
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11: 8 

     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

     Serial version
     Reading input from md-pot_extrap2.in

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

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     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                     =           50


     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/giannozz/trunk/espresso/test-suite/..//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 >       0.74 MB

     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:     0.7 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              =     -14.43210225 Ry
     Harris-Foulkes estimate   =     -14.55434296 Ry
     estimated scf accuracy    <       0.32483609 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              =     -14.44687979 Ry
     Harris-Foulkes estimate   =     -14.44915621 Ry
     estimated scf accuracy    <       0.01104147 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              =     -14.44790249 Ry
     Harris-Foulkes estimate   =     -14.44786986 Ry
     estimated scf accuracy    <       0.00019990 Ry

     iteration #  4     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.50E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793341 Ry
     Harris-Foulkes estimate   =     -14.44793322 Ry
     estimated scf accuracy    <       0.00000435 Ry

     iteration #  5     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.43E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793716 Ry
     Harris-Foulkes estimate   =     -14.44793752 Ry
     estimated scf accuracy    <       0.00000145 Ry

     iteration #  6     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.81E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793726 Ry
     Harris-Foulkes estimate   =     -14.44793727 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  7     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44793732 Ry
     Harris-Foulkes estimate   =     -14.44793736 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  8     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.44793732 Ry
     Harris-Foulkes estimate   =     -14.44793733 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  9     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        0.1 secs

     total energy              =     -14.44793732 Ry
     Harris-Foulkes estimate   =     -14.44793737 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration # 10     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        0.1 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    <          7.9E-09 Ry

     convergence has been achieved in  10 iterations

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

     atom    1 type  1   force =    -0.02329815   -0.02329818   -0.02329844
     atom    2 type  1   force =     0.02329815    0.02329818    0.02329844

     Total force =     0.057069     Total SCF correction =     0.000004

     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:     0.9 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 =  1.61E-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 =  3.60E-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 =  1.51E-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    <          6.4E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02308264   -0.02308255   -0.02308267
     atom    2 type  1   force =     0.02308264    0.02308255    0.02308267

     Total force =     0.056541     Total SCF correction =     0.000005

     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           =     2.65359889 K 
     Ekin + Etot (const)   =   -14.44793745 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     first order charge density extrapolation

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     0.9 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 =  6.91E-10,  avg # of iterations =  3.0

     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 =  5.16E-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   7.1694   7.5091   7.5091

     highest occupied level (ev):     7.5091

!    total energy              =     -14.44803679 Ry
     Harris-Foulkes estimate   =     -14.44803679 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02244208   -0.02244171   -0.02244166
     atom    2 type  1   force =     0.02244208    0.02244171    0.02244166

     Total force =     0.054971     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.123158950  -0.123158950  -0.123158950
Si       0.123158950   0.123158950   0.123158950


     kinetic energy (Ekin) =     0.00009899 Ry
     temperature           =    10.41930179 K 
     Ekin + Etot (const)   =   -14.44793780 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.22E-10,  avg # of iterations =  3.0

     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    <          1.7E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.02139726   -0.02139745   -0.02139871
     atom    2 type  1   force =     0.02139726    0.02139745    0.02139871

     Total force =     0.052414     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.123279552  -0.123279551  -0.123279554
Si       0.123279552   0.123279551   0.123279554


     kinetic energy (Ekin) =     0.00021595 Ry
     temperature           =    22.73027210 K 
     Ekin + Etot (const)   =   -14.44793835 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     0.9 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 =  9.04E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.44830662 Ry
     Harris-Foulkes estimate   =     -14.44830662 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-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    <          3.5E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01996140   -0.01996124   -0.01996098
     atom    2 type  1   force =     0.01996140    0.01996124    0.01996098

     Total force =     0.048895     Total SCF correction =     0.000024

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


ATOMIC_POSITIONS (alat)
Si      -0.123430794  -0.123430792  -0.123430797
Si       0.123430794   0.123430792   0.123430797


     kinetic energy (Ekin) =     0.00036759 Ry
     temperature           =    38.69134545 K 
     Ekin + Etot (const)   =   -14.44793904 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.3 secs

     per-process dynamical memory:     0.9 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 =  2.28E-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    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.86E-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    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.97E-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    <          1.1E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01816699   -0.01816661   -0.01816687
     atom    2 type  1   force =     0.01816699    0.01816661    0.01816687

     Total force =     0.044499     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123609921  -0.123609918  -0.123609925
Si       0.123609921   0.123609918   0.123609925


     kinetic energy (Ekin) =     0.00054289 Ry
     temperature           =    57.14403911 K 
     Ekin + Etot (const)   =   -14.44793983 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

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

    -4.7625   7.2320   7.4771   7.4771

     highest occupied level (ev):     7.4771

!    total energy              =     -14.44866990 Ry
     Harris-Foulkes estimate   =     -14.44866991 Ry
     estimated scf accuracy    <          8.2E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01605175   -0.01605150   -0.01605295
     atom    2 type  1   force =     0.01605175    0.01605150    0.01605295

     Total force =     0.039319     Total SCF correction =     0.000040

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


ATOMIC_POSITIONS (alat)
Si      -0.123813687  -0.123813682  -0.123813694
Si       0.123813687   0.123813682   0.123813694


     kinetic energy (Ekin) =     0.00072924 Ry
     temperature           =    76.75865756 K 
     Ekin + Etot (const)   =   -14.44794066 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.4 secs

     per-process dynamical memory:     0.9 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 =  5.21E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44885477 Ry
     Harris-Foulkes estimate   =     -14.44885480 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.46E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44885478 Ry
     Harris-Foulkes estimate   =     -14.44885478 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        0.4 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    <          8.7E-11 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01365898   -0.01365923   -0.01365916
     atom    2 type  1   force =     0.01365898    0.01365923    0.01365916

