
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11: 6 

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

     Serial version
     Reading input from md-pot_extrap1.in

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

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         121     121     31                  869      869     113



     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.1800  a.u.
     unit-cell volume          =     263.7445 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =       8.0000  Ry
     charge density cutoff     =      32.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     nstep                     =           50


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

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

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


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

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

     No symmetry found



   Cartesian axes

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

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

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

     Estimated max dynamical RAM per process >       0.74 MB

     Initial potential from superposition of free atoms

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

     total cpu time spent up to now is        0.0 secs

     per-process dynamical memory:     0.7 Mb

     Self-consistent Calculation

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

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.43210225 Ry
     Harris-Foulkes estimate   =     -14.55434296 Ry
     estimated scf accuracy    <       0.32483609 Ry

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

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44687979 Ry
     Harris-Foulkes estimate   =     -14.44915621 Ry
     estimated scf accuracy    <       0.01104147 Ry

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

     total cpu time spent up to now is        0.0 secs

     total energy              =     -14.44790249 Ry
     Harris-Foulkes estimate   =     -14.44786986 Ry
     estimated scf accuracy    <       0.00019990 Ry

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.1 secs

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

     iteration #  9     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.98E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

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

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

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

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

    -4.7639   7.1610   7.5134   7.5134

     highest occupied level (ev):     7.5134

!    total energy              =     -14.44793733 Ry
     Harris-Foulkes estimate   =     -14.44793734 Ry
     estimated scf accuracy    <          7.9E-09 Ry

     convergence has been achieved in  10 iterations

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

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

     Total force =     0.057069     Total SCF correction =     0.000004

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

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


ATOMIC_POSITIONS (alat)
Si      -0.123017881  -0.123017881  -0.123017881
Si       0.123017881   0.123017881   0.123017881


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

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.61E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -14.44796266 Ry
     Harris-Foulkes estimate   =     -14.44796267 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.60E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

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

    -4.7639   7.1631   7.5123   7.5123

     highest occupied level (ev):     7.5123

!    total energy              =     -14.44796266 Ry
     Harris-Foulkes estimate   =     -14.44796266 Ry
     estimated scf accuracy    <          6.4E-10 Ry

     convergence has been achieved in   3 iterations

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

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

     Total force =     0.056541     Total SCF correction =     0.000005

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


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


     kinetic energy (Ekin) =     0.00002521 Ry
     temperature           =     2.65359889 K 
     Ekin + Etot (const)   =   -14.44793745 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  6.91E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.1 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.16E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 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    <          3.6E-09 Ry

     convergence has been achieved in   2 iterations

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

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

     Total force =     0.054971     Total SCF correction =     0.000013

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


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


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

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.03E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.44815429 Ry
     Harris-Foulkes estimate   =     -14.44815429 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.23E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

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

    -4.7635   7.1796   7.5039   7.5039

     highest occupied level (ev):     7.5039

!    total energy              =     -14.44815429 Ry
     Harris-Foulkes estimate   =     -14.44815429 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02139343   -0.02139346   -0.02139325
     atom    2 type  1   force =     0.02139343    0.02139346    0.02139325

     Total force =     0.052403     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123279547  -0.123279545  -0.123279546
Si       0.123279547   0.123279545   0.123279546


     kinetic energy (Ekin) =     0.00021593 Ry
     temperature           =    22.72878920 K 
     Ekin + Etot (const)   =   -14.44793836 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.48E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.2 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.76E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

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

    -4.7632   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    <          2.4E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01995760   -0.01995763   -0.01995734
     atom    2 type  1   force =     0.01995760    0.01995763    0.01995734

     Total force =     0.048886     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123430777  -0.123430775  -0.123430775
Si       0.123430777   0.123430775   0.123430775


     kinetic energy (Ekin) =     0.00036753 Ry
     temperature           =    38.68586711 K 
     Ekin + Etot (const)   =   -14.44793908 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.31E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44848270 Ry
     Harris-Foulkes estimate   =     -14.44848270 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.29E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

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

    -4.7629   7.2112   7.4877   7.4877

     highest occupied level (ev):     7.4877

!    total energy              =     -14.44848270 Ry
     Harris-Foulkes estimate   =     -14.44848270 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01816352   -0.01816356   -0.01816351
     atom    2 type  1   force =     0.01816352    0.01816356    0.01816351

     Total force =     0.044491     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123609887  -0.123609884  -0.123609884
Si       0.123609887   0.123609884   0.123609884


     kinetic energy (Ekin) =     0.00054280 Ry
     temperature           =    57.13367687 K 
     Ekin + Etot (const)   =   -14.44793991 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.62E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44866987 Ry
     Harris-Foulkes estimate   =     -14.44866987 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-10,  avg # of iterations =  2.0

     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   7.4771   7.4771

     highest occupied level (ev):     7.4771

!    total energy              =     -14.44866987 Ry
     Harris-Foulkes estimate   =     -14.44866987 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01604904   -0.01604908   -0.01604906
     atom    2 type  1   force =     0.01604904    0.01604908    0.01604906

