     Parallel routines
     fft_scatter  :      0.06s CPU      0.14s WALL (   11861 calls)

     PWSCF        :    24.03s CPU        27.46s WALL


   This run was terminated on:  14:48:19   6Dec2016            

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