     Total force =     0.033458     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.124038418  -0.124038412  -0.124038428
Si       0.124038418   0.124038412   0.124038428


     kinetic energy (Ekin) =     0.00091330 Ry
     temperature           =    96.13246823 K 
     Ekin + Etot (const)   =   -14.44794148 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.4 secs

     per-process dynamical memory:     0.9 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-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44902425 Ry
     Harris-Foulkes estimate   =     -14.44902426 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-10,  avg # of iterations =  2.0

     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):

    -4.7618   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    <          3.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01103647   -0.01103669   -0.01103646
     atom    2 type  1   force =     0.01103647    0.01103669    0.01103646

     Total force =     0.027034     Total SCF correction =     0.000028

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


ATOMIC_POSITIONS (alat)
Si      -0.124280090  -0.124280083  -0.124280103
Si       0.124280090   0.124280083   0.124280103


     kinetic energy (Ekin) =     0.00108204 Ry
     temperature           =   113.89321637 K 
     Ekin + Etot (const)   =   -14.44794222 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.5 secs

     per-process dynamical memory:     0.9 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 =  2.92E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44916645 Ry
     Harris-Foulkes estimate   =     -14.44916647 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 =  2.0

     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):

    -4.7616   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    <          7.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00823470   -0.00823490   -0.00823475
     atom    2 type  1   force =     0.00823470    0.00823490    0.00823475

     Total force =     0.020171     Total SCF correction =     0.000040

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


ATOMIC_POSITIONS (alat)
Si      -0.124534401  -0.124534394  -0.124534417
Si       0.124534401   0.124534394   0.124534417


     kinetic energy (Ekin) =     0.00122364 Ry
     temperature           =   128.79805444 K 
     Ekin + Etot (const)   =   -14.44794282 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.5 secs

     per-process dynamical memory:     0.9 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 =  2.41E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44927159 Ry
     Harris-Foulkes estimate   =     -14.44927160 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-10,  avg # of iterations =  2.0

     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):

    -4.7614   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    <          5.3E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00530670   -0.00530673   -0.00530652
     atom    2 type  1   force =     0.00530670    0.00530673    0.00530652

     Total force =     0.012999     Total SCF correction =     0.000034

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


ATOMIC_POSITIONS (alat)
Si      -0.124796858  -0.124796850  -0.124796877
Si       0.124796858   0.124796850   0.124796877


     kinetic energy (Ekin) =     0.00132835 Ry
     temperature           =   139.81938494 K 
     Ekin + Etot (const)   =   -14.44794325 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:     0.9 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 =  1.64E-10,  avg # of iterations =  3.0

     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):

    -4.7613   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    <          6.0E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00230722   -0.00230722   -0.00230716
     atom    2 type  1   force =     0.00230722    0.00230722    0.00230716

     Total force =     0.005651     Total SCF correction =     0.000034

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


ATOMIC_POSITIONS (alat)
Si      -0.125062856  -0.125062848  -0.125062878
Si       0.125062856   0.125062848   0.125062878


     kinetic energy (Ekin) =     0.00138911 Ry
     temperature           =   146.21496494 K 
     Ekin + Etot (const)   =   -14.44794348 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:     0.9 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 =  6.87E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44934549 Ry
     Harris-Foulkes estimate   =     -14.44934553 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.85E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44934550 Ry
     Harris-Foulkes estimate   =     -14.44934552 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        0.6 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    <          4.2E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00071223    0.00071200    0.00071233
     atom    2 type  1   force =    -0.00071223   -0.00071200   -0.00071233

     Total force =     0.001744     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.125327761  -0.125327753  -0.125327786
Si       0.125327761   0.125327753   0.125327786


     kinetic energy (Ekin) =     0.00140201 Ry
     temperature           =   147.57288257 K 
     Ekin + Etot (const)   =   -14.44794350 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:     0.9 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 =  2.45E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44930981 Ry
     Harris-Foulkes estimate   =     -14.44930982 Ry
     estimated scf accuracy    <       0.00000002 Ry

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

    -4.7613   7.3756   7.3756   7.4335

     highest occupied level (ev):     7.4335

!    total energy              =     -14.44930981 Ry
     Harris-Foulkes estimate   =     -14.44930982 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 =     0.00369628    0.00369556    0.00369635
     atom    2 type  1   force =    -0.00369628   -0.00369556   -0.00369635

     Total force =     0.009053     Total SCF correction =     0.000033

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


ATOMIC_POSITIONS (alat)
Si      -0.125586993  -0.125586985  -0.125587020
Si       0.125586993   0.125586985   0.125587020


     kinetic energy (Ekin) =     0.00136650 Ry
     temperature           =   143.83520752 K 
     Ekin + Etot (const)   =   -14.44794332 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:     0.9 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 =  5.09E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44922829 Ry
     Harris-Foulkes estimate   =     -14.44922833 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.91E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44922831 Ry
     Harris-Foulkes estimate   =     -14.44922833 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.13E-10,  avg # of iterations =  2.0

     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):

