quantum-espresso/tests/md-pot_extrap2.ref

     Program PWSCF v.4.3b       starts on 25Mar2011 at  7:45:18 

     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/wiki/index.php/Citing_Quantum-ESPRESSO

     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
     Waiting for input...
 
   Stick Mesh
   ----------
   nst =   121,  nstw =    31, nsts =   121
               n.st   n.stw   n.sts    n.g    n.gw   n.gs
   min         121      31     121     869     113     869
   max         121      31     121     869     113     869
        121      31     121     869     113     869
 


     bravais-lattice index     =            2
     lattice parameter (a_0)   =      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 (1100)
     EXX-fraction              =        0.00
     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 a_0)
               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/a_0)
               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 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 (a_0 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/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     G cutoff =   84.0013  (    869 G-vectors)     FFT grid: ( 15, 15, 15)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.01 Mb     (    113,   4)
        NL pseudopotentials             0.01 Mb     (    113,   8)
        Each V/rho on FFT grid          0.05 Mb     (   3375)
        Each G-vector array             0.01 Mb     (    869)
        G-vector shells                 0.00 Mb     (     31)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.03 Mb     (    113,  16)
        Each subspace H/S matrix        0.00 Mb     (     16,  16)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      8,   4)
        Arrays for rho mixing           0.41 Mb     (   3375,   8)

     Initial potential from superposition of free atoms

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

     total cpu time spent up to now is      0.04 secs

     per-process dynamical memory:     1.3 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      0.04 secs

     total energy              =     -14.43221844 Ry
     Harris-Foulkes estimate   =     -14.55439923 Ry
     estimated scf accuracy    <       0.32475485 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      0.04 secs

     total energy              =     -14.44690675 Ry
     Harris-Foulkes estimate   =     -14.44918383 Ry
     estimated scf accuracy    <       0.01103534 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.05 secs

     total energy              =     -14.44790295 Ry
     Harris-Foulkes estimate   =     -14.44786774 Ry
     estimated scf accuracy    <       0.00018520 Ry

     iteration #  4     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      0.05 secs

     total energy              =     -14.44793712 Ry
     Harris-Foulkes estimate   =     -14.44793646 Ry
     estimated scf accuracy    <       0.00000454 Ry

     iteration #  5     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.68E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.05 secs

     total energy              =     -14.44793733 Ry
     Harris-Foulkes estimate   =     -14.44793732 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  6     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.59E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      0.05 secs

     End of self-consistent calculation

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

    -4.7638   7.1611   7.5135   7.5135

!    total energy              =     -14.44793734 Ry
     Harris-Foulkes estimate   =     -14.44793734 Ry
     estimated scf accuracy    <          5.0E-09 Ry

     convergence has been achieved in   6 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02329868   -0.02329868   -0.02329868
     atom   2 type  1   force =     0.02329868    0.02329868    0.02329868

     Total force =     0.057070     Total SCF correction =     0.000008

     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)   =   -14.44793734 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      0.08 secs

     per-process dynamical memory:     2.1 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 =  1.42E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      0.08 secs

     End of self-consistent calculation

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

    -4.7639   7.1630   7.5123   7.5123

!    total energy              =     -14.44796266 Ry
     Harris-Foulkes estimate   =     -14.44796266 Ry
     estimated scf accuracy    <          8.6E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02308169   -0.02308169   -0.02308169
     atom   2 type  1   force =     0.02308169    0.02308169    0.02308169

     Total force =     0.056538     Total SCF correction =     0.000027

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


ATOMIC_POSITIONS (alat)
Si      -0.123071191  -0.123071191  -0.123071191
Si       0.123071191   0.123071191   0.123071191


     kinetic energy (Ekin) =     0.00002521 Ry
     temperature           =     2.65354072 K 
     Ekin + Etot (const)   =   -14.44793745 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.11 secs

     per-process dynamical memory:     2.1 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 =  5.61E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.11 secs

     total energy              =     -14.44803679 Ry
     Harris-Foulkes estimate   =     -14.44803678 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.75E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.11 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

