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

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

     Serial version
     Reading input from md-wfc_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        0.0 secs

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

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

     total cpu time spent up to now is        0.1 secs

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

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

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

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

    -4.7639   7.1610   7.5134   7.5134

     highest occupied level (ev):     7.5134

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

     convergence has been achieved in  10 iterations

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

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

     Total force =     0.057069     Total SCF correction =     0.000004

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

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


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


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

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

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

     total cpu time spent up to now is        0.1 secs

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

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

     total cpu time spent up to now is        0.1 secs

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

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

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

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

    -4.7639   7.1631   7.5123   7.5123

     highest occupied level (ev):     7.5123

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

     convergence has been achieved in   3 iterations

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

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

     Total force =     0.056541     Total SCF correction =     0.000005

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


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


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

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.17E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

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

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

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

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

    -4.7637   7.1694   7.5091   7.5091

     highest occupied level (ev):     7.5091

!    total energy              =     -14.44803679 Ry
     Harris-Foulkes estimate   =     -14.44803679 Ry
     estimated scf accuracy    <          6.5E-09 Ry

     convergence has been achieved in   2 iterations

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

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

     Total force =     0.054968     Total SCF correction =     0.000018

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


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


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

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.2 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.89E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.44815426 Ry
     Harris-Foulkes estimate   =     -14.44815426 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.71E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

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

    -4.7635   7.1795   7.5039   7.5039

     highest occupied level (ev):     7.5039

!    total energy              =     -14.44815429 Ry
     Harris-Foulkes estimate   =     -14.44815429 Ry
     estimated scf accuracy    <          5.8E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02139472   -0.02139498   -0.02139494
     atom    2 type  1   force =     0.02139472    0.02139498    0.02139494

     Total force =     0.052407     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.123279545  -0.123279543  -0.123279544
Si       0.123279545   0.123279543   0.123279544


     kinetic energy (Ekin) =     0.00021593 Ry
     temperature           =    22.72836371 K 
     Ekin + Etot (const)   =   -14.44793836 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.2 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 =  5.29E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.44830656 Ry
     Harris-Foulkes estimate   =     -14.44830655 Ry
     estimated scf accuracy    <       0.00000041 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.16E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -14.44830661 Ry
     Harris-Foulkes estimate   =     -14.44830659 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.21E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

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

    -4.7632   7.1936   7.4967   7.4967

     highest occupied level (ev):     7.4967

!    total energy              =     -14.44830661 Ry
     Harris-Foulkes estimate   =     -14.44830661 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01995813   -0.01995814   -0.01995814
     atom    2 type  1   force =     0.01995813    0.01995814    0.01995814

     Total force =     0.048887     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.123430775  -0.123430774  -0.123430775
Si       0.123430775   0.123430774   0.123430775


     kinetic energy (Ekin) =     0.00036754 Ry
     temperature           =    38.68623641 K 
     Ekin + Etot (const)   =   -14.44793907 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.3 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 =  8.18E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44848262 Ry
     Harris-Foulkes estimate   =     -14.44848261 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.06E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.53E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

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

    -4.7629   7.2112   7.4877   7.4877

     highest occupied level (ev):     7.4877

!    total energy              =     -14.44848270 Ry
     Harris-Foulkes estimate   =     -14.44848270 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01816327   -0.01816331   -0.01816330
     atom    2 type  1   force =     0.01816327    0.01816331    0.01816330

     Total force =     0.044491     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123609886  -0.123609884  -0.123609885
Si       0.123609886   0.123609884   0.123609885


     kinetic energy (Ekin) =     0.00054280 Ry
     temperature           =    57.13432480 K 
     Ekin + Etot (const)   =   -14.44793990 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.14E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44866976 Ry
     Harris-Foulkes estimate   =     -14.44866974 Ry
     estimated scf accuracy    <       0.00000090 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.13E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -14.44866987 Ry
     Harris-Foulkes estimate   =     -14.44866983 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.08E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

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

    -4.7625   7.2321   7.4770   7.4770

     highest occupied level (ev):     7.4770

!    total energy              =     -14.44866987 Ry
     Harris-Foulkes estimate   =     -14.44866987 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01604785   -0.01604789   -0.01604788
     atom    2 type  1   force =     0.01604785    0.01604789    0.01604788

     Total force =     0.039309     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.123813629  -0.123813626  -0.123813628
Si       0.123813629   0.123813626   0.123813628


     kinetic energy (Ekin) =     0.00072909 Ry
     temperature           =    76.74264341 K 
     Ekin + Etot (const)   =   -14.44794078 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.4 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.47E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44885459 Ry
     Harris-Foulkes estimate   =     -14.44885457 Ry
     estimated scf accuracy    <       0.00000116 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.46E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

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

    -4.7622   7.2559   7.4649   7.4649

     highest occupied level (ev):     7.4649

!    total energy              =     -14.44885473 Ry
     Harris-Foulkes estimate   =     -14.44885473 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01365483   -0.01365486   -0.01365485
     atom    2 type  1   force =     0.01365483    0.01365486    0.01365485