     Total force =     0.039312     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.123813631  -0.123813628  -0.123813627
Si       0.123813631   0.123813628   0.123813627


     kinetic energy (Ekin) =     0.00072909 Ry
     temperature           =    76.74277112 K 
     Ekin + Etot (const)   =   -14.44794078 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.4 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 =  3.63E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44885473 Ry
     Harris-Foulkes estimate   =     -14.44885473 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

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

    -4.7622   7.2558   7.4650   7.4650

     highest occupied level (ev):     7.4650

!    total energy              =     -14.44885473 Ry
     Harris-Foulkes estimate   =     -14.44885473 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01365683   -0.01365687   -0.01365687
     atom    2 type  1   force =     0.01365683    0.01365687    0.01365687

     Total force =     0.033452     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.124038338  -0.124038334  -0.124038333
Si       0.124038338   0.124038334   0.124038333


     kinetic energy (Ekin) =     0.00091310 Ry
     temperature           =    96.11106140 K 
     Ekin + Etot (const)   =   -14.44794163 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.4 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 =  3.22E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44902419 Ry
     Harris-Foulkes estimate   =     -14.44902419 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

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

    -4.7618   7.2821   7.4516   7.4516

     highest occupied level (ev):     7.4516

!    total energy              =     -14.44902420 Ry
     Harris-Foulkes estimate   =     -14.44902420 Ry
     estimated scf accuracy    <          9.8E-10 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01103470   -0.01103474   -0.01103474
     atom    2 type  1   force =     0.01103470    0.01103474    0.01103474

     Total force =     0.027029     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.124279982  -0.124279978  -0.124279976
Si       0.124279982   0.124279978   0.124279976


     kinetic energy (Ekin) =     0.00108179 Ry
     temperature           =   113.86685842 K 
     Ekin + Etot (const)   =   -14.44794241 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.5 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 =  2.74E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

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

    -4.7616   7.3102   7.4374   7.4374

     highest occupied level (ev):     7.4374

!    total energy              =     -14.44916640 Ry
     Harris-Foulkes estimate   =     -14.44916640 Ry
     estimated scf accuracy    <          8.4E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00823362   -0.00823366   -0.00823368
     atom    2 type  1   force =     0.00823362    0.00823366    0.00823368

     Total force =     0.020168     Total SCF correction =     0.000033

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


ATOMIC_POSITIONS (alat)
Si      -0.124534265  -0.124534260  -0.124534258
Si       0.124534265   0.124534260   0.124534258


     kinetic energy (Ekin) =     0.00122335 Ry
     temperature           =   128.76767476 K 
     Ekin + Etot (const)   =   -14.44794305 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.5 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 =  1.33E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

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

    -4.7614   7.3402   7.4223   7.4223

     highest occupied level (ev):     7.4223

!    total energy              =     -14.44927155 Ry
     Harris-Foulkes estimate   =     -14.44927155 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00530260   -0.00530265   -0.00530267
     atom    2 type  1   force =     0.00530260    0.00530265    0.00530267

     Total force =     0.012989     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.124796686  -0.124796682  -0.124796679
Si       0.124796686   0.124796682   0.124796679


     kinetic energy (Ekin) =     0.00132801 Ry
     temperature           =   139.78346035 K 
     Ekin + Etot (const)   =   -14.44794355 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.6 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 =  2.80E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

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

    -4.7613   7.3708   7.4069   7.4069

     highest occupied level (ev):     7.4069

!    total energy              =     -14.44933256 Ry
     Harris-Foulkes estimate   =     -14.44933256 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00230966   -0.00230971   -0.00230970
     atom    2 type  1   force =     0.00230966    0.00230971    0.00230970

     Total force =     0.005658     Total SCF correction =     0.000042

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


ATOMIC_POSITIONS (alat)
Si      -0.125062653  -0.125062649  -0.125062645
Si       0.125062653   0.125062649   0.125062645


     kinetic energy (Ekin) =     0.00138875 Ry
     temperature           =   146.17693808 K 
     Ekin + Etot (const)   =   -14.44794382 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.6 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 =  9.93E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

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

    -4.7612   7.3911   7.3911   7.4024

     highest occupied level (ev):     7.4024

!    total energy              =     -14.44934552 Ry
     Harris-Foulkes estimate   =     -14.44934552 Ry
     estimated scf accuracy    <          5.8E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00071286    0.00071276    0.00071286
     atom    2 type  1   force =    -0.00071286   -0.00071276   -0.00071286

     Total force =     0.001746     Total SCF correction =     0.000034

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


ATOMIC_POSITIONS (alat)
Si      -0.125327526  -0.125327522  -0.125327518
Si       0.125327526   0.125327522   0.125327518


     kinetic energy (Ekin) =     0.00140166 Ry
     temperature           =   147.53625838 K 
     Ekin + Etot (const)   =   -14.44794386 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.6 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 =  5.01E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44930986 Ry
     Harris-Foulkes estimate   =     -14.44930989 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.77E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44930987 Ry
     Harris-Foulkes estimate   =     -14.44930988 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.74E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