!    total energy              =     -14.44803679 Ry
     Harris-Foulkes estimate   =     -14.44803679 Ry
     estimated scf accuracy    <          2.8E-09 Ry

     convergence has been achieved in   2 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02244238   -0.02244238   -0.02244238
     atom   2 type  1   force =     0.02244238    0.02244238    0.02244238

     Total force =     0.054972     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123158949  -0.123158949  -0.123158949
Si       0.123158949   0.123158949   0.123158949


     kinetic energy (Ekin) =     0.00009899 Ry
     temperature           =    10.41910244 K 
     Ekin + Etot (const)   =   -14.44793780 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.14 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.11E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.14 secs

     End of self-consistent calculation

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

    -4.7635   7.1794   7.5039   7.5039

!    total energy              =     -14.44815429 Ry
     Harris-Foulkes estimate   =     -14.44815429 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02139940   -0.02139940   -0.02139940
     atom   2 type  1   force =     0.02139940    0.02139940    0.02139940

     Total force =     0.052418     Total SCF correction =     0.000022

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


ATOMIC_POSITIONS (alat)
Si      -0.123279554  -0.123279554  -0.123279554
Si       0.123279554   0.123279554   0.123279554


     kinetic energy (Ekin) =     0.00021595 Ry
     temperature           =    22.73069798 K 
     Ekin + Etot (const)   =   -14.44793834 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.17 secs

     per-process dynamical memory:     1.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  8.75E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.17 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

!    total energy              =     -14.44830662 Ry
     Harris-Foulkes estimate   =     -14.44830662 Ry
     estimated scf accuracy    <          6.9E-10 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.01996002   -0.01996002   -0.01996002
     atom   2 type  1   force =     0.01996002    0.01996002    0.01996002

     Total force =     0.048892     Total SCF correction =     0.000017

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


ATOMIC_POSITIONS (alat)
Si      -0.123430796  -0.123430796  -0.123430796
Si       0.123430796   0.123430796   0.123430796


     kinetic energy (Ekin) =     0.00036759 Ry
     temperature           =    38.69207743 K 
     Ekin + Etot (const)   =   -14.44793903 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.20 secs

     per-process dynamical memory:     1.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.21E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.20 secs

     End of self-consistent calculation

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

    -4.7629   7.2110   7.4878   7.4878

!    total energy              =     -14.44848272 Ry
     Harris-Foulkes estimate   =     -14.44848273 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.01816992   -0.01816992   -0.01816992
     atom   2 type  1   force =     0.01816992    0.01816992    0.01816992

     Total force =     0.044507     Total SCF correction =     0.000030

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


ATOMIC_POSITIONS (alat)
Si      -0.123609928  -0.123609928  -0.123609928
Si       0.123609928   0.123609928   0.123609928


     kinetic energy (Ekin) =     0.00054291 Ry
     temperature           =    57.14594362 K 
     Ekin + Etot (const)   =   -14.44793981 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.23 secs

     per-process dynamical memory:     1.9 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 =  1.51E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.23 secs

     End of self-consistent calculation

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

    -4.7625   7.2322   7.4770   7.4770

!    total energy              =     -14.44866991 Ry
     Harris-Foulkes estimate   =     -14.44866991 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.01604948   -0.01604948   -0.01604948
     atom   2 type  1   force =     0.01604948    0.01604948    0.01604948

     Total force =     0.039313     Total SCF correction =     0.000035

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


ATOMIC_POSITIONS (alat)
Si      -0.123813695  -0.123813695  -0.123813695
Si       0.123813695   0.123813695   0.123813695


     kinetic energy (Ekin) =     0.00072927 Ry
     temperature           =    76.76117858 K 
     Ekin + Etot (const)   =   -14.44794065 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.26 secs

     per-process dynamical memory:     1.9 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 =  2.30E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.26 secs

