
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:13 

     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-wfc_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 wave-functions extrapolation
     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 =  1.17E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.44803678 Ry
     Harris-Foulkes estimate   =     -14.44803678 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  2.0

     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):

    -4.7637   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    <          6.5E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02244079   -0.02244031   -0.02244020
     atom    2 type  1   force =     0.02244079    0.02244031    0.02244020

     Total force =     0.054968     Total SCF correction =     0.000018

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


ATOMIC_POSITIONS (alat)
Si      -0.123158948  -0.123158947  -0.123158948
Si       0.123158948   0.123158947   0.123158948


     kinetic energy (Ekin) =     0.00009899 Ry
     temperature           =    10.41898756 K 
     Ekin + Etot (const)   =   -14.44793781 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.59E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.44815427 Ry
     Harris-Foulkes estimate   =     -14.44815426 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.44815429 Ry
     Harris-Foulkes estimate   =     -14.44815428 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.09E-10,  avg # of iterations =  1.0

     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   =     -14.44815429 Ry
     estimated scf accuracy    <          4.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02139499   -0.02139630   -0.02139624
     atom    2 type  1   force =     0.02139499    0.02139630    0.02139624

     Total force =     0.052409     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.123279545  -0.123279545  -0.123279546
Si       0.123279545   0.123279545   0.123279546


     kinetic energy (Ekin) =     0.00021593 Ry
     temperature           =    22.72868605 K 
     Ekin + Etot (const)   =   -14.44793836 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  4.85E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.44830657 Ry
     Harris-Foulkes estimate   =     -14.44830655 Ry
     estimated scf accuracy    <       0.00000040 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.96E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.44830661 Ry
     Harris-Foulkes estimate   =     -14.44830660 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-10,  avg # of iterations =  1.0

     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):

    -4.7632   7.1936   7.4967   7.4967

     highest occupied level (ev):     7.4967

!    total energy              =     -14.44830661 Ry
     Harris-Foulkes estimate   =     -14.44830661 Ry
     estimated scf accuracy    <          6.2E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01995791   -0.01995791   -0.01995792
     atom    2 type  1   force =     0.01995791    0.01995791    0.01995792

     Total force =     0.048887     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.123430776  -0.123430777  -0.123430778
Si       0.123430776   0.123430777   0.123430778


     kinetic energy (Ekin) =     0.00036754 Ry
     temperature           =    38.68698010 K 
     Ekin + Etot (const)   =   -14.44793907 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  7.63E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44848264 Ry
     Harris-Foulkes estimate   =     -14.44848261 Ry
     estimated scf accuracy    <       0.00000062 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.79E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44848270 Ry
     Harris-Foulkes estimate   =     -14.44848268 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.05E-10,  avg # of iterations =  1.0

     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   7.2112   7.4877   7.4877

     highest occupied level (ev):     7.4877

!    total energy              =     -14.44848270 Ry
     Harris-Foulkes estimate   =     -14.44848270 Ry
     estimated scf accuracy    <          9.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01816304   -0.01816307   -0.01816306
     atom    2 type  1   force =     0.01816304    0.01816307    0.01816306

     Total force =     0.044490     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123609886  -0.123609889  -0.123609890
Si       0.123609886   0.123609889   0.123609890


     kinetic energy (Ekin) =     0.00054281 Ry
     temperature           =    57.13498562 K 
     Ekin + Etot (const)   =   -14.44793990 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.07E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44866979 Ry
     Harris-Foulkes estimate   =     -14.44866974 Ry
     estimated scf accuracy    <       0.00000088 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44866987 Ry
     Harris-Foulkes estimate   =     -14.44866984 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.47E-10,  avg # of iterations =  1.0

     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   7.2321   7.4770   7.4770

     highest occupied level (ev):     7.4770

!    total energy              =     -14.44866987 Ry
     Harris-Foulkes estimate   =     -14.44866987 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01604755   -0.01604755   -0.01604753
     atom    2 type  1   force =     0.01604755    0.01604755    0.01604753

     Total force =     0.039308     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.123813628  -0.123813632  -0.123813633
Si       0.123813628   0.123813632   0.123813633


     kinetic energy (Ekin) =     0.00072909 Ry
     temperature           =    76.74306239 K 
     Ekin + Etot (const)   =   -14.44794078 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.44E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44885461 Ry
     Harris-Foulkes estimate   =     -14.44885457 Ry
     estimated scf accuracy    <       0.00000115 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44885473 Ry
     Harris-Foulkes estimate   =     -14.44885469 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

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

    -4.7622   7.2559   7.4649   7.4649

     highest occupied level (ev):     7.4649

!    total energy              =     -14.44885473 Ry
     Harris-Foulkes estimate   =     -14.44885473 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01365477   -0.01365473   -0.01365472
     atom    2 type  1   force =     0.01365477    0.01365473    0.01365472

     Total force =     0.033447     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.124038330  -0.124038335  -0.124038336
Si       0.124038330   0.124038335   0.124038336


     kinetic energy (Ekin) =     0.00091308 Ry
     temperature           =    96.10888253 K 
     Ekin + Etot (const)   =   -14.44794166 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.75E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44902404 Ry
     Harris-Foulkes estimate   =     -14.44902400 Ry
     estimated scf accuracy    <       0.00000140 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.75E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44902419 Ry
     Harris-Foulkes estimate   =     -14.44902414 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