     Total force =     0.033447     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.124038331  -0.124038328  -0.124038330
Si       0.124038331   0.124038328   0.124038330


     kinetic energy (Ekin) =     0.00091308 Ry
     temperature           =    96.10871660 K 
     Ekin + Etot (const)   =   -14.44794166 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.4 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.76E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44902403 Ry
     Harris-Foulkes estimate   =     -14.44902400 Ry
     estimated scf accuracy    <       0.00000141 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

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

    -4.7618   7.2821   7.4516   7.4516

     highest occupied level (ev):     7.4516

!    total energy              =     -14.44902419 Ry
     Harris-Foulkes estimate   =     -14.44902419 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01103171   -0.01103174   -0.01103172
     atom    2 type  1   force =     0.01103171    0.01103174    0.01103172

     Total force =     0.027022     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.124279966  -0.124279963  -0.124279965
Si       0.124279966   0.124279963   0.124279965


     kinetic energy (Ekin) =     0.00108173 Ry
     temperature           =   113.86054715 K 
     Ekin + Etot (const)   =   -14.44794247 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.5 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.03E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

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

    -4.7616   7.3104   7.4373   7.4373

     highest occupied level (ev):     7.4373

!    total energy              =     -14.44916640 Ry
     Harris-Foulkes estimate   =     -14.44916639 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00822975   -0.00822978   -0.00822976
     atom    2 type  1   force =     0.00822975    0.00822978    0.00822976

     Total force =     0.020159     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.124534234  -0.124534231  -0.124534232
Si       0.124534234   0.124534231   0.124534232


     kinetic energy (Ekin) =     0.00122323 Ry
     temperature           =   128.75546909 K 
     Ekin + Etot (const)   =   -14.44794316 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.6 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 =  2.25E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44927133 Ry
     Harris-Foulkes estimate   =     -14.44927130 Ry
     estimated scf accuracy    <       0.00000181 Ry

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

     total cpu time spent up to now is        0.6 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

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

    -4.7614   7.3402   7.4223   7.4223

     highest occupied level (ev):     7.4223

!    total energy              =     -14.44927154 Ry
     Harris-Foulkes estimate   =     -14.44927154 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00530192   -0.00530195   -0.00530194
     atom    2 type  1   force =     0.00530192    0.00530195    0.00530194

     Total force =     0.012987     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.124796640  -0.124796636  -0.124796638
Si       0.124796640   0.124796636   0.124796638


     kinetic energy (Ekin) =     0.00132785 Ry
     temperature           =   139.76692906 K 
     Ekin + Etot (const)   =   -14.44794369 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.40E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44933233 Ry
     Harris-Foulkes estimate   =     -14.44933231 Ry
     estimated scf accuracy    <       0.00000193 Ry

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

     total cpu time spent up to now is        0.6 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

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

    -4.7613   7.3711   7.4068   7.4068

     highest occupied level (ev):     7.4068

!    total energy              =     -14.44933256 Ry
     Harris-Foulkes estimate   =     -14.44933255 Ry
     estimated scf accuracy    <          4.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00230223   -0.00230226   -0.00230225
     atom    2 type  1   force =     0.00230223    0.00230226    0.00230225

     Total force =     0.005639     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125062579  -0.125062576  -0.125062577
Si       0.125062579   0.125062576   0.125062577


     kinetic energy (Ekin) =     0.00138852 Ry
     temperature           =   146.15311028 K 
     Ekin + Etot (const)   =   -14.44794404 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.7 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 =  2.48E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

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

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

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

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

    -4.7612   7.3911   7.3911   7.4023

     highest occupied level (ev):     7.4023

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

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00071563    0.00071555    0.00071559
     atom    2 type  1   force =    -0.00071563   -0.00071555   -0.00071559

     Total force =     0.001753     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.125327420  -0.125327417  -0.125327418
Si       0.125327420   0.125327417   0.125327418


     kinetic energy (Ekin) =     0.00140135 Ry
     temperature           =   147.50361182 K 
     Ekin + Etot (const)   =   -14.44794417 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.46E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

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

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

     total cpu time spent up to now is        0.7 secs

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

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

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

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

    -4.7613   7.3756   7.3756   7.4335

     highest occupied level (ev):     7.4335

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

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00369901    0.00369897    0.00369899
     atom    2 type  1   force =    -0.00369901   -0.00369897   -0.00369899

     Total force =     0.009061     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.125586583  -0.125586580  -0.125586582
Si       0.125586583   0.125586580   0.125586582


     kinetic energy (Ekin) =     0.00136580 Ry
     temperature           =   143.76148863 K 
     Ekin + Etot (const)   =   -14.44794410 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.36E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

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

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

     total cpu time spent up to now is        0.8 secs

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

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

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

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

    -4.7615   7.3604   7.3604   7.4641

     highest occupied level (ev):     7.4641

!    total energy              =     -14.44922848 Ry
     Harris-Foulkes estimate   =     -14.44922848 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00659752    0.00659748    0.00659750
     atom    2 type  1   force =    -0.00659752   -0.00659748   -0.00659750