     End of self-consistent calculation

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

    -4.7622   7.2556   7.4651   7.4651

!    total energy              =     -14.44885479 Ry
     Harris-Foulkes estimate   =     -14.44885479 Ry
     estimated scf accuracy    <          5.3E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.01366300   -0.01366300   -0.01366300
     atom   2 type  1   force =     0.01366300    0.01366300    0.01366300

     Total force =     0.033467     Total SCF correction =     0.000049

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


ATOMIC_POSITIONS (alat)
Si      -0.124038434  -0.124038434  -0.124038434
Si       0.124038434   0.124038434   0.124038434


     kinetic energy (Ekin) =     0.00091334 Ry
     temperature           =    96.13617808 K 
     Ekin + Etot (const)   =   -14.44794145 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.29 secs

     per-process dynamical memory:     1.9 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 =  4.97E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.29 secs

     End of self-consistent calculation

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

    -4.7618   7.2824   7.4515   7.4515

!    total energy              =     -14.44902426 Ry
     Harris-Foulkes estimate   =     -14.44902427 Ry
     estimated scf accuracy    <          6.9E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.01103083   -0.01103083   -0.01103083
     atom   2 type  1   force =     0.01103083    0.01103083    0.01103083

     Total force =     0.027020     Total SCF correction =     0.000057

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


ATOMIC_POSITIONS (alat)
Si      -0.124280105  -0.124280105  -0.124280105
Si       0.124280105   0.124280105   0.124280105


     kinetic energy (Ekin) =     0.00108206 Ry
     temperature           =   113.89588357 K 
     Ekin + Etot (const)   =   -14.44794220 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.32 secs

     per-process dynamical memory:     1.9 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 =  4.15E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.32 secs

     total energy              =     -14.44916646 Ry
     Harris-Foulkes estimate   =     -14.44916647 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      0.33 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

!    total energy              =     -14.44916647 Ry
     Harris-Foulkes estimate   =     -14.44916647 Ry
     estimated scf accuracy    <          7.2E-12 Ry

     convergence has been achieved in   2 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00823399   -0.00823399   -0.00823399
     atom   2 type  1   force =     0.00823399    0.00823399    0.00823399

     Total force =     0.020169     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.124534414  -0.124534414  -0.124534414
Si       0.124534414   0.124534414   0.124534414


     kinetic energy (Ekin) =     0.00122362 Ry
     temperature           =   128.79570963 K 
     Ekin + Etot (const)   =   -14.44794285 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.35 secs

     per-process dynamical memory:     2.0 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 =  7.58E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.36 secs

     End of self-consistent calculation

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

    -4.7614   7.3403   7.4223   7.4223

!    total energy              =     -14.44927160 Ry
     Harris-Foulkes estimate   =     -14.44927160 Ry
     estimated scf accuracy    <          8.4E-10 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00530415   -0.00530415   -0.00530415
     atom   2 type  1   force =     0.00530415    0.00530415    0.00530415

     Total force =     0.012992     Total SCF correction =     0.000020

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


ATOMIC_POSITIONS (alat)
Si      -0.124796865  -0.124796865  -0.124796865
Si       0.124796865   0.124796865   0.124796865


     kinetic energy (Ekin) =     0.00132830 Ry
     temperature           =   139.81420377 K 
     Ekin + Etot (const)   =   -14.44794330 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.38 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.83E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.39 secs

     End of self-consistent calculation

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

    -4.7613   7.3709   7.4069   7.4069

!    total energy              =     -14.44933259 Ry
     Harris-Foulkes estimate   =     -14.44933259 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00230785   -0.00230785   -0.00230785
     atom   2 type  1   force =     0.00230785    0.00230785    0.00230785

     Total force =     0.005653     Total SCF correction =     0.000021

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


ATOMIC_POSITIONS (alat)
Si      -0.125062859  -0.125062859  -0.125062859
Si       0.125062859   0.125062859   0.125062859


     kinetic energy (Ekin) =     0.00138904 Ry
     temperature           =   146.20809017 K 
     Ekin + Etot (const)   =   -14.44794355 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.41 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  8.31E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.42 secs