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

    -4.7618   7.2821   7.4516   7.4516

     highest occupied level (ev):     7.4516

!    total energy              =     -14.44902420 Ry
     Harris-Foulkes estimate   =     -14.44902419 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01103177   -0.01103172   -0.01103170
     atom    2 type  1   force =     0.01103177    0.01103172    0.01103170

     Total force =     0.027022     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.124279964  -0.124279970  -0.124279972
Si       0.124279964   0.124279970   0.124279972


     kinetic energy (Ekin) =     0.00108173 Ry
     temperature           =   113.86065119 K 
     Ekin + Etot (const)   =   -14.44794247 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.03E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44916621 Ry
     Harris-Foulkes estimate   =     -14.44916618 Ry
     estimated scf accuracy    <       0.00000163 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44916639 Ry
     Harris-Foulkes estimate   =     -14.44916633 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-09,  avg # of iterations =  1.0

     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              =     -14.44916640 Ry
     Harris-Foulkes estimate   =     -14.44916640 Ry
     estimated scf accuracy    <          3.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00822980   -0.00822974   -0.00822973
     atom    2 type  1   force =     0.00822980    0.00822974    0.00822973

     Total force =     0.020159     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.124534231  -0.124534238  -0.124534239
Si       0.124534231   0.124534238   0.124534239


     kinetic energy (Ekin) =     0.00122324 Ry
     temperature           =   128.75558076 K 
     Ekin + Etot (const)   =   -14.44794316 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.25E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44927134 Ry
     Harris-Foulkes estimate   =     -14.44927131 Ry
     estimated scf accuracy    <       0.00000180 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44927154 Ry
     Harris-Foulkes estimate   =     -14.44927147 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-09,  avg # of iterations =  1.0

     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              =     -14.44927154 Ry
     Harris-Foulkes estimate   =     -14.44927154 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00530197   -0.00530189   -0.00530188
     atom    2 type  1   force =     0.00530197    0.00530189    0.00530188

     Total force =     0.012987     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.124796636  -0.124796644  -0.124796645
Si       0.124796636   0.124796644   0.124796645


     kinetic energy (Ekin) =     0.00132785 Ry
     temperature           =   139.76701949 K 
     Ekin + Etot (const)   =   -14.44794369 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.40E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44933234 Ry
     Harris-Foulkes estimate   =     -14.44933231 Ry
     estimated scf accuracy    <       0.00000193 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44933255 Ry
     Harris-Foulkes estimate   =     -14.44933248 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.87E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

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

    -4.7613   7.3711   7.4068   7.4068

     highest occupied level (ev):     7.4068

!    total energy              =     -14.44933256 Ry
     Harris-Foulkes estimate   =     -14.44933255 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00230225   -0.00230217   -0.00230215
     atom    2 type  1   force =     0.00230225    0.00230217    0.00230215

     Total force =     0.005639     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125062575  -0.125062584  -0.125062585
Si       0.125062575   0.125062584   0.125062585


     kinetic energy (Ekin) =     0.00138852 Ry
     temperature           =   146.15313673 K 
     Ekin + Etot (const)   =   -14.44794404 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.48E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44934529 Ry
     Harris-Foulkes estimate   =     -14.44934527 Ry
     estimated scf accuracy    <       0.00000199 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.48E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44934552 Ry
     Harris-Foulkes estimate   =     -14.44934544 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

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

    -4.7612   7.3911   7.3911   7.4023

     highest occupied level (ev):     7.4023

!    total energy              =     -14.44934552 Ry
     Harris-Foulkes estimate   =     -14.44934552 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00071558    0.00071572    0.00071574
     atom    2 type  1   force =    -0.00071558   -0.00071572   -0.00071574

     Total force =     0.001753     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.125327416  -0.125327425  -0.125327426
Si       0.125327416   0.125327425   0.125327426


     kinetic energy (Ekin) =     0.00140135 Ry
     temperature           =   147.50351673 K 
     Ekin + Etot (const)   =   -14.44794417 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.46E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44930967 Ry
     Harris-Foulkes estimate   =     -14.44930965 Ry
     estimated scf accuracy    <       0.00000197 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.47E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44930989 Ry
     Harris-Foulkes estimate   =     -14.44930982 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-09,  avg # of iterations =  1.0

     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              =     -14.44930990 Ry
     Harris-Foulkes estimate   =     -14.44930989 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00369895    0.00369906    0.00369907
     atom    2 type  1   force =    -0.00369895   -0.00369906   -0.00369907

     Total force =     0.009061     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.125586579  -0.125586588  -0.125586589
Si       0.125586579   0.125586588   0.125586589


     kinetic energy (Ekin) =     0.00136580 Ry
     temperature           =   143.76128843 K 
     Ekin + Etot (const)   =   -14.44794410 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.36E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44922826 Ry
     Harris-Foulkes estimate   =     -14.44922825 Ry
     estimated scf accuracy    <       0.00000189 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.37E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44922848 Ry
     Harris-Foulkes estimate   =     -14.44922841 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.81E-09,  avg # of iterations =  1.0

     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              =     -14.44922848 Ry
     Harris-Foulkes estimate   =     -14.44922848 Ry
     estimated scf accuracy    <          4.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00659746    0.00659757    0.00659758
     atom    2 type  1   force =    -0.00659746   -0.00659757   -0.00659758