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

    -4.7613   7.3756   7.3756   7.4335

     highest occupied level (ev):     7.4335

!    total energy              =     -14.44930987 Ry
     Harris-Foulkes estimate   =     -14.44930987 Ry
     estimated scf accuracy    <          5.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00369334    0.00369242    0.00369334
     atom    2 type  1   force =    -0.00369334   -0.00369242   -0.00369334

     Total force =     0.009046     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.125586730  -0.125586727  -0.125586721
Si       0.125586730   0.125586727   0.125586721


     kinetic energy (Ekin) =     0.00136617 Ry
     temperature           =   143.80106149 K 
     Ekin + Etot (const)   =   -14.44794370 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.7 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 =  1.53E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44922842 Ry
     Harris-Foulkes estimate   =     -14.44922843 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

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

    -4.7615   7.3604   7.3604   7.4641

     highest occupied level (ev):     7.4641

!    total energy              =     -14.44922842 Ry
     Harris-Foulkes estimate   =     -14.44922842 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.00659189    0.00659154    0.00659141
     atom    2 type  1   force =    -0.00659189   -0.00659154   -0.00659141

     Total force =     0.016146     Total SCF correction =     0.000023

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


ATOMIC_POSITIONS (alat)
Si      -0.125835815  -0.125835814  -0.125835806
Si       0.125835815   0.125835814   0.125835806


     kinetic energy (Ekin) =     0.00128511 Ry
     temperature           =   135.26832589 K 
     Ekin + Etot (const)   =   -14.44794331 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.7 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 =  2.43E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44910705 Ry
     Harris-Foulkes estimate   =     -14.44910706 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.15E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44910705 Ry
     Harris-Foulkes estimate   =     -14.44910706 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.24E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

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

    -4.7617   7.3458   7.3459   7.4935

     highest occupied level (ev):     7.4935

!    total energy              =     -14.44910706 Ry
     Harris-Foulkes estimate   =     -14.44910706 Ry
     estimated scf accuracy    <          3.2E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00935857    0.00935832    0.00935839
     atom    2 type  1   force =    -0.00935857   -0.00935832   -0.00935839

     Total force =     0.022923     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.126070536  -0.126070537  -0.126070527
Si       0.126070536   0.126070537   0.126070527


     kinetic energy (Ekin) =     0.00116429 Ry
     temperature           =   122.55142302 K 
     Ekin + Etot (const)   =   -14.44794276 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.8 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 =  2.72E-10,  avg # of iterations =  3.0

     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    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

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

    -4.7620   7.3321   7.3321   7.5213

     highest occupied level (ev):     7.5213

!    total energy              =     -14.44895429 Ry
     Harris-Foulkes estimate   =     -14.44895429 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01194845    0.01194844    0.01194810
     atom    2 type  1   force =    -0.01194845   -0.01194844   -0.01194810

     Total force =     0.029267     Total SCF correction =     0.000023

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


ATOMIC_POSITIONS (alat)
Si      -0.126286916  -0.126286920  -0.126286908
Si       0.126286916   0.126286920   0.126286908


     kinetic energy (Ekin) =     0.00101220 Ry
     temperature           =   106.54285108 K 
     Ekin + Etot (const)   =   -14.44794208 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.8 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 =  2.39E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44878065 Ry
     Harris-Foulkes estimate   =     -14.44878066 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.30E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

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

    -4.7623   7.3195   7.3195   7.5469

     highest occupied level (ev):     7.5469

!    total energy              =     -14.44878066 Ry
     Harris-Foulkes estimate   =     -14.44878066 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01432127    0.01432128    0.01432107
     atom    2 type  1   force =    -0.01432127   -0.01432128   -0.01432107

     Total force =     0.035080     Total SCF correction =     0.000023

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


ATOMIC_POSITIONS (alat)
Si      -0.126481314  -0.126481320  -0.126481308
Si       0.126481314   0.126481320   0.126481308


     kinetic energy (Ekin) =     0.00083934 Ry
     temperature           =    88.34725917 K 
     Ekin + Etot (const)   =   -14.44794132 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.9 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 =  2.16E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44859798 Ry
     Harris-Foulkes estimate   =     -14.44859799 Ry
     estimated scf accuracy    <       0.00000002 Ry

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

     total cpu time spent up to now is        0.9 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              =     -14.44859799 Ry
     Harris-Foulkes estimate   =     -14.44859799 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01644116    0.01644144    0.01644149
     atom    2 type  1   force =    -0.01644116   -0.01644144   -0.01644149

     Total force =     0.040273     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.126650476  -0.126650484  -0.126650470
Si       0.126650476   0.126650484   0.126650470


     kinetic energy (Ekin) =     0.00065747 Ry
     temperature           =    69.20377849 K 
     Ekin + Etot (const)   =   -14.44794052 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.9 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 =  2.56E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44841858 Ry
     Harris-Foulkes estimate   =     -14.44841858 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.55E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