     Total force =     0.016161     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.125835620  -0.125835617  -0.125835618
Si       0.125835620   0.125835617   0.125835618


     kinetic energy (Ekin) =     0.00128465 Ry
     temperature           =   135.22027259 K 
     Ekin + Etot (const)   =   -14.44794383 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.8 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 =  2.18E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44910697 Ry
     Harris-Foulkes estimate   =     -14.44910696 Ry
     estimated scf accuracy    <       0.00000175 Ry

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

     total cpu time spent up to now is        0.8 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

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

    -4.7617   7.3458   7.3458   7.4936

     highest occupied level (ev):     7.4936

!    total energy              =     -14.44910717 Ry
     Harris-Foulkes estimate   =     -14.44910716 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00936350    0.00936347    0.00936348
     atom    2 type  1   force =    -0.00936350   -0.00936347   -0.00936348

     Total force =     0.022936     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.126070284  -0.126070281  -0.126070282
Si       0.126070284   0.126070281   0.126070282


     kinetic energy (Ekin) =     0.00116378 Ry
     temperature           =   122.49717879 K 
     Ekin + Etot (const)   =   -14.44794339 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.9 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.93E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44895429 Ry
     Harris-Foulkes estimate   =     -14.44895429 Ry
     estimated scf accuracy    <       0.00000155 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.94E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

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

    -4.7620   7.3321   7.3321   7.5213

     highest occupied level (ev):     7.5213

!    total energy              =     -14.44895447 Ry
     Harris-Foulkes estimate   =     -14.44895447 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01195281    0.01195277    0.01195279
     atom    2 type  1   force =    -0.01195281   -0.01195277   -0.01195279

     Total force =     0.029278     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.126286601  -0.126286598  -0.126286599
Si       0.126286601   0.126286598   0.126286599


     kinetic energy (Ekin) =     0.00101166 Ry
     temperature           =   106.48537808 K 
     Ekin + Etot (const)   =   -14.44794281 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        0.9 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.64E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44878078 Ry
     Harris-Foulkes estimate   =     -14.44878078 Ry
     estimated scf accuracy    <       0.00000132 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

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

    -4.7623   7.3195   7.3195   7.5470

     highest occupied level (ev):     7.5470

!    total energy              =     -14.44878093 Ry
     Harris-Foulkes estimate   =     -14.44878093 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01432516    0.01432513    0.01432514
     atom    2 type  1   force =    -0.01432516   -0.01432513   -0.01432514

     Total force =     0.035089     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.126480930  -0.126480927  -0.126480928
Si       0.126480930   0.126480927   0.126480928


     kinetic energy (Ekin) =     0.00083879 Ry
     temperature           =    88.28938199 K 
     Ekin + Etot (const)   =   -14.44794215 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  1.30E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

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

    -4.7626   7.3082   7.3082   7.5700

     highest occupied level (ev):     7.5700

!    total energy              =     -14.44859837 Ry
     Harris-Foulkes estimate   =     -14.44859837 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01644452    0.01644450    0.01644450
     atom    2 type  1   force =    -0.01644452   -0.01644450   -0.01644450

     Total force =     0.040281     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.126650017  -0.126650015  -0.126650016
Si       0.126650017   0.126650015   0.126650016


     kinetic energy (Ekin) =     0.00065694 Ry
     temperature           =    69.14841871 K 
     Ekin + Etot (const)   =   -14.44794143 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  9.83E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44841901 Ry
     Harris-Foulkes estimate   =     -14.44841901 Ry
     estimated scf accuracy    <       0.00000081 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.55E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

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

    -4.7630   7.2984   7.2984   7.5901

     highest occupied level (ev):     7.5901

!    total energy              =     -14.44841910 Ry
     Harris-Foulkes estimate   =     -14.44841910 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01827963    0.01827961    0.01827962
     atom    2 type  1   force =    -0.01827963   -0.01827961   -0.01827962

     Total force =     0.044776     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.126791046  -0.126791045  -0.126791045
Si       0.126791046   0.126791045   0.126791045


     kinetic energy (Ekin) =     0.00047837 Ry
     temperature           =    50.35284405 K 
     Ekin + Etot (const)   =   -14.44794073 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  6.82E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.02E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.24E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

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

    -4.7633   7.2902   7.2902   7.6068

     highest occupied level (ev):     7.6068

!    total energy              =     -14.44825510 Ry
     Harris-Foulkes estimate   =     -14.44825510 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01980380    0.01980379    0.01980379
     atom    2 type  1   force =    -0.01980380   -0.01980379   -0.01980379

     Total force =     0.048509     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.126901678  -0.126901677  -0.126901677
Si       0.126901678   0.126901677   0.126901677


     kinetic energy (Ekin) =     0.00031503 Ry
     temperature           =    33.15928679 K 
     Ekin + Etot (const)   =   -14.44794007 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.17E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44811723 Ry
     Harris-Foulkes estimate   =     -14.44811723 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.31E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44811727 Ry
     Harris-Foulkes estimate   =     -14.44811726 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.22E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