     Total force =     0.016161     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.125835615  -0.125835624  -0.125835625
Si       0.125835615   0.125835624   0.125835625


     kinetic energy (Ekin) =     0.00128465 Ry
     temperature           =   135.22001850 K 
     Ekin + Etot (const)   =   -14.44794383 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.19E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44910696 Ry
     Harris-Foulkes estimate   =     -14.44910696 Ry
     estimated scf accuracy    <       0.00000175 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44910716 Ry
     Harris-Foulkes estimate   =     -14.44910710 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-09,  avg # of iterations =  1.0

     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   7.4936

     highest occupied level (ev):     7.4936

!    total energy              =     -14.44910716 Ry
     Harris-Foulkes estimate   =     -14.44910716 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00936347    0.00936358    0.00936359
     atom    2 type  1   force =    -0.00936347   -0.00936358   -0.00936359

     Total force =     0.022936     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.126070279  -0.126070288  -0.126070289
Si       0.126070279   0.126070288   0.126070289


     kinetic energy (Ekin) =     0.00116377 Ry
     temperature           =   122.49685815 K 
     Ekin + Etot (const)   =   -14.44794339 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.95E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44895429 Ry
     Harris-Foulkes estimate   =     -14.44895429 Ry
     estimated scf accuracy    <       0.00000156 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44895447 Ry
     Harris-Foulkes estimate   =     -14.44895441 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  1.0

     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              =     -14.44895447 Ry
     Harris-Foulkes estimate   =     -14.44895447 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01195282    0.01195293    0.01195294
     atom    2 type  1   force =    -0.01195282   -0.01195293   -0.01195294

     Total force =     0.029278     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.126286595  -0.126286605  -0.126286606
Si       0.126286595   0.126286605   0.126286606


     kinetic energy (Ekin) =     0.00101165 Ry
     temperature           =   106.48495479 K 
     Ekin + Etot (const)   =   -14.44794281 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.66E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44878077 Ry
     Harris-Foulkes estimate   =     -14.44878078 Ry
     estimated scf accuracy    <       0.00000133 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44878093 Ry
     Harris-Foulkes estimate   =     -14.44878088 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-09,  avg # of iterations =  1.0

     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              =     -14.44878093 Ry
     Harris-Foulkes estimate   =     -14.44878093 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01432524    0.01432534    0.01432535
     atom    2 type  1   force =    -0.01432524   -0.01432534   -0.01432535

     Total force =     0.035090     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.126480924  -0.126480933  -0.126480934
Si       0.126480924   0.126480933   0.126480934


     kinetic energy (Ekin) =     0.00083878 Ry
     temperature           =    88.28881635 K 
     Ekin + Etot (const)   =   -14.44794215 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.34E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44859824 Ry
     Harris-Foulkes estimate   =     -14.44859825 Ry
     estimated scf accuracy    <       0.00000107 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44859837 Ry
     Harris-Foulkes estimate   =     -14.44859833 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-09,  avg # of iterations =  1.0

     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              =     -14.44859837 Ry
     Harris-Foulkes estimate   =     -14.44859837 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01644470    0.01644480    0.01644481
     atom    2 type  1   force =    -0.01644470   -0.01644480   -0.01644481

     Total force =     0.040281     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.126650011  -0.126650019  -0.126650020
Si       0.126650011   0.126650019   0.126650020


     kinetic energy (Ekin) =     0.00065693 Ry
     temperature           =    69.14766530 K 
     Ekin + Etot (const)   =   -14.44794144 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.02E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44841900 Ry
     Harris-Foulkes estimate   =     -14.44841901 Ry
     estimated scf accuracy    <       0.00000082 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44841910 Ry
     Harris-Foulkes estimate   =     -14.44841907 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.63E-10,  avg # of iterations =  1.0

     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):

    -4.7630   7.2984   7.2984   7.5901

     highest occupied level (ev):     7.5901

!    total energy              =     -14.44841910 Ry
     Harris-Foulkes estimate   =     -14.44841910 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 =     0.01827991    0.01828001    0.01828001
     atom    2 type  1   force =    -0.01827991   -0.01828001   -0.01828001

     Total force =     0.044777     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.126791039  -0.126791047  -0.126791047
Si       0.126791039   0.126791047   0.126791047


     kinetic energy (Ekin) =     0.00047837 Ry
     temperature           =    50.35189056 K 
     Ekin + Etot (const)   =   -14.44794073 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  6.83E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44825504 Ry
     Harris-Foulkes estimate   =     -14.44825504 Ry
     estimated scf accuracy    <       0.00000056 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.98E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44825510 Ry
     Harris-Foulkes estimate   =     -14.44825508 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.08E-10,  avg # of iterations =  1.0

     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):

    -4.7633   7.2902   7.2902   7.6069

     highest occupied level (ev):     7.6069

!    total energy              =     -14.44825510 Ry
     Harris-Foulkes estimate   =     -14.44825510 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01980430    0.01980439    0.01980439
     atom    2 type  1   force =    -0.01980430   -0.01980439   -0.01980439