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

    -4.7629   7.2984   7.2984   7.5901

     highest occupied level (ev):     7.5901

!    total energy              =     -14.44841859 Ry
     Harris-Foulkes estimate   =     -14.44841859 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01827774    0.01827774    0.01827760
     atom    2 type  1   force =    -0.01827774   -0.01827774   -0.01827760

     Total force =     0.044771     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.126791583  -0.126791593  -0.126791578
Si       0.126791583   0.126791593   0.126791578


     kinetic energy (Ekin) =     0.00047885 Ry
     temperature           =    50.40261567 K 
     Ekin + Etot (const)   =   -14.44793974 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.53E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44825445 Ry
     Harris-Foulkes estimate   =     -14.44825445 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.98E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

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

    -4.7632   7.2902   7.2902   7.6068

     highest occupied level (ev):     7.6068

!    total energy              =     -14.44825445 Ry
     Harris-Foulkes estimate   =     -14.44825445 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01980305    0.01980319    0.01980296
     atom    2 type  1   force =    -0.01980305   -0.01980319   -0.01980296

     Total force =     0.048507     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.126902293  -0.126902304  -0.126902289
Si       0.126902293   0.126902304   0.126902289


     kinetic energy (Ekin) =     0.00031542 Ry
     temperature           =    33.20075314 K 
     Ekin + Etot (const)   =   -14.44793903 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.89E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44811648 Ry
     Harris-Foulkes estimate   =     -14.44811648 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.41E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

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

    -4.7635   7.2838   7.2838   7.6200

     highest occupied level (ev):     7.6200

!    total energy              =     -14.44811648 Ry
     Harris-Foulkes estimate   =     -14.44811648 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02099604    0.02099619    0.02099598
     atom    2 type  1   force =    -0.02099604   -0.02099619   -0.02099598

     Total force =     0.051430     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.126980775  -0.126980788  -0.126980772
Si       0.126980775   0.126980788   0.126980772


     kinetic energy (Ekin) =     0.00017805 Ry
     temperature           =    18.74079681 K 
     Ekin + Etot (const)   =   -14.44793843 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        1.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.73E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44801379 Ry
     Harris-Foulkes estimate   =     -14.44801379 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.75E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

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

    -4.7637   7.2793   7.2793   7.6293

     highest occupied level (ev):     7.6293

!    total energy              =     -14.44801379 Ry
     Harris-Foulkes estimate   =     -14.44801379 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 =     0.02183968    0.02183984    0.02183965
     atom    2 type  1   force =    -0.02183968   -0.02183984   -0.02183965

     Total force =     0.053496     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.127025735  -0.127025749  -0.127025733
Si       0.127025735   0.127025749   0.127025733


     kinetic energy (Ekin) =     0.00007580 Ry
     temperature           =     7.97829515 K 
     Ekin + Etot (const)   =   -14.44793799 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        1.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.37E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44795314 Ry
     Harris-Foulkes estimate   =     -14.44795314 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        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              =     -14.44795314 Ry
     Harris-Foulkes estimate   =     -14.44795314 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02232211    0.02232228    0.02232209
     atom    2 type  1   force =    -0.02232211   -0.02232228   -0.02232209

     Total force =     0.054678     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.127036431  -0.127036446  -0.127036431
Si       0.127036431   0.127036446   0.127036431


     kinetic energy (Ekin) =     0.00001541 Ry
     temperature           =     1.62189447 K 
     Ekin + Etot (const)   =   -14.44793773 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  3.81E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -14.44793851 Ry
     Harris-Foulkes estimate   =     -14.44793851 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-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   7.2760   7.2760   7.6360

     highest occupied level (ev):     7.6360

!    total energy              =     -14.44793852 Ry
     Harris-Foulkes estimate   =     -14.44793852 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02243667    0.02243684    0.02243666
     atom    2 type  1   force =    -0.02243667   -0.02243684   -0.02243666

     Total force =     0.054959     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.127012689  -0.127012704  -0.127012689
Si       0.127012689   0.127012704   0.127012689


     kinetic energy (Ekin) =     0.00000085 Ry
     temperature           =     0.08909212 K 
     Ekin + Etot (const)   =   -14.44793767 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  4.87E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -14.44797087 Ry
     Harris-Foulkes estimate   =     -14.44797087 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.31E-10,  avg # of iterations =  2.0

     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   7.2774   7.2774   7.6331

     highest occupied level (ev):     7.6331

!    total energy              =     -14.44797087 Ry
     Harris-Foulkes estimate   =     -14.44797087 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02218198    0.02218217    0.02218199
     atom    2 type  1   force =    -0.02218198   -0.02218217   -0.02218199