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

    -4.7635   7.2838   7.2838   7.6200

     highest occupied level (ev):     7.6200

!    total energy              =     -14.44811727 Ry
     Harris-Foulkes estimate   =     -14.44811727 Ry
     estimated scf accuracy    <          7.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02099529    0.02099528    0.02099528
     atom    2 type  1   force =    -0.02099529   -0.02099528   -0.02099528

     Total force =     0.051428     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.126980083  -0.126980082  -0.126980082
Si       0.126980083   0.126980082   0.126980082


     kinetic energy (Ekin) =     0.00017775 Ry
     temperature           =    18.70966438 K 
     Ekin + Etot (const)   =   -14.44793952 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  1.91E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44801470 Ry
     Harris-Foulkes estimate   =     -14.44801470 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44801472 Ry
     Harris-Foulkes estimate   =     -14.44801471 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.2 secs

     End of self-consistent calculation

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

    -4.7637   7.2793   7.2793   7.6293

     highest occupied level (ev):     7.6293

!    total energy              =     -14.44801472 Ry
     Harris-Foulkes estimate   =     -14.44801472 Ry
     estimated scf accuracy    <          4.0E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02183737    0.02183737    0.02183737
     atom    2 type  1   force =    -0.02183737   -0.02183737   -0.02183737

     Total force =     0.053490     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.127024969  -0.127024968  -0.127024968
Si       0.127024969   0.127024968   0.127024968


     kinetic energy (Ekin) =     0.00007561 Ry
     temperature           =     7.95860890 K 
     Ekin + Etot (const)   =   -14.44793911 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  5.92E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -14.44795419 Ry
     Harris-Foulkes estimate   =     -14.44795419 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.29E-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   7.2767   7.2767   7.6347

     highest occupied level (ev):     7.6347

!    total energy              =     -14.44795419 Ry
     Harris-Foulkes estimate   =     -14.44795419 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02232267    0.02232267    0.02232267
     atom    2 type  1   force =    -0.02232267   -0.02232267   -0.02232267

     Total force =     0.054679     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.127035590  -0.127035591  -0.127035590
Si       0.127035590   0.127035591   0.127035590


     kinetic energy (Ekin) =     0.00001533 Ry
     temperature           =     1.61318956 K 
     Ekin + Etot (const)   =   -14.44793887 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  4.20E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.2 secs

     End of self-consistent calculation

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

    -4.7638   7.2761   7.2761   7.6358

     highest occupied level (ev):     7.6358

!    total energy              =     -14.44793968 Ry
     Harris-Foulkes estimate   =     -14.44793968 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.02243314    0.02243314    0.02243314
     atom    2 type  1   force =    -0.02243314   -0.02243314   -0.02243314

     Total force =     0.054950     Total SCF correction =     0.000018

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


ATOMIC_POSITIONS (alat)
Si      -0.127011779  -0.127011779  -0.127011779
Si       0.127011779   0.127011779   0.127011779


     kinetic energy (Ekin) =     0.00000087 Ry
     temperature           =     0.09108164 K 
     Ekin + Etot (const)   =   -14.44793881 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.27E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44797211 Ry
     Harris-Foulkes estimate   =     -14.44797211 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-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):

    -4.7638   7.2775   7.2775   7.6331

     highest occupied level (ev):     7.6331

!    total energy              =     -14.44797211 Ry
     Harris-Foulkes estimate   =     -14.44797211 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02217391    0.02217392    0.02217391
     atom    2 type  1   force =    -0.02217391   -0.02217392   -0.02217391

     Total force =     0.054315     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.126953931  -0.126953932  -0.126953932
Si       0.126953931   0.126953932   0.126953932


     kinetic energy (Ekin) =     0.00003317 Ry
     temperature           =     3.49123315 K 
     Ekin + Etot (const)   =   -14.44793895 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44804936 Ry
     Harris-Foulkes estimate   =     -14.44804936 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

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

    -4.7636   7.2808   7.2808   7.6261

     highest occupied level (ev):     7.6261

!    total energy              =     -14.44804937 Ry
     Harris-Foulkes estimate   =     -14.44804937 Ry
     estimated scf accuracy    <          7.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02154844    0.02154845    0.02154844
     atom    2 type  1   force =    -0.02154844   -0.02154845   -0.02154844

     Total force =     0.052783     Total SCF correction =     0.000018

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


ATOMIC_POSITIONS (alat)
Si      -0.126863008  -0.126863010  -0.126863009
Si       0.126863008   0.126863010   0.126863009


     kinetic energy (Ekin) =     0.00011009 Ry
     temperature           =    11.58788895 K 
     Ekin + Etot (const)   =   -14.44793928 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.15E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44816633 Ry
     Harris-Foulkes estimate   =     -14.44816634 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.05E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44816636 Ry
     Harris-Foulkes estimate   =     -14.44816635 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 =  1.0

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

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

    -4.7634   7.2861   7.2861   7.6153

     highest occupied level (ev):     7.6153

!    total energy              =     -14.44816636 Ry
     Harris-Foulkes estimate   =     -14.44816636 Ry
     estimated scf accuracy    <          7.3E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02057383    0.02057385    0.02057384
     atom    2 type  1   force =    -0.02057383   -0.02057385   -0.02057384