     Total force =     0.048511     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.126901669  -0.126901676  -0.126901676
Si       0.126901669   0.126901676   0.126901676


     kinetic energy (Ekin) =     0.00031502 Ry
     temperature           =    33.15813850 K 
     Ekin + Etot (const)   =   -14.44794009 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  4.21E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44811724 Ry
     Harris-Foulkes estimate   =     -14.44811724 Ry
     estimated scf accuracy    <       0.00000034 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.30E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44811728 Ry
     Harris-Foulkes estimate   =     -14.44811726 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.12E-10,  avg # of iterations =  1.0

     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):

    -4.7635   7.2838   7.2838   7.6200

     highest occupied level (ev):     7.6200

!    total energy              =     -14.44811728 Ry
     Harris-Foulkes estimate   =     -14.44811728 Ry
     estimated scf accuracy    <          6.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02099579    0.02099588    0.02099588
     atom    2 type  1   force =    -0.02099579   -0.02099588   -0.02099588

     Total force =     0.051429     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.126980071  -0.126980077  -0.126980077
Si       0.126980071   0.126980077   0.126980077


     kinetic energy (Ekin) =     0.00017774 Ry
     temperature           =    18.70845754 K 
     Ekin + Etot (const)   =   -14.44793954 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.11E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44801471 Ry
     Harris-Foulkes estimate   =     -14.44801471 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.16E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44801473 Ry
     Harris-Foulkes estimate   =     -14.44801472 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-10,  avg # of iterations =  1.0

     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   7.2793   7.2793   7.6293

     highest occupied level (ev):     7.6293

!    total energy              =     -14.44801473 Ry
     Harris-Foulkes estimate   =     -14.44801473 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 =     0.02183782    0.02183789    0.02183789
     atom    2 type  1   force =    -0.02183782   -0.02183789   -0.02183789

     Total force =     0.053492     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.127024953  -0.127024959  -0.127024958
Si       0.127024953   0.127024959   0.127024958


     kinetic energy (Ekin) =     0.00007560 Ry
     temperature           =     7.95761082 K 
     Ekin + Etot (const)   =   -14.44793913 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  6.92E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44795420 Ry
     Harris-Foulkes estimate   =     -14.44795420 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.08E-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):

    -4.7638   7.2767   7.2767   7.6347

     highest occupied level (ev):     7.6347

!    total energy              =     -14.44795421 Ry
     Harris-Foulkes estimate   =     -14.44795421 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02232178    0.02232185    0.02232184
     atom    2 type  1   force =    -0.02232178   -0.02232185   -0.02232184

     Total force =     0.054677     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.127035573  -0.127035577  -0.127035577
Si       0.127035573   0.127035577   0.127035577


     kinetic energy (Ekin) =     0.00001532 Ry
     temperature           =     1.61277100 K 
     Ekin + Etot (const)   =   -14.44793889 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  3.66E-11,  avg # of iterations =  1.0

     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   7.2761   7.2761   7.6358

     highest occupied level (ev):     7.6358

!    total energy              =     -14.44793970 Ry
     Harris-Foulkes estimate   =     -14.44793970 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.02243226    0.02243231    0.02243230
     atom    2 type  1   force =    -0.02243226   -0.02243231   -0.02243230

     Total force =     0.054948     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.127011761  -0.127011764  -0.127011763
Si       0.127011761   0.127011764   0.127011763


     kinetic energy (Ekin) =     0.00000087 Ry
     temperature           =     0.09114515 K 
     Ekin + Etot (const)   =   -14.44793883 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.22E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -14.44797213 Ry
     Harris-Foulkes estimate   =     -14.44797214 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        1.2 secs

     End of self-consistent calculation

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

    -4.7638   7.2775   7.2775   7.6331

     highest occupied level (ev):     7.6331

!    total energy              =     -14.44797214 Ry
     Harris-Foulkes estimate   =     -14.44797214 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02217351    0.02217355    0.02217354
     atom    2 type  1   force =    -0.02217351   -0.02217355   -0.02217354

     Total force =     0.054314     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.126953914  -0.126953915  -0.126953914
Si       0.126953914   0.126953915   0.126953914


     kinetic energy (Ekin) =     0.00003317 Ry
     temperature           =     3.49146425 K 
     Ekin + Etot (const)   =   -14.44793897 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.15E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44804938 Ry
     Harris-Foulkes estimate   =     -14.44804938 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

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

    -4.7636   7.2808   7.2808   7.6261

     highest occupied level (ev):     7.6261

!    total energy              =     -14.44804939 Ry
     Harris-Foulkes estimate   =     -14.44804939 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02154878    0.02154880    0.02154879
     atom    2 type  1   force =    -0.02154878   -0.02154880   -0.02154879

     Total force =     0.052784     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.126862990  -0.126862990  -0.126862989
Si       0.126862990   0.126862990   0.126862989


     kinetic energy (Ekin) =     0.00011009 Ry
     temperature           =    11.58830087 K 
     Ekin + Etot (const)   =   -14.44793930 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.83E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44816636 Ry
     Harris-Foulkes estimate   =     -14.44816636 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.90E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44816639 Ry
     Harris-Foulkes estimate   =     -14.44816638 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-10,  avg # of iterations =  1.0

     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):

    -4.7634   7.2861   7.2861   7.6153

     highest occupied level (ev):     7.6153

!    total energy              =     -14.44816639 Ry
     Harris-Foulkes estimate   =     -14.44816639 Ry
     estimated scf accuracy    <          4.6E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02057376    0.02057376    0.02057375
     atom    2 type  1   force =    -0.02057376   -0.02057376   -0.02057375