     End of self-consistent calculation

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

    -4.7612   7.3911   7.3911   7.4024

!    total energy              =     -14.44934551 Ry
     Harris-Foulkes estimate   =     -14.44934551 Ry
     estimated scf accuracy    <          9.8E-10 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00071425    0.00071425    0.00071425
     atom   2 type  1   force =    -0.00071425   -0.00071425   -0.00071425

     Total force =     0.001750     Total SCF correction =     0.000021

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


ATOMIC_POSITIONS (alat)
Si      -0.125327756  -0.125327756  -0.125327756
Si       0.125327756   0.125327756   0.125327756


     kinetic energy (Ekin) =     0.00140193 Ry
     temperature           =   147.56476460 K 
     Ekin + Etot (const)   =   -14.44794358 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.44 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.17E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.45 secs

     End of self-consistent calculation

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

    -4.7613   7.3757   7.3757   7.4334

!    total energy              =     -14.44930982 Ry
     Harris-Foulkes estimate   =     -14.44930982 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00369338    0.00369338    0.00369338
     atom   2 type  1   force =    -0.00369338   -0.00369338   -0.00369338

     Total force =     0.009047     Total SCF correction =     0.000031

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


ATOMIC_POSITIONS (alat)
Si      -0.125586984  -0.125586984  -0.125586984
Si       0.125586984   0.125586984   0.125586984


     kinetic energy (Ekin) =     0.00136643 Ry
     temperature           =   143.82770762 K 
     Ekin + Etot (const)   =   -14.44794339 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.47 secs

     per-process dynamical memory:     2.0 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 =  6.94E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.48 secs

     End of self-consistent calculation

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

    -4.7615   7.3603   7.3603   7.4642

!    total energy              =     -14.44922832 Ry
     Harris-Foulkes estimate   =     -14.44922832 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00659833    0.00659833    0.00659833
     atom   2 type  1   force =    -0.00659833   -0.00659833   -0.00659833

     Total force =     0.016163     Total SCF correction =     0.000030

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


ATOMIC_POSITIONS (alat)
Si      -0.125836084  -0.125836084  -0.125836084
Si       0.125836084   0.125836084   0.125836084


     kinetic energy (Ekin) =     0.00128530 Ry
     temperature           =   135.28839566 K 
     Ekin + Etot (const)   =   -14.44794302 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.50 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.31E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.51 secs

     End of self-consistent calculation

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

    -4.7617   7.3459   7.3459   7.4933

!    total energy              =     -14.44910690 Ry
     Harris-Foulkes estimate   =     -14.44910690 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00935855    0.00935855    0.00935855
     atom   2 type  1   force =    -0.00935855   -0.00935855   -0.00935855

     Total force =     0.022924     Total SCF correction =     0.000041

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


ATOMIC_POSITIONS (alat)
Si      -0.126070819  -0.126070819  -0.126070819
Si       0.126070819   0.126070819   0.126070819


     kinetic energy (Ekin) =     0.00116442 Ry
     temperature           =   122.56520725 K 
     Ekin + Etot (const)   =   -14.44794248 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.53 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.36E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.54 secs

     End of self-consistent calculation

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

    -4.7620   7.3320   7.3320   7.5215

!    total energy              =     -14.44895408 Ry
     Harris-Foulkes estimate   =     -14.44895408 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01195674    0.01195674    0.01195674
     atom   2 type  1   force =    -0.01195674   -0.01195674   -0.01195674

     Total force =     0.029288     Total SCF correction =     0.000041

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


ATOMIC_POSITIONS (alat)
Si      -0.126287201  -0.126287201  -0.126287201
Si       0.126287201   0.126287201   0.126287201


     kinetic energy (Ekin) =     0.00101227 Ry
     temperature           =   106.54951938 K 
     Ekin + Etot (const)   =   -14.44794181 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.56 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.32E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.57 secs

     End of self-consistent calculation

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

    -4.7623   7.3196   7.3196   7.5467

!    total energy              =     -14.44878041 Ry
     Harris-Foulkes estimate   =     -14.44878041 Ry
     estimated scf accuracy    <          6.2E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01432138    0.01432138    0.01432138
     atom   2 type  1   force =    -0.01432138   -0.01432138   -0.01432138