    -4.7615   7.3604   7.3604   7.4641

     highest occupied level (ev):     7.4641

!    total energy              =     -14.44922831 Ry
     Harris-Foulkes estimate   =     -14.44922831 Ry
     estimated scf accuracy    <          3.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00659626    0.00659570    0.00659615
     atom    2 type  1   force =    -0.00659626   -0.00659570   -0.00659615

     Total force =     0.016157     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.125836100  -0.125836094  -0.125836130
Si       0.125836100   0.125836094   0.125836130


     kinetic energy (Ekin) =     0.00128537 Ry
     temperature           =   135.29535232 K 
     Ekin + Etot (const)   =   -14.44794295 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:     0.9 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 =  2.19E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44910688 Ry
     Harris-Foulkes estimate   =     -14.44910689 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.56E-10,  avg # of iterations =  3.0

     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):

    -4.7617   7.3458   7.3458   7.4935

     highest occupied level (ev):     7.4935

!    total energy              =     -14.44910688 Ry
     Harris-Foulkes estimate   =     -14.44910689 Ry
     estimated scf accuracy    <          5.9E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00936207    0.00936220    0.00936259
     atom    2 type  1   force =    -0.00936207   -0.00936220   -0.00936259

     Total force =     0.022933     Total SCF correction =     0.000032

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


ATOMIC_POSITIONS (alat)
Si      -0.126070836  -0.126070832  -0.126070868
Si       0.126070836   0.126070832   0.126070868


     kinetic energy (Ekin) =     0.00116448 Ry
     temperature           =   122.57070685 K 
     Ekin + Etot (const)   =   -14.44794241 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:     0.9 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 =  4.47E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44895404 Ry
     Harris-Foulkes estimate   =     -14.44895408 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.15E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44895405 Ry
     Harris-Foulkes estimate   =     -14.44895407 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.09E-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):

    -4.7620   7.3321   7.3321   7.5213

     highest occupied level (ev):     7.5213

!    total energy              =     -14.44895406 Ry
     Harris-Foulkes estimate   =     -14.44895406 Ry
     estimated scf accuracy    <          5.2E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01195320    0.01195315    0.01195358
     atom    2 type  1   force =    -0.01195320   -0.01195315   -0.01195358

     Total force =     0.029280     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.126287225  -0.126287222  -0.126287258
Si       0.126287225   0.126287222   0.126287258


     kinetic energy (Ekin) =     0.00101231 Ry
     temperature           =   106.55442374 K 
     Ekin + Etot (const)   =   -14.44794175 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.9 secs

     per-process dynamical memory:     0.9 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 =  1.60E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44878037 Ry
     Harris-Foulkes estimate   =     -14.44878038 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-10,  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):

    -4.7623   7.3195   7.3195   7.5470

     highest occupied level (ev):     7.5470

!    total energy              =     -14.44878038 Ry
     Harris-Foulkes estimate   =     -14.44878038 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01432616    0.01432621    0.01432662
     atom    2 type  1   force =    -0.01432616   -0.01432621   -0.01432662

     Total force =     0.035092     Total SCF correction =     0.000028

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


ATOMIC_POSITIONS (alat)
Si      -0.126481624  -0.126481623  -0.126481658
Si       0.126481624   0.126481623   0.126481658


     kinetic energy (Ekin) =     0.00083938 Ry
     temperature           =    88.35112531 K 
     Ekin + Etot (const)   =   -14.44794100 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        0.9 secs

     per-process dynamical memory:     0.9 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 =  4.01E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44859766 Ry
     Harris-Foulkes estimate   =     -14.44859767 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        0.9 secs

     total energy              =     -14.44859766 Ry
     Harris-Foulkes estimate   =     -14.44859767 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-10,  avg # of iterations =  2.0

     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):

    -4.7626   7.3082   7.3082   7.5700

     highest occupied level (ev):     7.5700

!    total energy              =     -14.44859766 Ry
     Harris-Foulkes estimate   =     -14.44859766 Ry
     estimated scf accuracy    <          5.5E-11 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01644702    0.01644710    0.01644750
     atom    2 type  1   force =    -0.01644702   -0.01644710   -0.01644750

     Total force =     0.040287     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.126650778  -0.126650778  -0.126650812
Si       0.126650778   0.126650778   0.126650812


     kinetic energy (Ekin) =     0.00065744 Ry
     temperature           =    69.20079045 K 
     Ekin + Etot (const)   =   -14.44794023 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:     0.9 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-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):

    -4.7630   7.2984   7.2984   7.5901

     highest occupied level (ev):     7.5901

!    total energy              =     -14.44841824 Ry
     Harris-Foulkes estimate   =     -14.44841824 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 =     0.01828246    0.01828250    0.01828288
     atom    2 type  1   force =    -0.01828246   -0.01828250   -0.01828288

     Total force =     0.044783     Total SCF correction =     0.000035

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


ATOMIC_POSITIONS (alat)
Si      -0.126791869  -0.126791871  -0.126791903
Si       0.126791869   0.126791871   0.126791903


     kinetic energy (Ekin) =     0.00047877 Ry
     temperature           =    50.39469706 K 
     Ekin + Etot (const)   =   -14.44793946 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:     0.9 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 =  3.14E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44825408 Ry
     Harris-Foulkes estimate   =     -14.44825410 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44825409 Ry
     Harris-Foulkes estimate   =     -14.44825410 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.05E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