     Total force =     0.054335     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.126954898  -0.126954914  -0.126954900
Si       0.126954898   0.126954914   0.126954900


     kinetic energy (Ekin) =     0.00003307 Ry
     temperature           =     3.48039355 K 
     Ekin + Etot (const)   =   -14.44793781 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  6.75E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44804809 Ry
     Harris-Foulkes estimate   =     -14.44804809 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.19E-10,  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   7.6263

     highest occupied level (ev):     7.6263

!    total energy              =     -14.44804809 Ry
     Harris-Foulkes estimate   =     -14.44804809 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02156129    0.02156148    0.02156131
     atom    2 type  1   force =    -0.02156129   -0.02156148   -0.02156131

     Total force =     0.052814     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.126864012  -0.126864028  -0.126864015
Si       0.126864012   0.126864028   0.126864015


     kinetic energy (Ekin) =     0.00010995 Ry
     temperature           =    11.57316222 K 
     Ekin + Etot (const)   =   -14.44793814 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  8.97E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44816509 Ry
     Harris-Foulkes estimate   =     -14.44816509 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.84E-10,  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):

    -4.7634   7.2860   7.2860   7.6154

     highest occupied level (ev):     7.6154

!    total energy              =     -14.44816509 Ry
     Harris-Foulkes estimate   =     -14.44816509 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02058337    0.02058356    0.02058341
     atom    2 type  1   force =    -0.02058337   -0.02058356   -0.02058341

     Total force =     0.050419     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.126741532  -0.126741548  -0.126741536
Si       0.126741532   0.126741548   0.126741536


     kinetic energy (Ekin) =     0.00022645 Ry
     temperature           =    23.83531989 K 
     Ekin + Etot (const)   =   -14.44793865 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  6.18E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44831416 Ry
     Harris-Foulkes estimate   =     -14.44831416 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        1.4 secs

     End of self-consistent calculation

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

    -4.7631   7.2931   7.2931   7.6009

     highest occupied level (ev):     7.6009

!    total energy              =     -14.44831417 Ry
     Harris-Foulkes estimate   =     -14.44831417 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 =     0.01926214    0.01926233    0.01926219
     atom    2 type  1   force =    -0.01926214   -0.01926233   -0.01926219

     Total force =     0.047183     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.126589485  -0.126589501  -0.126589491
Si       0.126589485   0.126589501   0.126589491


     kinetic energy (Ekin) =     0.00037487 Ry
     temperature           =    39.45850563 K 
     Ekin + Etot (const)   =   -14.44793929 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  6.68E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44848545 Ry
     Harris-Foulkes estimate   =     -14.44848545 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.12E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

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

    -4.7628   7.3019   7.3019   7.5828

     highest occupied level (ev):     7.5828

!    total energy              =     -14.44848545 Ry
     Harris-Foulkes estimate   =     -14.44848545 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01761586    0.01761605    0.01761593
     atom    2 type  1   force =    -0.01761586   -0.01761605   -0.01761593

     Total force =     0.043150     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.126410399  -0.126410414  -0.126410406
Si       0.126410399   0.126410414   0.126410406


     kinetic energy (Ekin) =     0.00054541 Ry
     temperature           =    57.40840792 K 
     Ekin + Etot (const)   =   -14.44794004 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  6.90E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44866753 Ry
     Harris-Foulkes estimate   =     -14.44866753 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.57E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     End of self-consistent calculation

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

    -4.7625   7.3124   7.3124   7.5615

     highest occupied level (ev):     7.5615

!    total energy              =     -14.44866753 Ry
     Harris-Foulkes estimate   =     -14.44866753 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01566837    0.01566854    0.01566844
     atom    2 type  1   force =    -0.01566837   -0.01566854   -0.01566844

     Total force =     0.038380     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.126207264  -0.126207278  -0.126207271
Si       0.126207264   0.126207278   0.126207271


     kinetic energy (Ekin) =     0.00072669 Ry
     temperature           =    76.48983239 K 
     Ekin + Etot (const)   =   -14.44794085 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  3.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44884821 Ry
     Harris-Foulkes estimate   =     -14.44884821 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.06E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     End of self-consistent calculation

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

    -4.7622   7.3242   7.3242   7.5375

     highest occupied level (ev):     7.5375

!    total energy              =     -14.44884821 Ry
     Harris-Foulkes estimate   =     -14.44884821 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01344804    0.01344820    0.01344813
     atom    2 type  1   force =    -0.01344804   -0.01344820   -0.01344813

     Total force =     0.032941     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.125983486  -0.125983498  -0.125983494
Si       0.125983486   0.125983498   0.125983494


     kinetic energy (Ekin) =     0.00090656 Ry
     temperature           =    95.42315334 K 
     Ekin + Etot (const)   =   -14.44794165 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        1.5 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.82E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44901527 Ry
     Harris-Foulkes estimate   =     -14.44901527 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