     Total force =     0.050395     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.126740487  -0.126740486  -0.126740485
Si       0.126740487   0.126740486   0.126740485


     kinetic energy (Ekin) =     0.00022658 Ry
     temperature           =    23.84940630 K 
     Ekin + Etot (const)   =   -14.44793981 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  5.17E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44831536 Ry
     Harris-Foulkes estimate   =     -14.44831536 Ry
     estimated scf accuracy    <       0.00000042 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.28E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44831540 Ry
     Harris-Foulkes estimate   =     -14.44831539 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.83E-10,  avg # of iterations =  1.0

     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   7.2932   7.2932   7.6007

     highest occupied level (ev):     7.6007

!    total energy              =     -14.44831541 Ry
     Harris-Foulkes estimate   =     -14.44831541 Ry
     estimated scf accuracy    <          8.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01925101    0.01925100    0.01925099
     atom    2 type  1   force =    -0.01925101   -0.01925100   -0.01925099

     Total force =     0.047155     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.126588435  -0.126588432  -0.126588431
Si       0.126588435   0.126588432   0.126588431


     kinetic energy (Ekin) =     0.00037496 Ry
     temperature           =    39.46740121 K 
     Ekin + Etot (const)   =   -14.44794045 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  7.95E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44848652 Ry
     Harris-Foulkes estimate   =     -14.44848652 Ry
     estimated scf accuracy    <       0.00000065 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.12E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44848659 Ry
     Harris-Foulkes estimate   =     -14.44848656 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.91E-10,  avg # of iterations =  1.0

     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):

    -4.7628   7.3020   7.3020   7.5827

     highest occupied level (ev):     7.5827

!    total energy              =     -14.44848659 Ry
     Harris-Foulkes estimate   =     -14.44848659 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 =     0.01760361    0.01760358    0.01760357
     atom    2 type  1   force =    -0.01760361   -0.01760358   -0.01760357

     Total force =     0.043120     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.126409362  -0.126409358  -0.126409357
Si       0.126409362   0.126409358   0.126409357


     kinetic energy (Ekin) =     0.00054539 Ry
     temperature           =    57.40658979 K 
     Ekin + Etot (const)   =   -14.44794120 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.14E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44866843 Ry
     Harris-Foulkes estimate   =     -14.44866844 Ry
     estimated scf accuracy    <       0.00000092 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44866853 Ry
     Harris-Foulkes estimate   =     -14.44866850 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.57E-10,  avg # of iterations =  1.0

     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):

    -4.7625   7.3124   7.3124   7.5614

     highest occupied level (ev):     7.5614

!    total energy              =     -14.44866854 Ry
     Harris-Foulkes estimate   =     -14.44866853 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01565539    0.01565535    0.01565533
     atom    2 type  1   force =    -0.01565539   -0.01565535   -0.01565533

     Total force =     0.038348     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.126206259  -0.126206254  -0.126206253
Si       0.126206259   0.126206254   0.126206253


     kinetic energy (Ekin) =     0.00072652 Ry
     temperature           =    76.47209727 K 
     Ekin + Etot (const)   =   -14.44794202 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.47E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44884891 Ry
     Harris-Foulkes estimate   =     -14.44884892 Ry
     estimated scf accuracy    <       0.00000118 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44884904 Ry
     Harris-Foulkes estimate   =     -14.44884900 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-09,  avg # of iterations =  1.0

     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):

    -4.7621   7.3243   7.3243   7.5373

     highest occupied level (ev):     7.5373

!    total energy              =     -14.44884905 Ry
     Harris-Foulkes estimate   =     -14.44884905 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01343452    0.01343446    0.01343445
     atom    2 type  1   force =    -0.01343452   -0.01343446   -0.01343445

     Total force =     0.032908     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.125982534  -0.125982529  -0.125982528
Si       0.125982534   0.125982529   0.125982528


     kinetic energy (Ekin) =     0.00090620 Ry
     temperature           =    95.38499590 K 
     Ekin + Etot (const)   =   -14.44794285 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.78E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44901575 Ry
     Harris-Foulkes estimate   =     -14.44901576 Ry
     estimated scf accuracy    <       0.00000142 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.78E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44901591 Ry
     Harris-Foulkes estimate   =     -14.44901586 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-09,  avg # of iterations =  1.0

     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):

    -4.7618   7.3373   7.3373   7.5108

     highest occupied level (ev):     7.5108

!    total energy              =     -14.44901592 Ry
     Harris-Foulkes estimate   =     -14.44901591 Ry
     estimated scf accuracy    <          3.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01097432    0.01097425    0.01097424
     atom    2 type  1   force =    -0.01097432   -0.01097425   -0.01097424

     Total force =     0.026881     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.125741965  -0.125741959  -0.125741957
Si       0.125741965   0.125741959   0.125741957


     kinetic energy (Ekin) =     0.00107227 Ry
     temperature           =   112.86527401 K 
     Ekin + Etot (const)   =   -14.44794364 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.05E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44915753 Ry
     Harris-Foulkes estimate   =     -14.44915754 Ry
     estimated scf accuracy    <       0.00000164 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.05E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44915772 Ry
     Harris-Foulkes estimate   =     -14.44915766 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.56E-09,  avg # of iterations =  1.0