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

    -4.7632   7.2902   7.2902   7.6069

     highest occupied level (ev):     7.6069

!    total energy              =     -14.44825409 Ry
     Harris-Foulkes estimate   =     -14.44825409 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 =     0.01980919    0.01980928    0.01980963
     atom    2 type  1   force =    -0.01980919   -0.01980928   -0.01980963

     Total force =     0.048523     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.126902555  -0.126902558  -0.126902586
Si       0.126902555   0.126902558   0.126902586


     kinetic energy (Ekin) =     0.00031532 Ry
     temperature           =    33.18978531 K 
     Ekin + Etot (const)   =   -14.44793877 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.1 secs

     per-process dynamical memory:     0.9 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 =  1.61E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44811613 Ry
     Harris-Foulkes estimate   =     -14.44811614 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.46E-10,  avg # of iterations =  3.0

     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):

    -4.7635   7.2838   7.2838   7.6201

     highest occupied level (ev):     7.6201

!    total energy              =     -14.44811613 Ry
     Harris-Foulkes estimate   =     -14.44811613 Ry
     estimated scf accuracy    <          7.8E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02100181    0.02100187    0.02100220
     atom    2 type  1   force =    -0.02100181   -0.02100187   -0.02100220

     Total force =     0.051444     Total SCF correction =     0.000032

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


ATOMIC_POSITIONS (alat)
Si      -0.126981003  -0.126981008  -0.126981033
Si       0.126981003   0.126981008   0.126981033


     kinetic energy (Ekin) =     0.00017793 Ry
     temperature           =    18.72885015 K 
     Ekin + Etot (const)   =   -14.44793820 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.1 secs

     per-process dynamical memory:     0.9 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-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44801345 Ry
     Harris-Foulkes estimate   =     -14.44801349 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.21E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44801346 Ry
     Harris-Foulkes estimate   =     -14.44801349 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.02E-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):

    -4.7637   7.2792   7.2792   7.6294

     highest occupied level (ev):     7.6294

!    total energy              =     -14.44801347 Ry
     Harris-Foulkes estimate   =     -14.44801347 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02184566    0.02184569    0.02184600
     atom    2 type  1   force =    -0.02184566   -0.02184569   -0.02184600

     Total force =     0.053511     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.127025920  -0.127025926  -0.127025948
Si       0.127025920   0.127025926   0.127025948


     kinetic energy (Ekin) =     0.00007570 Ry
     temperature           =     7.96813048 K 
     Ekin + Etot (const)   =   -14.44793777 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.2 secs

     per-process dynamical memory:     0.9 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 =  5.0

     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):

    -4.7638   7.2766   7.2766   7.6348

     highest occupied level (ev):     7.6348

!    total energy              =     -14.44795288 Ry
     Harris-Foulkes estimate   =     -14.44795288 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 =     0.02232642    0.02232654    0.02232679
     atom    2 type  1   force =    -0.02232642   -0.02232654   -0.02232679

     Total force =     0.054689     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.127036567  -0.127036574  -0.127036592
Si       0.127036567   0.127036574   0.127036592


     kinetic energy (Ekin) =     0.00001536 Ry
     temperature           =     1.61637694 K 
     Ekin + Etot (const)   =   -14.44793752 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.2 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.36E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -14.44793831 Ry
     Harris-Foulkes estimate   =     -14.44793833 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.96E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -14.44793831 Ry
     Harris-Foulkes estimate   =     -14.44793834 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.96E-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):

    -4.7638   7.2760   7.2760   7.6360

     highest occupied level (ev):     7.6360

!    total energy              =     -14.44793832 Ry
     Harris-Foulkes estimate   =     -14.44793832 Ry
     estimated scf accuracy    <          4.8E-11 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02244189    0.02244196    0.02244217
     atom    2 type  1   force =    -0.02244189   -0.02244196   -0.02244217

     Total force =     0.054971     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.127012767  -0.127012775  -0.127012788
Si       0.127012767   0.127012775   0.127012788


     kinetic energy (Ekin) =     0.00000086 Ry
     temperature           =     0.09059622 K 
     Ekin + Etot (const)   =   -14.44793746 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:     0.9 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 =  3.77E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44797072 Ry
     Harris-Foulkes estimate   =     -14.44797079 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 =  4.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44797074 Ry
     Harris-Foulkes estimate   =     -14.44797080 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  3     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        1.3 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              =     -14.44797076 Ry
     Harris-Foulkes estimate   =     -14.44797076 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02218650    0.02218656    0.02218672
     atom    2 type  1   force =    -0.02218650   -0.02218656   -0.02218672

     Total force =     0.054346     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.126954913  -0.126954921  -0.126954930
Si       0.126954913   0.126954921   0.126954930


     kinetic energy (Ekin) =     0.00003317 Ry
     temperature           =     3.49105172 K 
     Ekin + Etot (const)   =   -14.44793760 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.22E-10,  avg # of iterations =  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):

    -4.7636   7.2807   7.2807   7.6263

     highest occupied level (ev):     7.6263

!    total energy              =     -14.44804807 Ry
     Harris-Foulkes estimate   =     -14.44804807 Ry
     estimated scf accuracy    <          7.5E-11 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.02156573    0.02156581    0.02156592
     atom    2 type  1   force =    -0.02156573   -0.02156581   -0.02156592

     Total force =     0.052825     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.126863956  -0.126863964  -0.126863968
Si       0.126863956   0.126863964   0.126863968


     kinetic energy (Ekin) =     0.00011016 Ry
     temperature           =    11.59474463 K 
     Ekin + Etot (const)   =   -14.44793791 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:     0.9 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 =  2.82E-10,  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):