     Total force =     0.050395     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.126740505  -0.126740507  -0.126740506
Si       0.126740505   0.126740507   0.126740506


     kinetic energy (Ekin) =     0.00022657 Ry
     temperature           =    23.84872658 K 
     Ekin + Etot (const)   =   -14.44793979 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.58E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44831532 Ry
     Harris-Foulkes estimate   =     -14.44831534 Ry
     estimated scf accuracy    <       0.00000044 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.48E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44831538 Ry
     Harris-Foulkes estimate   =     -14.44831537 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.03E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

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

    -4.7631   7.2932   7.2932   7.6008

     highest occupied level (ev):     7.6008

!    total energy              =     -14.44831538 Ry
     Harris-Foulkes estimate   =     -14.44831538 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 =     0.01925115    0.01925117    0.01925116
     atom    2 type  1   force =    -0.01925115   -0.01925117   -0.01925116

     Total force =     0.047156     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.126588453  -0.126588455  -0.126588454
Si       0.126588453   0.126588455   0.126588454


     kinetic energy (Ekin) =     0.00037495 Ry
     temperature           =    39.46663377 K 
     Ekin + Etot (const)   =   -14.44794043 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  8.47E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44848648 Ry
     Harris-Foulkes estimate   =     -14.44848650 Ry
     estimated scf accuracy    <       0.00000067 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.39E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44848656 Ry
     Harris-Foulkes estimate   =     -14.44848654 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.20E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     End of self-consistent calculation

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

    -4.7628   7.3020   7.3020   7.5827

     highest occupied level (ev):     7.5827

!    total energy              =     -14.44848656 Ry
     Harris-Foulkes estimate   =     -14.44848656 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01760379    0.01760382    0.01760380
     atom    2 type  1   force =    -0.01760379   -0.01760382   -0.01760380

     Total force =     0.043120     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.126409380  -0.126409383  -0.126409381
Si       0.126409380   0.126409383   0.126409381


     kinetic energy (Ekin) =     0.00054538 Ry
     temperature           =    57.40586203 K 
     Ekin + Etot (const)   =   -14.44794118 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.17E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44866840 Ry
     Harris-Foulkes estimate   =     -14.44866842 Ry
     estimated scf accuracy    <       0.00000093 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44866851 Ry
     Harris-Foulkes estimate   =     -14.44866848 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.62E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     End of self-consistent calculation

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

    -4.7625   7.3124   7.3124   7.5614

     highest occupied level (ev):     7.5614

!    total energy              =     -14.44866851 Ry
     Harris-Foulkes estimate   =     -14.44866851 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01565545    0.01565548    0.01565547
     atom    2 type  1   force =    -0.01565545   -0.01565548   -0.01565547

     Total force =     0.038348     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.126206277  -0.126206280  -0.126206278
Si       0.126206277   0.126206280   0.126206278


     kinetic energy (Ekin) =     0.00072651 Ry
     temperature           =    76.47145830 K 
     Ekin + Etot (const)   =   -14.44794200 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.5 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.50E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44884888 Ry
     Harris-Foulkes estimate   =     -14.44884890 Ry
     estimated scf accuracy    <       0.00000119 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44884903 Ry
     Harris-Foulkes estimate   =     -14.44884898 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

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

    -4.7622   7.3243   7.3243   7.5373

     highest occupied level (ev):     7.5373

!    total energy              =     -14.44884903 Ry
     Harris-Foulkes estimate   =     -14.44884903 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01343464    0.01343468    0.01343466
     atom    2 type  1   force =    -0.01343464   -0.01343468   -0.01343466

     Total force =     0.032908     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.125982552  -0.125982555  -0.125982554
Si       0.125982552   0.125982555   0.125982554


     kinetic energy (Ekin) =     0.00090620 Ry
     temperature           =    95.38448559 K 
     Ekin + Etot (const)   =   -14.44794283 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  1.79E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44901572 Ry
     Harris-Foulkes estimate   =     -14.44901574 Ry
     estimated scf accuracy    <       0.00000143 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44901590 Ry
     Harris-Foulkes estimate   =     -14.44901584 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

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

    -4.7618   7.3373   7.3373   7.5108

     highest occupied level (ev):     7.5108

!    total energy              =     -14.44901590 Ry
     Harris-Foulkes estimate   =     -14.44901590 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01097444    0.01097447    0.01097445
     atom    2 type  1   force =    -0.01097444   -0.01097447   -0.01097445

     Total force =     0.026882     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.125741983  -0.125741986  -0.125741984
Si       0.125741983   0.125741986   0.125741984


     kinetic energy (Ekin) =     0.00107227 Ry
     temperature           =   112.86499562 K 
     Ekin + Etot (const)   =   -14.44794363 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.6 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.05E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44915751 Ry
     Harris-Foulkes estimate   =     -14.44915753 Ry
     estimated scf accuracy    <       0.00000165 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44915771 Ry
     Harris-Foulkes estimate   =     -14.44915765 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