     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   7.3514   7.3514   7.4823

     highest occupied level (ev):     7.4823

!    total energy              =     -14.44915773 Ry
     Harris-Foulkes estimate   =     -14.44915772 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00831260    0.00831252    0.00831251
     atom    2 type  1   force =    -0.00831260   -0.00831252   -0.00831251

     Total force =     0.020361     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125488637  -0.125488629  -0.125488628
Si       0.125488637   0.125488629   0.125488628


     kinetic energy (Ekin) =     0.00121337 Ry
     temperature           =   127.71706222 K 
     Ekin + Etot (const)   =   -14.44794436 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.27E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44926443 Ry
     Harris-Foulkes estimate   =     -14.44926443 Ry
     estimated scf accuracy    <       0.00000181 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.27E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44926464 Ry
     Harris-Foulkes estimate   =     -14.44926457 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-09,  avg # of iterations =  1.0

     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):

    -4.7614   7.3662   7.3662   7.4524

     highest occupied level (ev):     7.4524

!    total energy              =     -14.44926464 Ry
     Harris-Foulkes estimate   =     -14.44926464 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00549112    0.00549103    0.00549102
     atom    2 type  1   force =    -0.00549112   -0.00549103   -0.00549102

     Total force =     0.013450     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125226880  -0.125226872  -0.125226870
Si       0.125226880   0.125226872   0.125226870


     kinetic energy (Ekin) =     0.00131971 Ry
     temperature           =   138.90995549 K 
     Ekin + Etot (const)   =   -14.44794494 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.41E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44932888 Ry
     Harris-Foulkes estimate   =     -14.44932887 Ry
     estimated scf accuracy    <       0.00000193 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.42E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44932910 Ry
     Harris-Foulkes estimate   =     -14.44932903 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-09,  avg # of iterations =  1.0

     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   7.3816   7.3816   7.4215

     highest occupied level (ev):     7.4215

!    total energy              =     -14.44932910 Ry
     Harris-Foulkes estimate   =     -14.44932910 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00255543    0.00255534    0.00255532
     atom    2 type  1   force =    -0.00255543   -0.00255534   -0.00255532

     Total force =     0.006259     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.124961200  -0.124961192  -0.124961190
Si       0.124961200   0.124961192   0.124961190


     kinetic energy (Ekin) =     0.00138375 Ry
     temperature           =   145.65141171 K 
     Ekin + Etot (const)   =   -14.44794535 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.49E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44934613 Ry
     Harris-Foulkes estimate   =     -14.44934611 Ry
     estimated scf accuracy    <       0.00000199 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.48E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44934635 Ry
     Harris-Foulkes estimate   =     -14.44934628 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-09,  avg # of iterations =  1.0

     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):

    -4.7612   7.3903   7.3972   7.3972

     highest occupied level (ev):     7.3972

!    total energy              =     -14.44934636 Ry
     Harris-Foulkes estimate   =     -14.44934636 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00044573   -0.00044589   -0.00044591
     atom    2 type  1   force =     0.00044573    0.00044589    0.00044591

     Total force =     0.001092     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.124696205  -0.124696196  -0.124696195
Si       0.124696205   0.124696196   0.124696195


     kinetic energy (Ekin) =     0.00140080 Ry
     temperature           =   147.44523663 K 
     Ekin + Etot (const)   =   -14.44794556 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.46E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44931465 Ry
     Harris-Foulkes estimate   =     -14.44931463 Ry
     estimated scf accuracy    <       0.00000197 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.46E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44931487 Ry
     Harris-Foulkes estimate   =     -14.44931480 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

    -4.7613   7.3591   7.4128   7.4128

     highest occupied level (ev):     7.4128

!    total energy              =     -14.44931488 Ry
     Harris-Foulkes estimate   =     -14.44931488 Ry
     estimated scf accuracy    <          4.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00346099   -0.00346110   -0.00346111
     atom    2 type  1   force =     0.00346099    0.00346110    0.00346111

     Total force =     0.008478     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.124436522  -0.124436513  -0.124436512
Si       0.124436522   0.124436513   0.124436512


     kinetic energy (Ekin) =     0.00136932 Ry
     temperature           =   144.13166244 K 
     Ekin + Etot (const)   =   -14.44794556 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.36E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44923630 Ry
     Harris-Foulkes estimate   =     -14.44923627 Ry
     estimated scf accuracy    <       0.00000189 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.36E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44923651 Ry
     Harris-Foulkes estimate   =     -14.44923644 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

    -4.7614   7.3286   7.4281   7.4281

     highest occupied level (ev):     7.4281

!    total energy              =     -14.44923651 Ry
     Harris-Foulkes estimate   =     -14.44923651 Ry
     estimated scf accuracy    <          4.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00643733   -0.00643743   -0.00643744
     atom    2 type  1   force =     0.00643733    0.00643743    0.00643744

     Total force =     0.015768     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.124186720  -0.124186711  -0.124186710
Si       0.124186720   0.124186711   0.124186710


     kinetic energy (Ekin) =     0.00129116 Ry
     temperature           =   135.90502754 K 
     Ekin + Etot (const)   =   -14.44794535 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  2.17E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44911622 Ry
     Harris-Foulkes estimate   =     -14.44911618 Ry
     estimated scf accuracy    <       0.00000174 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.18E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44911641 Ry
     Harris-Foulkes estimate   =     -14.44911635 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