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

    -4.7618   7.3372   7.3372   7.5110

     highest occupied level (ev):     7.5110

!    total energy              =     -14.44901527 Ry
     Harris-Foulkes estimate   =     -14.44901527 Ry
     estimated scf accuracy    <          9.6E-10 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.01098838    0.01098852    0.01098847
     atom    2 type  1   force =    -0.01098838   -0.01098852   -0.01098847

     Total force =     0.026916     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.125742841  -0.125742852  -0.125742850
Si       0.125742841   0.125742852   0.125742850


     kinetic energy (Ekin) =     0.00107286 Ry
     temperature           =   112.92755961 K 
     Ekin + Etot (const)   =   -14.44794241 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  2.34E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

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

    -4.7616   7.3512   7.3512   7.4826

     highest occupied level (ev):     7.4826

!    total energy              =     -14.44915727 Ry
     Harris-Foulkes estimate   =     -14.44915727 Ry
     estimated scf accuracy    <          7.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00832645    0.00832657    0.00832654
     atom    2 type  1   force =    -0.00832645   -0.00832657   -0.00832654

     Total force =     0.020396     Total SCF correction =     0.000027

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


ATOMIC_POSITIONS (alat)
Si      -0.125489416  -0.125489426  -0.125489425
Si       0.125489416   0.125489426   0.125489425


     kinetic energy (Ekin) =     0.00121421 Ry
     temperature           =   127.80568513 K 
     Ekin + Etot (const)   =   -14.44794306 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  1.26E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

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

    -4.7614   7.3662   7.3662   7.4525

     highest occupied level (ev):     7.4525

!    total energy              =     -14.44926438 Ry
     Harris-Foulkes estimate   =     -14.44926438 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00550096    0.00550107    0.00550107
     atom    2 type  1   force =    -0.00550096   -0.00550107   -0.00550107

     Total force =     0.013475     Total SCF correction =     0.000018

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


ATOMIC_POSITIONS (alat)
Si      -0.125227547  -0.125227555  -0.125227557
Si       0.125227547   0.125227555   0.125227557


     kinetic energy (Ekin) =     0.00132077 Ry
     temperature           =   139.02221766 K 
     Ekin + Etot (const)   =   -14.44794361 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  2.25E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

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

    -4.7613   7.3814   7.3814   7.4218

     highest occupied level (ev):     7.4218

!    total energy              =     -14.44932900 Ry
     Harris-Foulkes estimate   =     -14.44932900 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.00257022    0.00257030    0.00257033
     atom    2 type  1   force =    -0.00257022   -0.00257030   -0.00257033

     Total force =     0.006296     Total SCF correction =     0.000033

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


ATOMIC_POSITIONS (alat)
Si      -0.124961734  -0.124961739  -0.124961743
Si       0.124961734   0.124961739   0.124961743


     kinetic energy (Ekin) =     0.00138505 Ry
     temperature           =   145.78748254 K 
     Ekin + Etot (const)   =   -14.44794395 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        1.7 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.24E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

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

    -4.7612   7.3902   7.3972   7.3972

     highest occupied level (ev):     7.3972

!    total energy              =     -14.44934637 Ry
     Harris-Foulkes estimate   =     -14.44934637 Ry
     estimated scf accuracy    <          3.3E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00043715   -0.00043711   -0.00043705
     atom    2 type  1   force =     0.00043715    0.00043711    0.00043705

     Total force =     0.001071     Total SCF correction =     0.000034

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


ATOMIC_POSITIONS (alat)
Si      -0.124696591  -0.124696594  -0.124696600
Si       0.124696591   0.124696594   0.124696600


     kinetic energy (Ekin) =     0.00140229 Ry
     temperature           =   147.60233550 K 
     Ekin + Etot (const)   =   -14.44794409 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

    -4.7613   7.3594   7.4126   7.4126

     highest occupied level (ev):     7.4126

!    total energy              =     -14.44931496 Ry
     Harris-Foulkes estimate   =     -14.44931497 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00344621   -0.00344630   -0.00344612
     atom    2 type  1   force =     0.00344621    0.00344630    0.00344612

     Total force =     0.008441     Total SCF correction =     0.000037

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


ATOMIC_POSITIONS (alat)
Si      -0.124436738  -0.124436739  -0.124436747
Si       0.124436738   0.124436739   0.124436747


     kinetic energy (Ekin) =     0.00137098 Ry
     temperature           =   144.30689643 K 
     Ekin + Etot (const)   =   -14.44794398 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        1.8 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 =  8.81E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44923660 Ry
     Harris-Foulkes estimate   =     -14.44923660 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-10,  avg # of iterations =  2.0

     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   7.3287   7.4281   7.4281

     highest occupied level (ev):     7.4281

!    total energy              =     -14.44923660 Ry
     Harris-Foulkes estimate   =     -14.44923660 Ry
     estimated scf accuracy    <          2.3E-10 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.00642795   -0.00642803   -0.00642783
     atom    2 type  1   force =     0.00642795    0.00642803    0.00642783