    -4.7634   7.2860   7.2860   7.6155

     highest occupied level (ev):     7.6155

!    total energy              =     -14.44816516 Ry
     Harris-Foulkes estimate   =     -14.44816516 Ry
     estimated scf accuracy    <          3.3E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.02058677    0.02058691    0.02058696
     atom    2 type  1   force =    -0.02058677   -0.02058691   -0.02058696

     Total force =     0.050427     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.126741399  -0.126741408  -0.126741407
Si       0.126741399   0.126741408   0.126741407


     kinetic energy (Ekin) =     0.00022677 Ry
     temperature           =    23.86899537 K 
     Ekin + Etot (const)   =   -14.44793840 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:     0.9 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 =  1.29E-10,  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):

    -4.7631   7.2931   7.2931   7.6009

     highest occupied level (ev):     7.6009

!    total energy              =     -14.44831432 Ry
     Harris-Foulkes estimate   =     -14.44831433 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.01926534    0.01926557    0.01926552
     atom    2 type  1   force =    -0.01926534   -0.01926557   -0.01926552

     Total force =     0.047191     Total SCF correction =     0.000022

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


ATOMIC_POSITIONS (alat)
Si      -0.126589271  -0.126589280  -0.126589275
Si       0.126589271   0.126589280   0.126589275


     kinetic energy (Ekin) =     0.00037531 Ry
     temperature           =    39.50478269 K 
     Ekin + Etot (const)   =   -14.44793901 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:     0.9 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 =  2.93E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44848567 Ry
     Harris-Foulkes estimate   =     -14.44848569 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.01E-10,  avg # of iterations =  3.0

     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):

    -4.7628   7.3019   7.3019   7.5828

     highest occupied level (ev):     7.5828

!    total energy              =     -14.44848568 Ry
     Harris-Foulkes estimate   =     -14.44848568 Ry
     estimated scf accuracy    <          9.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01761709    0.01761752    0.01761744
     atom    2 type  1   force =    -0.01761709   -0.01761752   -0.01761744

     Total force =     0.043154     Total SCF correction =     0.000042

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


ATOMIC_POSITIONS (alat)
Si      -0.126410102  -0.126410111  -0.126410101
Si       0.126410102   0.126410111   0.126410101


     kinetic energy (Ekin) =     0.00054596 Ry
     temperature           =    57.46670519 K 
     Ekin + Etot (const)   =   -14.44793972 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.5 secs

     per-process dynamical memory:     0.9 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 =  4.42E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44866779 Ry
     Harris-Foulkes estimate   =     -14.44866784 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44866781 Ry
     Harris-Foulkes estimate   =     -14.44866784 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.54E-10,  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):

    -4.7625   7.3124   7.3124   7.5615

     highest occupied level (ev):     7.5615

!    total energy              =     -14.44866782 Ry
     Harris-Foulkes estimate   =     -14.44866782 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01566780    0.01566802    0.01566787
     atom    2 type  1   force =    -0.01566780   -0.01566802   -0.01566787

     Total force =     0.038378     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.126206884  -0.126206892  -0.126206877
Si       0.126206884   0.126206892   0.126206877


     kinetic energy (Ekin) =     0.00072733 Ry
     temperature           =    76.55764250 K 
     Ekin + Etot (const)   =   -14.44794049 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.5 secs

     per-process dynamical memory:     0.9 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 =  2.07E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44884853 Ry
     Harris-Foulkes estimate   =     -14.44884854 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.74E-10,  avg # of iterations =  3.0

     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):

    -4.7622   7.3242   7.3242   7.5375

     highest occupied level (ev):     7.5375

!    total energy              =     -14.44884853 Ry
     Harris-Foulkes estimate   =     -14.44884853 Ry
     estimated scf accuracy    <          9.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01344761    0.01344779    0.01344746
     atom    2 type  1   force =    -0.01344761   -0.01344779   -0.01344746

     Total force =     0.032940     Total SCF correction =     0.000034

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


ATOMIC_POSITIONS (alat)
Si      -0.125983025  -0.125983031  -0.125983013
Si       0.125983025   0.125983031   0.125983013


     kinetic energy (Ekin) =     0.00090728 Ry
     temperature           =    95.49816273 K 
     Ekin + Etot (const)   =   -14.44794125 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.6 secs

     per-process dynamical memory:     0.9 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 =  4.18E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44901556 Ry
     Harris-Foulkes estimate   =     -14.44901560 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.66E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44901558 Ry
     Harris-Foulkes estimate   =     -14.44901560 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.00E-10,  avg # of iterations =  3.0

     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):

    -4.7618   7.3372   7.3372   7.5109

     highest occupied level (ev):     7.5109

!    total energy              =     -14.44901558 Ry
     Harris-Foulkes estimate   =     -14.44901558 Ry
     estimated scf accuracy    <          3.2E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01098650    0.01098612    0.01098552
     atom    2 type  1   force =    -0.01098650   -0.01098612   -0.01098552

     Total force =     0.026910     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.125742302  -0.125742307  -0.125742286
Si       0.125742302   0.125742307   0.125742286


     kinetic energy (Ekin) =     0.00107362 Ry
     temperature           =   113.00698143 K 
     Ekin + Etot (const)   =   -14.44794197 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.6 secs

     per-process dynamical memory:     0.9 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 =  2.01E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44915755 Ry
     Harris-Foulkes estimate   =     -14.44915756 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-10,  avg # of iterations =  3.0