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

    -4.7617   7.2994   7.4429   7.4429

     highest occupied level (ev):     7.4429

!    total energy              =     -14.44911641 Ry
     Harris-Foulkes estimate   =     -14.44911641 Ry
     estimated scf accuracy    <          3.8E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00932079   -0.00932090   -0.00932091
     atom    2 type  1   force =     0.00932079    0.00932090    0.00932091

     Total force =     0.022831     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.123951225  -0.123951216  -0.123951215
Si       0.123951225   0.123951216   0.123951215


     kinetic energy (Ekin) =     0.00117147 Ry
     temperature           =   123.30703569 K 
     Ekin + Etot (const)   =   -14.44794494 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.93E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44896259 Ry
     Harris-Foulkes estimate   =     -14.44896256 Ry
     estimated scf accuracy    <       0.00000154 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44896276 Ry
     Harris-Foulkes estimate   =     -14.44896271 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

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

    -4.7620   7.2718   7.4569   7.4569

     highest occupied level (ev):     7.4569

!    total energy              =     -14.44896277 Ry
     Harris-Foulkes estimate   =     -14.44896277 Ry
     estimated scf accuracy    <          3.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01205766   -0.01205776   -0.01205777
     atom    2 type  1   force =     0.01205766    0.01205776    0.01205777

     Total force =     0.029535     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.123734238  -0.123734229  -0.123734228
Si       0.123734238   0.123734229   0.123734228


     kinetic energy (Ekin) =     0.00101840 Ry
     temperature           =   107.19521140 K 
     Ekin + Etot (const)   =   -14.44794437 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.63E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44878609 Ry
     Harris-Foulkes estimate   =     -14.44878605 Ry
     estimated scf accuracy    <       0.00000131 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.63E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44878623 Ry
     Harris-Foulkes estimate   =     -14.44878618 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -4.7623   7.2465   7.4697   7.4697

     highest occupied level (ev):     7.4697

!    total energy              =     -14.44878623 Ry
     Harris-Foulkes estimate   =     -14.44878623 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01459557   -0.01459567   -0.01459568
     atom    2 type  1   force =     0.01459557    0.01459567    0.01459568

     Total force =     0.035752     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.123539654  -0.123539645  -0.123539645
Si       0.123539654   0.123539645   0.123539645


     kinetic energy (Ekin) =     0.00084257 Ry
     temperature           =    88.68730196 K 
     Ekin + Etot (const)   =   -14.44794366 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        2.0 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 =  1.31E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44859911 Ry
     Harris-Foulkes estimate   =     -14.44859908 Ry
     estimated scf accuracy    <       0.00000105 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44859923 Ry
     Harris-Foulkes estimate   =     -14.44859919 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -4.7627   7.2238   7.4813   7.4813

     highest occupied level (ev):     7.4813

!    total energy              =     -14.44859923 Ry
     Harris-Foulkes estimate   =     -14.44859923 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01688474   -0.01688484   -0.01688484
     atom    2 type  1   force =     0.01688474    0.01688484    0.01688484

     Total force =     0.041359     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.123370987  -0.123370979  -0.123370979
Si       0.123370987   0.123370979   0.123370979


     kinetic energy (Ekin) =     0.00065634 Ry
     temperature           =    69.08500421 K 
     Ekin + Etot (const)   =   -14.44794289 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  9.83E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44841497 Ry
     Harris-Foulkes estimate   =     -14.44841495 Ry
     estimated scf accuracy    <       0.00000079 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.83E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44841506 Ry
     Harris-Foulkes estimate   =     -14.44841503 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.87E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -4.7630   7.2041   7.4913   7.4913

     highest occupied level (ev):     7.4913

!    total energy              =     -14.44841506 Ry
     Harris-Foulkes estimate   =     -14.44841506 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01887921   -0.01887929   -0.01887930
     atom    2 type  1   force =     0.01887921    0.01887929    0.01887930

     Total force =     0.046245     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123231299  -0.123231292  -0.123231292
Si       0.123231299   0.123231292   0.123231292


     kinetic energy (Ekin) =     0.00047295 Ry
     temperature           =    49.78198515 K 
     Ekin + Etot (const)   =   -14.44794211 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  6.50E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44824689 Ry
     Harris-Foulkes estimate   =     -14.44824686 Ry
     estimated scf accuracy    <       0.00000053 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.64E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44824694 Ry
     Harris-Foulkes estimate   =     -14.44824692 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.16E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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

    -4.7633   7.1879   7.4996   7.4996

     highest occupied level (ev):     7.4996

!    total energy              =     -14.44824694 Ry
     Harris-Foulkes estimate   =     -14.44824694 Ry
     estimated scf accuracy    <          8.3E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02053853   -0.02053861   -0.02053861
     atom    2 type  1   force =     0.02053853    0.02053861    0.02053861

     Total force =     0.050309     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123123136  -0.123123130  -0.123123130
Si       0.123123136   0.123123130   0.123123130


     kinetic energy (Ekin) =     0.00030556 Ry
     temperature           =    32.16254593 K 
     Ekin + Etot (const)   =   -14.44794138 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  3.89E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44810698 Ry
     Harris-Foulkes estimate   =     -14.44810697 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.97E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44810701 Ry
     Harris-Foulkes estimate   =     -14.44810700 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.10E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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