     Total force =     0.015745     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.124186751  -0.124186751  -0.124186760
Si       0.124186751   0.124186751   0.124186760


     kinetic energy (Ekin) =     0.00129296 Ry
     temperature           =   136.09511712 K 
     Ekin + Etot (const)   =   -14.44794364 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.27E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

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

    -4.7617   7.2994   7.4429   7.4429

     highest occupied level (ev):     7.4429

!    total energy              =     -14.44911644 Ry
     Harris-Foulkes estimate   =     -14.44911644 Ry
     estimated scf accuracy    <          4.2E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.00931197   -0.00931160   -0.00931192
     atom    2 type  1   force =     0.00931197    0.00931160    0.00931192

     Total force =     0.022809     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.123951058  -0.123951056  -0.123951066
Si       0.123951058   0.123951056   0.123951066


     kinetic energy (Ekin) =     0.00117333 Ry
     temperature           =   123.50254650 K 
     Ekin + Etot (const)   =   -14.44794311 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.07E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44896265 Ry
     Harris-Foulkes estimate   =     -14.44896265 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

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

    -4.7620   7.2719   7.4568   7.4568

     highest occupied level (ev):     7.4568

!    total energy              =     -14.44896265 Ry
     Harris-Foulkes estimate   =     -14.44896265 Ry
     estimated scf accuracy    <          9.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01205127   -0.01205251   -0.01205115
     atom    2 type  1   force =     0.01205127    0.01205251    0.01205115

     Total force =     0.029520     Total SCF correction =     0.000020

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


ATOMIC_POSITIONS (alat)
Si      -0.123733863  -0.123733860  -0.123733870
Si       0.123733863   0.123733860   0.123733870


     kinetic energy (Ekin) =     0.00102024 Ry
     temperature           =   107.38851961 K 
     Ekin + Etot (const)   =   -14.44794241 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  5.26E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44878586 Ry
     Harris-Foulkes estimate   =     -14.44878593 Ry
     estimated scf accuracy    <       0.00000012 Ry

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

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44878588 Ry
     Harris-Foulkes estimate   =     -14.44878594 Ry
     estimated scf accuracy    <       0.00000016 Ry

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

     total cpu time spent up to now is        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              =     -14.44878590 Ry
     Harris-Foulkes estimate   =     -14.44878590 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01459489   -0.01459390   -0.01459441
     atom    2 type  1   force =     0.01459489    0.01459390    0.01459441

     Total force =     0.035749     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123539070  -0.123539065  -0.123539076
Si       0.123539070   0.123539065   0.123539076


     kinetic energy (Ekin) =     0.00084429 Ry
     temperature           =    88.86799340 K 
     Ekin + Etot (const)   =   -14.44794162 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  4.18E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44859862 Ry
     Harris-Foulkes estimate   =     -14.44859864 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.02E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44859863 Ry
     Harris-Foulkes estimate   =     -14.44859864 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -4.7627   7.2238   7.4813   7.4813

     highest occupied level (ev):     7.4813

!    total energy              =     -14.44859863 Ry
     Harris-Foulkes estimate   =     -14.44859863 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01688519   -0.01688511   -0.01688556
     atom    2 type  1   force =     0.01688519    0.01688511    0.01688556

     Total force =     0.041360     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123370194  -0.123370188  -0.123370200
Si       0.123370194   0.123370188   0.123370200


     kinetic energy (Ekin) =     0.00065786 Ry
     temperature           =    69.24493576 K 
     Ekin + Etot (const)   =   -14.44794078 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        2.1 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.66E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44841415 Ry
     Harris-Foulkes estimate   =     -14.44841415 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.28E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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

    -4.7630   7.2041   7.4913   7.4913

     highest occupied level (ev):     7.4913

!    total energy              =     -14.44841415 Ry
     Harris-Foulkes estimate   =     -14.44841415 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.01888239   -0.01888251   -0.01888178
     atom    2 type  1   force =     0.01888239    0.01888251    0.01888178

     Total force =     0.046252     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.123230303  -0.123230294  -0.123230306
Si       0.123230303   0.123230294   0.123230306


     kinetic energy (Ekin) =     0.00047422 Ry
     temperature           =    49.91605224 K 
     Ekin + Etot (const)   =   -14.44793993 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        2.1 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.66E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44824569 Ry
     Harris-Foulkes estimate   =     -14.44824569 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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

    -4.7633   7.1878   7.4996   7.4996

     highest occupied level (ev):     7.4996

!    total energy              =     -14.44824569 Ry
     Harris-Foulkes estimate   =     -14.44824569 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 =    -0.02054396   -0.02054375   -0.02054417
     atom    2 type  1   force =     0.02054396    0.02054375    0.02054417

     Total force =     0.050322     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.123121945  -0.123121934  -0.123121947
Si       0.123121945   0.123121934   0.123121947


     kinetic energy (Ekin) =     0.00030655 Ry
     temperature           =    32.26699714 K 
     Ekin + Etot (const)   =   -14.44793914 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        2.2 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.83E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44810542 Ry
     Harris-Foulkes estimate   =     -14.44810542 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.63E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