     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):

    -4.7616   7.3513   7.3513   7.4825

     highest occupied level (ev):     7.4825

!    total energy              =     -14.44915755 Ry
     Harris-Foulkes estimate   =     -14.44915756 Ry
     estimated scf accuracy    <          9.1E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00832316    0.00832299    0.00832263
     atom    2 type  1   force =    -0.00832316   -0.00832299   -0.00832263

     Total force =     0.020387     Total SCF correction =     0.000022

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


ATOMIC_POSITIONS (alat)
Si      -0.125488803  -0.125488808  -0.125488784
Si       0.125488803   0.125488808   0.125488784


     kinetic energy (Ekin) =     0.00121497 Ry
     temperature           =   127.88540687 K 
     Ekin + Etot (const)   =   -14.44794258 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.7 secs

     per-process dynamical memory:     0.9 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 =  7.54E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44926453 Ry
     Harris-Foulkes estimate   =     -14.44926463 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44926456 Ry
     Harris-Foulkes estimate   =     -14.44926463 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-09,  avg # of iterations =  3.0

     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):

    -4.7614   7.3661   7.3662   7.4525

     highest occupied level (ev):     7.4525

!    total energy              =     -14.44926458 Ry
     Harris-Foulkes estimate   =     -14.44926459 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 =     0.00549933    0.00549907    0.00549864
     atom    2 type  1   force =    -0.00549933   -0.00549907   -0.00549864

     Total force =     0.013470     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.125226863  -0.125226868  -0.125226843
Si       0.125226863   0.125226868   0.125226843


     kinetic energy (Ekin) =     0.00132152 Ry
     temperature           =   139.10071401 K 
     Ekin + Etot (const)   =   -14.44794307 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.7 secs

     per-process dynamical memory:     0.9 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 =  3.94E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44932909 Ry
     Harris-Foulkes estimate   =     -14.44932912 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.81E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44932910 Ry
     Harris-Foulkes estimate   =     -14.44932911 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   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   =     -14.44932911 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 =     0.00256275    0.00256241    0.00256209
     atom    2 type  1   force =    -0.00256275   -0.00256241   -0.00256209

     Total force =     0.006277     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.124960990  -0.124960995  -0.124960968
Si       0.124960990   0.124960995   0.124960968


     kinetic energy (Ekin) =     0.00138573 Ry
     temperature           =   145.85947950 K 
     Ekin + Etot (const)   =   -14.44794337 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.8 secs

     per-process dynamical memory:     0.9 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 =  3.52E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44934634 Ry
     Harris-Foulkes estimate   =     -14.44934636 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.90E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44934635 Ry
     Harris-Foulkes estimate   =     -14.44934636 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.69E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

    -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    <          7.0E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00044147   -0.00044145   -0.00044167
     atom    2 type  1   force =     0.00044147    0.00044145    0.00044167

     Total force =     0.001082     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.124695794  -0.124695800  -0.124695772
Si       0.124695794   0.124695800   0.124695772


     kinetic energy (Ekin) =     0.00140288 Ry
     temperature           =   147.66428723 K 
     Ekin + Etot (const)   =   -14.44794348 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.8 secs

     per-process dynamical memory:     0.9 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 =  1.94E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44931479 Ry
     Harris-Foulkes estimate   =     -14.44931480 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.80E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44931479 Ry
     Harris-Foulkes estimate   =     -14.44931480 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.69E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

    -4.7613   7.3591   7.4128   7.4128

     highest occupied level (ev):     7.4128

!    total energy              =     -14.44931479 Ry
     Harris-Foulkes estimate   =     -14.44931479 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 =    -0.00345890   -0.00345859   -0.00345922
     atom    2 type  1   force =     0.00345890    0.00345859    0.00345922

     Total force =     0.008473     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.124435907  -0.124435913  -0.124435885
Si       0.124435907   0.124435913   0.124435885


     kinetic energy (Ekin) =     0.00137142 Ry
     temperature           =   144.35370545 K 
     Ekin + Etot (const)   =   -14.44794337 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     0.9 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 =  1.32E-10,  avg # of iterations =  3.0

     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):

    -4.7614   7.3286   7.4281   7.4281

     highest occupied level (ev):     7.4281

!    total energy              =     -14.44923627 Ry
     Harris-Foulkes estimate   =     -14.44923627 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00643828   -0.00643841   -0.00643792
     atom    2 type  1   force =     0.00643828    0.00643841    0.00643792

     Total force =     0.015770     Total SCF correction =     0.000025

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


ATOMIC_POSITIONS (alat)
Si      -0.124185903  -0.124185909  -0.124185881
Si       0.124185903   0.124185909   0.124185881


     kinetic energy (Ekin) =     0.00129322 Ry
     temperature           =   136.12175879 K 
     Ekin + Etot (const)   =   -14.44794305 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     0.9 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 =  2.92E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44911594 Ry
     Harris-Foulkes estimate   =     -14.44911596 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.83E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44911595 Ry
     Harris-Foulkes estimate   =     -14.44911596 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-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):

    -4.7617   7.2993   7.4429   7.4429

     highest occupied level (ev):     7.4429

!    total energy              =     -14.44911595 Ry
     Harris-Foulkes estimate   =     -14.44911595 Ry
     estimated scf accuracy    <          2.4E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00932403   -0.00932415   -0.00932414
     atom    2 type  1   force =     0.00932403    0.00932415    0.00932414