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

    -4.7616   7.3514   7.3514   7.4823

     highest occupied level (ev):     7.4823

!    total energy              =     -14.44915771 Ry
     Harris-Foulkes estimate   =     -14.44915771 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00831275    0.00831279    0.00831277
     atom    2 type  1   force =    -0.00831275   -0.00831279   -0.00831277

     Total force =     0.020362     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125488653  -0.125488656  -0.125488655
Si       0.125488653   0.125488656   0.125488655


     kinetic energy (Ekin) =     0.00121337 Ry
     temperature           =   127.71709544 K 
     Ekin + Etot (const)   =   -14.44794434 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  2.26E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44926442 Ry
     Harris-Foulkes estimate   =     -14.44926442 Ry
     estimated scf accuracy    <       0.00000182 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.28E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44926463 Ry
     Harris-Foulkes estimate   =     -14.44926456 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.74E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

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

    -4.7614   7.3662   7.3662   7.4524

     highest occupied level (ev):     7.4524

!    total energy              =     -14.44926464 Ry
     Harris-Foulkes estimate   =     -14.44926463 Ry
     estimated scf accuracy    <          4.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00549128    0.00549132    0.00549130
     atom    2 type  1   force =    -0.00549128   -0.00549132   -0.00549130

     Total force =     0.013451     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125226895  -0.125226898  -0.125226897
Si       0.125226895   0.125226898   0.125226897


     kinetic energy (Ekin) =     0.00131971 Ry
     temperature           =   138.91037986 K 
     Ekin + Etot (const)   =   -14.44794493 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.7 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.41E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44932887 Ry
     Harris-Foulkes estimate   =     -14.44932887 Ry
     estimated scf accuracy    <       0.00000194 Ry

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

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44932909 Ry
     Harris-Foulkes estimate   =     -14.44932902 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

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

    -4.7613   7.3816   7.3816   7.4215

     highest occupied level (ev):     7.4215

!    total energy              =     -14.44932910 Ry
     Harris-Foulkes estimate   =     -14.44932910 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00255561    0.00255564    0.00255563
     atom    2 type  1   force =    -0.00255561   -0.00255564   -0.00255563

     Total force =     0.006260     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.124961214  -0.124961217  -0.124961216
Si       0.124961214   0.124961217   0.124961216


     kinetic energy (Ekin) =     0.00138376 Ry
     temperature           =   145.65227577 K 
     Ekin + Etot (const)   =   -14.44794534 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  2.49E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

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

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

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

    -4.7612   7.3903   7.3972   7.3972

     highest occupied level (ev):     7.3972

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

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00044559   -0.00044549   -0.00044553
     atom    2 type  1   force =     0.00044559    0.00044549    0.00044553

     Total force =     0.001091     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.124696217  -0.124696220  -0.124696219
Si       0.124696217   0.124696220   0.124696219


     kinetic energy (Ekin) =     0.00140081 Ry
     temperature           =   147.44659556 K 
     Ekin + Etot (const)   =   -14.44794555 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.8 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.46E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44931466 Ry
     Harris-Foulkes estimate   =     -14.44931464 Ry
     estimated scf accuracy    <       0.00000197 Ry

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

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44931488 Ry
     Harris-Foulkes estimate   =     -14.44931481 Ry
     estimated scf accuracy    <       0.00000015 Ry

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

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

    -4.7613   7.3591   7.4128   7.4128

     highest occupied level (ev):     7.4128

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

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00346086   -0.00346082   -0.00346084
     atom    2 type  1   force =     0.00346086    0.00346082    0.00346084

     Total force =     0.008477     Total SCF correction =     0.000016

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


ATOMIC_POSITIONS (alat)
Si      -0.124436533  -0.124436535  -0.124436534
Si       0.124436533   0.124436535   0.124436534


     kinetic energy (Ekin) =     0.00136933 Ry
     temperature           =   144.13345940 K 
     Ekin + Etot (const)   =   -14.44794555 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.35E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44923631 Ry
     Harris-Foulkes estimate   =     -14.44923627 Ry
     estimated scf accuracy    <       0.00000188 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.35E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

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

    -4.7614   7.3286   7.4281   7.4281

     highest occupied level (ev):     7.4281

!    total energy              =     -14.44923652 Ry
     Harris-Foulkes estimate   =     -14.44923652 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00643721   -0.00643718   -0.00643719
     atom    2 type  1   force =     0.00643721    0.00643718    0.00643719

     Total force =     0.015768     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.124186729  -0.124186731  -0.124186730
Si       0.124186729   0.124186731   0.124186730


     kinetic energy (Ekin) =     0.00129118 Ry
     temperature           =   135.90713136 K 
     Ekin + Etot (const)   =   -14.44794534 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.16E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44911623 Ry
     Harris-Foulkes estimate   =     -14.44911619 Ry
     estimated scf accuracy    <       0.00000173 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44911642 Ry
     Harris-Foulkes estimate   =     -14.44911636 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

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

    -4.7617   7.2994   7.4429   7.4429

     highest occupied level (ev):     7.4429

!    total energy              =     -14.44911642 Ry
     Harris-Foulkes estimate   =     -14.44911642 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00932066   -0.00932063   -0.00932064
     atom    2 type  1   force =     0.00932066    0.00932063    0.00932064