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

    -4.7636   7.1752   7.5061   7.5061

     highest occupied level (ev):     7.5061

!    total energy              =     -14.44810543 Ry
     Harris-Foulkes estimate   =     -14.44810543 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02183578   -0.02183574   -0.02183570
     atom    2 type  1   force =     0.02183578    0.02183574    0.02183570

     Total force =     0.053486     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123047104  -0.123047091  -0.123047104
Si       0.123047104   0.123047091   0.123047104


     kinetic energy (Ekin) =     0.00016695 Ry
     temperature           =    17.57241922 K 
     Ekin + Etot (const)   =   -14.44793848 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  4.67E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44800355 Ry
     Harris-Foulkes estimate   =     -14.44800354 Ry
     estimated scf accuracy    <       0.00000003 Ry

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

    -4.7638   7.1665   7.5106   7.5106

     highest occupied level (ev):     7.5106

!    total energy              =     -14.44800355 Ry
     Harris-Foulkes estimate   =     -14.44800355 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02273040   -0.02273057   -0.02273039
     atom    2 type  1   force =     0.02273040    0.02273057    0.02273039

     Total force =     0.055678     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123007152  -0.123007137  -0.123007151
Si       0.123007152   0.123007137   0.123007151


     kinetic energy (Ekin) =     0.00006555 Ry
     temperature           =     6.89952822 K 
     Ekin + Etot (const)   =   -14.44793800 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  3.84E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44794748 Ry
     Harris-Foulkes estimate   =     -14.44794748 Ry
     estimated scf accuracy    <       0.00000003 Ry

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

    -4.7639   7.1619   7.5129   7.5129

     highest occupied level (ev):     7.5129

!    total energy              =     -14.44794749 Ry
     Harris-Foulkes estimate   =     -14.44794749 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02320878   -0.02320893   -0.02320879
     atom    2 type  1   force =     0.02320878    0.02320893    0.02320879

     Total force =     0.056850     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123002825  -0.123002808  -0.123002822
Si       0.123002825   0.123002808   0.123002822


     kinetic energy (Ekin) =     0.00000975 Ry
     temperature           =     1.02661054 K 
     Ekin + Etot (const)   =   -14.44793773 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  4.18E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -14.44794134 Ry
     Harris-Foulkes estimate   =     -14.44794134 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.28E-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):

    -4.7639   7.1614   7.5132   7.5132

     highest occupied level (ev):     7.5132

!    total energy              =     -14.44794134 Ry
     Harris-Foulkes estimate   =     -14.44794134 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02326128   -0.02326146   -0.02326131
     atom    2 type  1   force =     0.02326128    0.02326146    0.02326131

     Total force =     0.056978     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.123034203  -0.123034184  -0.123034198
Si       0.123034203   0.123034184   0.123034198


     kinetic energy (Ekin) =     0.00000364 Ry
     temperature           =     0.38304414 K 
     Ekin + Etot (const)   =   -14.44793770 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        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 =  5.43E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -14.44798557 Ry
     Harris-Foulkes estimate   =     -14.44798556 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.29E-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   7.1651   7.5113   7.5113

     highest occupied level (ev):     7.5113

!    total energy              =     -14.44798557 Ry
     Harris-Foulkes estimate   =     -14.44798557 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02288478   -0.02288498   -0.02288483
     atom    2 type  1   force =     0.02288478    0.02288498    0.02288483

     Total force =     0.056056     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.123100707  -0.123100687  -0.123100701
Si       0.123100707   0.123100687   0.123100701


     kinetic energy (Ekin) =     0.00004765 Ry
     temperature           =     5.01603511 K 
     Ekin + Etot (const)   =   -14.44793791 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    :      0.31s CPU      0.34s WALL (      50 calls)
     update_pot   :      0.17s CPU      0.17s WALL (      49 calls)
     forces       :      0.08s 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      :      0.18s CPU      0.19s WALL (     152 calls)
     sum_band     :      0.05s CPU      0.05s WALL (     152 calls)
     v_of_rho     :      0.10s CPU      0.08s WALL (     153 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (     152 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (     305 calls)
     cegterg      :      0.16s CPU      0.18s WALL (     152 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.12s CPU      0.14s WALL (     504 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     351 calls)
     cdiaghg      :      0.03s CPU      0.02s WALL (     405 calls)

     Called by h_psi:
     h_psi:pot    :      0.12s CPU      0.14s WALL (     504 calls)
     h_psi:calbec :      0.00s CPU      0.00s WALL (     504 calls)
     vloc_psi     :      0.11s CPU      0.13s WALL (     504 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     504 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (     704 calls)
     fft          :      0.04s CPU      0.05s WALL (     809 calls)
     fftw         :      0.12s CPU      0.13s WALL (    4084 calls)


     PWSCF        :     2.34s CPU         2.38s WALL


   This run was terminated on:  10:11: 8  12Jul2017            

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