     Total force =     0.022839     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.123950210  -0.123950217  -0.123950188
Si       0.123950210   0.123950217   0.123950188


     kinetic energy (Ekin) =     0.00117340 Ry
     temperature           =   123.51032520 K 
     Ekin + Etot (const)   =   -14.44794255 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        2.0 secs

     per-process dynamical memory:     1.0 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-10,  avg # of iterations =  3.0

     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):

    -4.7620   7.2717   7.4569   7.4569

     highest occupied level (ev):     7.4569

!    total energy              =     -14.44896202 Ry
     Harris-Foulkes estimate   =     -14.44896202 Ry
     estimated scf accuracy    <          5.7E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01206398   -0.01206383   -0.01206439
     atom    2 type  1   force =     0.01206398    0.01206383    0.01206439

     Total force =     0.029551     Total SCF correction =     0.000033

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


ATOMIC_POSITIONS (alat)
Si      -0.123733035  -0.123733043  -0.123733013
Si       0.123733035   0.123733043   0.123733013


     kinetic energy (Ekin) =     0.00102014 Ry
     temperature           =   107.37779010 K 
     Ekin + Etot (const)   =   -14.44794188 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        2.0 secs

     per-process dynamical memory:     1.0 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 =  3.06E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44878515 Ry
     Harris-Foulkes estimate   =     -14.44878517 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        2.0 secs

     total energy              =     -14.44878516 Ry
     Harris-Foulkes estimate   =     -14.44878517 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-10,  avg # of iterations =  2.0

     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):

    -4.7623   7.2464   7.4698   7.4698

     highest occupied level (ev):     7.4698

!    total energy              =     -14.44878516 Ry
     Harris-Foulkes estimate   =     -14.44878516 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 =    -0.01460426   -0.01460427   -0.01460448
     atom    2 type  1   force =     0.01460426    0.01460427    0.01460448

     Total force =     0.035773     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.123538277  -0.123538285  -0.123538256
Si       0.123538277   0.123538285   0.123538256


     kinetic energy (Ekin) =     0.00084405 Ry
     temperature           =    88.84342796 K 
     Ekin + Etot (const)   =   -14.44794111 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        2.1 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

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

    -4.7627   7.2236   7.4813   7.4813

     highest occupied level (ev):     7.4813

!    total energy              =     -14.44859781 Ry
     Harris-Foulkes estimate   =     -14.44859781 Ry
     estimated scf accuracy    <          5.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.01689604   -0.01689629   -0.01689609
     atom    2 type  1   force =     0.01689604    0.01689629    0.01689609

     Total force =     0.041387     Total SCF correction =     0.000036

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


ATOMIC_POSITIONS (alat)
Si      -0.123369453  -0.123369461  -0.123369433
Si       0.123369453   0.123369461   0.123369433


     kinetic energy (Ekin) =     0.00065754 Ry
     temperature           =    69.21110068 K 
     Ekin + Etot (const)   =   -14.44794027 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        2.1 secs

     per-process dynamical memory:     1.0 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 =  3.31E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44841328 Ry
     Harris-Foulkes estimate   =     -14.44841330 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44841329 Ry
     Harris-Foulkes estimate   =     -14.44841330 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-10,  avg # of iterations =  2.0

     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):

    -4.7630   7.2040   7.4914   7.4914

     highest occupied level (ev):     7.4914

!    total energy              =     -14.44841329 Ry
     Harris-Foulkes estimate   =     -14.44841329 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01889345   -0.01889338   -0.01889347
     atom    2 type  1   force =     0.01889345    0.01889338    0.01889347

     Total force =     0.046279     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.123229630  -0.123229639  -0.123229610
Si       0.123229630   0.123229639   0.123229610


     kinetic energy (Ekin) =     0.00047385 Ry
     temperature           =    49.87637924 K 
     Ekin + Etot (const)   =   -14.44793944 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        2.2 secs

     per-process dynamical memory:     1.0 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 =  2.05E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

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

    -4.7633   7.1877   7.4997   7.4997

     highest occupied level (ev):     7.4997

!    total energy              =     -14.44824484 Ry
     Harris-Foulkes estimate   =     -14.44824485 Ry
     estimated scf accuracy    <          8.7E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.02055408   -0.02055396   -0.02055427
     atom    2 type  1   force =     0.02055408    0.02055396    0.02055427

     Total force =     0.050347     Total SCF correction =     0.000040

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


ATOMIC_POSITIONS (alat)
Si      -0.123121356  -0.123121365  -0.123121337
Si       0.123121356   0.123121365   0.123121337


     kinetic energy (Ekin) =     0.00030617 Ry
     temperature           =    32.22658670 K 
     Ekin + Etot (const)   =   -14.44793868 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        2.2 secs

     per-process dynamical memory:     1.0 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 =  3.51E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44810462 Ry
     Harris-Foulkes estimate   =     -14.44810466 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.05E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44810464 Ry
     Harris-Foulkes estimate   =     -14.44810465 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

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

    -4.7636   7.1751   7.5061   7.5061

     highest occupied level (ev):     7.5061

!    total energy              =     -14.44810464 Ry
     Harris-Foulkes estimate   =     -14.44810464 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02184599   -0.02184589   -0.02184613
     atom    2 type  1   force =     0.02184599    0.02184589    0.02184613