     Total force =     0.022831     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.123951231  -0.123951234  -0.123951233
Si       0.123951231   0.123951234   0.123951233


     kinetic energy (Ekin) =     0.00117149 Ry
     temperature           =   123.30937605 K 
     Ekin + Etot (const)   =   -14.44794493 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        2.0 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.91E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44896261 Ry
     Harris-Foulkes estimate   =     -14.44896257 Ry
     estimated scf accuracy    <       0.00000154 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44896277 Ry
     Harris-Foulkes estimate   =     -14.44896272 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -4.7620   7.2718   7.4569   7.4569

     highest occupied level (ev):     7.4569

!    total energy              =     -14.44896278 Ry
     Harris-Foulkes estimate   =     -14.44896278 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01205750   -0.01205748   -0.01205749
     atom    2 type  1   force =     0.01205750    0.01205748    0.01205749

     Total force =     0.029535     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.123734242  -0.123734244  -0.123734243
Si       0.123734242   0.123734244   0.123734243


     kinetic energy (Ekin) =     0.00101843 Ry
     temperature           =   107.19773106 K 
     Ekin + Etot (const)   =   -14.44794435 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        2.0 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.61E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44878610 Ry
     Harris-Foulkes estimate   =     -14.44878606 Ry
     estimated scf accuracy    <       0.00000130 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44878624 Ry
     Harris-Foulkes estimate   =     -14.44878619 Ry
     estimated scf accuracy    <       0.00000010 Ry

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

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -4.7623   7.2465   7.4697   7.4697

     highest occupied level (ev):     7.4697

!    total energy              =     -14.44878624 Ry
     Harris-Foulkes estimate   =     -14.44878624 Ry
     estimated scf accuracy    <          2.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01459537   -0.01459535   -0.01459536
     atom    2 type  1   force =     0.01459537    0.01459535    0.01459536

     Total force =     0.035751     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.123539655  -0.123539657  -0.123539656
Si       0.123539655   0.123539657   0.123539656


     kinetic energy (Ekin) =     0.00084259 Ry
     temperature           =    88.68993864 K 
     Ekin + Etot (const)   =   -14.44794365 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        2.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.27E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44859913 Ry
     Harris-Foulkes estimate   =     -14.44859909 Ry
     estimated scf accuracy    <       0.00000104 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44859924 Ry
     Harris-Foulkes estimate   =     -14.44859920 Ry
     estimated scf accuracy    <       0.00000008 Ry

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

     total cpu time spent up to now is        2.1 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              =     -14.44859924 Ry
     Harris-Foulkes estimate   =     -14.44859924 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01688441   -0.01688440   -0.01688440
     atom    2 type  1   force =     0.01688441    0.01688440    0.01688440

     Total force =     0.041358     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.123370985  -0.123370986  -0.123370986
Si       0.123370985   0.123370986   0.123370986


     kinetic energy (Ekin) =     0.00065636 Ry
     temperature           =    69.08772921 K 
     Ekin + Etot (const)   =   -14.44794287 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        2.1 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 =  9.44E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44841498 Ry
     Harris-Foulkes estimate   =     -14.44841495 Ry
     estimated scf accuracy    <       0.00000078 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.75E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.78E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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

    -4.7630   7.2041   7.4913   7.4913

     highest occupied level (ev):     7.4913

!    total energy              =     -14.44841506 Ry
     Harris-Foulkes estimate   =     -14.44841506 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01887887   -0.01887886   -0.01887886
     atom    2 type  1   force =     0.01887887    0.01887886    0.01887886

     Total force =     0.046244     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.123231293  -0.123231294  -0.123231294
Si       0.123231293   0.123231294   0.123231294


     kinetic energy (Ekin) =     0.00047298 Ry
     temperature           =    49.78469720 K 
     Ekin + Etot (const)   =   -14.44794209 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  6.42E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44824688 Ry
     Harris-Foulkes estimate   =     -14.44824686 Ry
     estimated scf accuracy    <       0.00000053 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.66E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.34E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

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

    -4.7633   7.1879   7.4996   7.4996

     highest occupied level (ev):     7.4996

!    total energy              =     -14.44824694 Ry
     Harris-Foulkes estimate   =     -14.44824694 Ry
     estimated scf accuracy    <          9.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02053788   -0.02053787   -0.02053787
     atom    2 type  1   force =     0.02053788    0.02053787    0.02053787

     Total force =     0.050307     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123123126  -0.123123126  -0.123123126
Si       0.123123126   0.123123126   0.123123126


     kinetic energy (Ekin) =     0.00030558 Ry
     temperature           =    32.16516980 K 
     Ekin + Etot (const)   =   -14.44794135 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        2.2 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.81E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44810697 Ry
     Harris-Foulkes estimate   =     -14.44810696 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.98E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44810701 Ry
     Harris-Foulkes estimate   =     -14.44810699 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.21E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