    -4.7636   7.1753   7.5061   7.5061

     highest occupied level (ev):     7.5061

!    total energy              =     -14.44810701 Ry
     Harris-Foulkes estimate   =     -14.44810701 Ry
     estimated scf accuracy    <          4.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02182751   -0.02182758   -0.02182758
     atom    2 type  1   force =     0.02182751    0.02182758    0.02182758

     Total force =     0.053466     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.123048477  -0.123048472  -0.123048472
Si       0.123048477   0.123048472   0.123048472


     kinetic energy (Ekin) =     0.00016625 Ry
     temperature           =    17.49934446 K 
     Ekin + Etot (const)   =   -14.44794076 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.85E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44800544 Ry
     Harris-Foulkes estimate   =     -14.44800543 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44800546 Ry
     Harris-Foulkes estimate   =     -14.44800545 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-10,  avg # of iterations =  1.0

     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):

    -4.7638   7.1666   7.5105   7.5105

     highest occupied level (ev):     7.5105

!    total energy              =     -14.44800546 Ry
     Harris-Foulkes estimate   =     -14.44800546 Ry
     estimated scf accuracy    <          2.3E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02271931   -0.02271937   -0.02271936
     atom    2 type  1   force =     0.02271931    0.02271937    0.02271936

     Total force =     0.055651     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.123008691  -0.123008687  -0.123008687
Si       0.123008691   0.123008687   0.123008687


     kinetic energy (Ekin) =     0.00006515 Ry
     temperature           =     6.85731602 K 
     Ekin + Etot (const)   =   -14.44794031 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  5.26E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44794967 Ry
     Harris-Foulkes estimate   =     -14.44794967 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.36E-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):

    -4.7639   7.1620   7.5129   7.5129

     highest occupied level (ev):     7.5129

!    total energy              =     -14.44794967 Ry
     Harris-Foulkes estimate   =     -14.44794967 Ry
     estimated scf accuracy    <          3.4E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02319758   -0.02319762   -0.02319762
     atom    2 type  1   force =     0.02319758    0.02319762    0.02319762

     Total force =     0.056822     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.123004512  -0.123004509  -0.123004509
Si       0.123004512   0.123004509   0.123004509


     kinetic energy (Ekin) =     0.00000961 Ry
     temperature           =     1.01194500 K 
     Ekin + Etot (const)   =   -14.44794006 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  5.38E-12,  avg # of iterations =  1.0

     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   7.1616   7.5131   7.5131

     highest occupied level (ev):     7.5131

!    total energy              =     -14.44794375 Ry
     Harris-Foulkes estimate   =     -14.44794375 Ry
     estimated scf accuracy    <          4.3E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.02324470   -0.02324474   -0.02324473
     atom    2 type  1   force =     0.02324470    0.02324474    0.02324473

     Total force =     0.056938     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.123036012  -0.123036010  -0.123036011
Si       0.123036012   0.123036010   0.123036011


     kinetic energy (Ekin) =     0.00000371 Ry
     temperature           =     0.39086322 K 
     Ekin + Etot (const)   =   -14.44794003 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

     second order wave-functions extrapolation
     NEW-OLD atomic charge density approx. for the potential

     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 =  3.40E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -14.44798810 Ry
     Harris-Foulkes estimate   =     -14.44798810 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.52E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

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

    -4.7638   7.1653   7.5112   7.5112

     highest occupied level (ev):     7.5112

!    total energy              =     -14.44798811 Ry
     Harris-Foulkes estimate   =     -14.44798811 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02286340   -0.02286343   -0.02286342
     atom    2 type  1   force =     0.02286340    0.02286343    0.02286342

     Total force =     0.056004     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123102607  -0.123102606  -0.123102607
Si       0.123102607   0.123102606   0.123102607


     kinetic energy (Ekin) =     0.00004787 Ry
     temperature           =     5.03822194 K 
     Ekin + Etot (const)   =   -14.44794024 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      0.38s WALL (      50 calls)
     update_pot   :      0.07s CPU      0.09s 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      0.19s WALL (     196 calls)
     sum_band     :      0.08s CPU      0.07s WALL (     196 calls)
     v_of_rho     :      0.08s CPU      0.11s WALL (     197 calls)
     mix_rho      :      0.01s CPU      0.02s WALL (     196 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.02s WALL (     393 calls)
     cegterg      :      0.17s CPU      0.18s WALL (     196 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.13s CPU      0.14s WALL (     488 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     291 calls)
     cdiaghg      :      0.02s CPU      0.02s WALL (     389 calls)

     Called by h_psi:
     h_psi:pot    :      0.13s CPU      0.14s WALL (     488 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (     488 calls)
     vloc_psi     :      0.12s CPU      0.13s WALL (     488 calls)
     add_vuspsi   :      0.01s CPU      0.00s WALL (     488 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     736 calls)
     fft          :      0.06s CPU      0.06s WALL (     985 calls)
     fftw         :      0.14s CPU      0.14s WALL (    4236 calls)
     davcio       :      0.00s CPU      0.00s WALL (     192 calls)


     PWSCF        :     2.28s CPU         2.36s WALL


   This run was terminated on:  10:11:16  12Jul2017            

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