     Total force =     0.053512     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123046614  -0.123046623  -0.123046597
Si       0.123046614   0.123046623   0.123046597


     kinetic energy (Ekin) =     0.00016661 Ry
     temperature           =    17.53659766 K 
     Ekin + Etot (const)   =   -14.44793804 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        2.3 secs

     per-process dynamical memory:     1.0 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 =  2.95E-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   7.1664   7.5106   7.5106

     highest occupied level (ev):     7.5106

!    total energy              =     -14.44800287 Ry
     Harris-Foulkes estimate   =     -14.44800287 Ry
     estimated scf accuracy    <          5.3E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.02273988   -0.02273977   -0.02274008
     atom    2 type  1   force =     0.02273988    0.02273977    0.02274008

     Total force =     0.055701     Total SCF correction =     0.000032

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


ATOMIC_POSITIONS (alat)
Si      -0.123006777  -0.123006786  -0.123006761
Si       0.123006777   0.123006786   0.123006761


     kinetic energy (Ekin) =     0.00006530 Ry
     temperature           =     6.87345700 K 
     Ekin + Etot (const)   =   -14.44793757 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        2.3 secs

     per-process dynamical memory:     1.0 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-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -14.44794695 Ry
     Harris-Foulkes estimate   =     -14.44794697 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-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):

    -4.7639   7.1618   7.5130   7.5130

     highest occupied level (ev):     7.5130

!    total energy              =     -14.44794696 Ry
     Harris-Foulkes estimate   =     -14.44794696 Ry
     estimated scf accuracy    <          9.4E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02321678   -0.02321668   -0.02321694
     atom    2 type  1   force =     0.02321678    0.02321668    0.02321694

     Total force =     0.056869     Total SCF correction =     0.000038

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


ATOMIC_POSITIONS (alat)
Si      -0.123002576  -0.123002585  -0.123002562
Si       0.123002576   0.123002585   0.123002562


     kinetic energy (Ekin) =     0.00000965 Ry
     temperature           =     1.01533556 K 
     Ekin + Etot (const)   =   -14.44793731 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        2.4 secs

     per-process dynamical memory:     1.0 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 =  7.54E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -14.44794099 Ry
     Harris-Foulkes estimate   =     -14.44794100 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.41E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -14.44794099 Ry
     Harris-Foulkes estimate   =     -14.44794100 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.76E-10,  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):

    -4.7639   7.1613   7.5132   7.5132

     highest occupied level (ev):     7.5132

!    total energy              =     -14.44794100 Ry
     Harris-Foulkes estimate   =     -14.44794100 Ry
     estimated scf accuracy    <          3.0E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02326705   -0.02326697   -0.02326725
     atom    2 type  1   force =     0.02326705    0.02326697    0.02326725

     Total force =     0.056992     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123034089  -0.123034097  -0.123034077
Si       0.123034089   0.123034097   0.123034077


     kinetic energy (Ekin) =     0.00000371 Ry
     temperature           =     0.39058282 K 
     Ekin + Etot (const)   =   -14.44793729 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
     second order charge density extrapolation

     total cpu time spent up to now is        2.4 secs

     per-process dynamical memory:     1.0 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 =  5.17E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -14.44798513 Ry
     Harris-Foulkes estimate   =     -14.44798567 Ry
     estimated scf accuracy    <       0.00000089 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -14.44798534 Ry
     Harris-Foulkes estimate   =     -14.44798554 Ry
     estimated scf accuracy    <       0.00000046 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.80E-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   7.1650   7.5113   7.5113

     highest occupied level (ev):     7.5113

!    total energy              =     -14.44798542 Ry
     Harris-Foulkes estimate   =     -14.44798542 Ry
     estimated scf accuracy    <          8.0E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02288857   -0.02288851   -0.02288867
     atom    2 type  1   force =     0.02288857    0.02288851    0.02288867

     Total force =     0.056065     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.123100734  -0.123100742  -0.123100724
Si       0.123100734   0.123100742   0.123100724


     kinetic energy (Ekin) =     0.00004793 Ry
     temperature           =     5.04471181 K 
     Ekin + Etot (const)   =   -14.44793749 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     :      0.02s CPU      0.02s WALL (       1 calls)
     electrons    :      0.36s CPU      0.39s WALL (      50 calls)
     update_pot   :      0.18s CPU      0.20s WALL (      49 calls)
     forces       :      0.06s CPU      0.06s WALL (      50 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      :      0.20s CPU      0.23s WALL (     167 calls)
     sum_band     :      0.04s CPU      0.05s WALL (     167 calls)
     v_of_rho     :      0.10s CPU      0.09s WALL (     168 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (     167 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (     335 calls)
     cegterg      :      0.19s CPU      0.22s WALL (     167 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.14s CPU      0.17s WALL (     591 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     423 calls)
     cdiaghg      :      0.01s CPU      0.03s WALL (     492 calls)

     Called by h_psi:
     h_psi:pot    :      0.14s CPU      0.16s WALL (     591 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (     591 calls)
     vloc_psi     :      0.13s CPU      0.15s WALL (     591 calls)
     add_vuspsi   :      0.01s CPU      0.00s WALL (     591 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (     791 calls)
     fft          :      0.05s CPU      0.05s WALL (     869 calls)
     fftw         :      0.14s CPU      0.15s WALL (    4806 calls)


     PWSCF        :     2.39s CPU         2.45s WALL


   This run was terminated on:  10:11:11  12Jul2017            

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