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

    -4.7636   7.1753   7.5061   7.5061

     highest occupied level (ev):     7.5061

!    total energy              =     -14.44810701 Ry
     Harris-Foulkes estimate   =     -14.44810701 Ry
     estimated scf accuracy    <          5.3E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02182698   -0.02182698   -0.02182698
     atom    2 type  1   force =     0.02182698    0.02182698    0.02182698

     Total force =     0.053465     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.123048461  -0.123048461  -0.123048461
Si       0.123048461   0.123048461   0.123048461


     kinetic energy (Ekin) =     0.00016627 Ry
     temperature           =    17.50165771 K 
     Ekin + Etot (const)   =   -14.44794073 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        2.3 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.68E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -14.44800542 Ry
     Harris-Foulkes estimate   =     -14.44800542 Ry
     estimated scf accuracy    <       0.00000015 Ry

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

     total cpu time spent up to now is        2.3 secs

     total energy              =     -14.44800544 Ry
     Harris-Foulkes estimate   =     -14.44800543 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

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

    -4.7638   7.1666   7.5105   7.5105

     highest occupied level (ev):     7.5105

!    total energy              =     -14.44800544 Ry
     Harris-Foulkes estimate   =     -14.44800544 Ry
     estimated scf accuracy    <          2.5E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02271889   -0.02271890   -0.02271889
     atom    2 type  1   force =     0.02271889    0.02271890    0.02271889

     Total force =     0.055650     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.123008669  -0.123008668  -0.123008669
Si       0.123008669   0.123008668   0.123008669


     kinetic energy (Ekin) =     0.00006516 Ry
     temperature           =     6.85895277 K 
     Ekin + Etot (const)   =   -14.44794028 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        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 =  4.59E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -14.44794964 Ry
     Harris-Foulkes estimate   =     -14.44794964 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.50E-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   7.1620   7.5129   7.5129

     highest occupied level (ev):     7.5129

!    total energy              =     -14.44794964 Ry
     Harris-Foulkes estimate   =     -14.44794964 Ry
     estimated scf accuracy    <          3.5E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02319839   -0.02319840   -0.02319840
     atom    2 type  1   force =     0.02319839    0.02319840    0.02319840

     Total force =     0.056824     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.123004485  -0.123004484  -0.123004485
Si       0.123004485   0.123004484   0.123004485


     kinetic energy (Ekin) =     0.00000962 Ry
     temperature           =     1.01254993 K 
     Ekin + Etot (const)   =   -14.44794002 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        2.4 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.72E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

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

    -4.7639   7.1616   7.5131   7.5131

     highest occupied level (ev):     7.5131

!    total energy              =     -14.44794371 Ry
     Harris-Foulkes estimate   =     -14.44794371 Ry
     estimated scf accuracy    <          4.7E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.02324560   -0.02324561   -0.02324560
     atom    2 type  1   force =     0.02324560    0.02324561    0.02324560

     Total force =     0.056940     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.123035982  -0.123035980  -0.123035981
Si       0.123035982   0.123035980   0.123035981


     kinetic energy (Ekin) =     0.00000371 Ry
     temperature           =     0.39056068 K 
     Ekin + Etot (const)   =   -14.44794000 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save

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

     total cpu time spent up to now is        2.4 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.90E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -14.44798806 Ry
     Harris-Foulkes estimate   =     -14.44798806 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.54E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

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

    -4.7638   7.1653   7.5112   7.5112

     highest occupied level (ev):     7.5112

!    total energy              =     -14.44798806 Ry
     Harris-Foulkes estimate   =     -14.44798806 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 =    -0.02286399   -0.02286400   -0.02286399
     atom    2 type  1   force =     0.02286399    0.02286400    0.02286399

     Total force =     0.056005     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123102573  -0.123102571  -0.123102572
Si       0.123102573   0.123102571   0.123102572


     kinetic energy (Ekin) =     0.00004786 Ry
     temperature           =     5.03736538 K 
     Ekin + Etot (const)   =   -14.44794021 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    :      0.40s CPU      0.40s WALL (      50 calls)
     update_pot   :      0.07s CPU      0.09s WALL (      49 calls)
     forces       :      0.03s 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      :      0.16s CPU      0.20s WALL (     196 calls)
     sum_band     :      0.08s CPU      0.07s WALL (     196 calls)
     v_of_rho     :      0.14s CPU      0.11s WALL (     197 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (     196 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.02s WALL (     393 calls)
     cegterg      :      0.14s CPU      0.18s WALL (     196 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.13s CPU      0.15s WALL (     504 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     307 calls)
     cdiaghg      :      0.01s CPU      0.02s WALL (     405 calls)

     Called by h_psi:
     h_psi:pot    :      0.12s CPU      0.15s WALL (     504 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (     504 calls)
     vloc_psi     :      0.12s CPU      0.14s WALL (     504 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     504 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (     752 calls)
     fft          :      0.06s CPU      0.06s WALL (     985 calls)
     fftw         :      0.16s CPU      0.14s WALL (    4306 calls)
     davcio       :      0.00s CPU      0.00s WALL (      97 calls)


     PWSCF        :     2.36s CPU         2.45s WALL


   This run was terminated on:  10:11:13  12Jul2017            

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