     Total force =     0.035080     Total SCF correction =     0.000052

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


ATOMIC_POSITIONS (alat)
Si      -0.126481600  -0.126481600  -0.126481600
Si       0.126481600   0.126481600   0.126481600


     kinetic energy (Ekin) =     0.00083934 Ry
     temperature           =    88.34766684 K 
     Ekin + Etot (const)   =   -14.44794106 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.59 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.21E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is      0.60 secs

     End of self-consistent calculation

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

    -4.7626   7.3081   7.3081   7.5703

!    total energy              =     -14.44859770 Ry
     Harris-Foulkes estimate   =     -14.44859770 Ry
     estimated scf accuracy    <          6.4E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01645224    0.01645224    0.01645224
     atom   2 type  1   force =    -0.01645224   -0.01645224   -0.01645224

     Total force =     0.040300     Total SCF correction =     0.000054

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


ATOMIC_POSITIONS (alat)
Si      -0.126650747  -0.126650747  -0.126650747
Si       0.126650747   0.126650747   0.126650747


     kinetic energy (Ekin) =     0.00065741 Ry
     temperature           =    69.19768168 K 
     Ekin + Etot (const)   =   -14.44794029 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.62 secs

     per-process dynamical memory:     1.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.32E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.63 secs

     End of self-consistent calculation

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

    -4.7629   7.2985   7.2985   7.5898

!    total energy              =     -14.44841828 Ry
     Harris-Foulkes estimate   =     -14.44841829 Ry
     estimated scf accuracy    <          8.8E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01827669    0.01827669    0.01827669
     atom   2 type  1   force =    -0.01827669   -0.01827669   -0.01827669

     Total force =     0.044769     Total SCF correction =     0.000062

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


ATOMIC_POSITIONS (alat)
Si      -0.126791840  -0.126791840  -0.126791840
Si       0.126791840   0.126791840   0.126791840


     kinetic energy (Ekin) =     0.00047875 Ry
     temperature           =    50.39248669 K 
     Ekin + Etot (const)   =   -14.44793953 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.65 secs

     per-process dynamical memory:     1.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.16E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      0.66 secs

     End of self-consistent calculation

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

    -4.7633   7.2900   7.2900   7.6072

!    total energy              =     -14.44825414 Ry
     Harris-Foulkes estimate   =     -14.44825415 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01981524    0.01981524    0.01981524
     atom   2 type  1   force =    -0.01981524   -0.01981524   -0.01981524

     Total force =     0.048537     Total SCF correction =     0.000063

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


ATOMIC_POSITIONS (alat)
Si      -0.126902517  -0.126902517  -0.126902517
Si       0.126902517   0.126902517   0.126902517


     kinetic energy (Ekin) =     0.00031530 Ry
     temperature           =    33.18801085 K 
     Ekin + Etot (const)   =   -14.44793884 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.68 secs

     per-process dynamical memory:     1.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.83E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.69 secs

     total energy              =     -14.44811619 Ry
     Harris-Foulkes estimate   =     -14.44811620 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      0.69 secs

     End of self-consistent calculation

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

    -4.7635   7.2838   7.2838   7.6201

!    total energy              =     -14.44811619 Ry
     Harris-Foulkes estimate   =     -14.44811619 Ry
     estimated scf accuracy    <          2.4E-12 Ry

     convergence has been achieved in   2 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.02100190    0.02100190    0.02100190
     atom   2 type  1   force =    -0.02100190   -0.02100190   -0.02100190

     Total force =     0.051444     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.126980958  -0.126980958  -0.126980958
Si       0.126980958   0.126980958   0.126980958


     kinetic energy (Ekin) =     0.00017790 Ry
     temperature           =    18.72575076 K 
     Ekin + Etot (const)   =   -14.44793829 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.72 secs

     per-process dynamical memory:     2.0 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 =  1.48E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.72 secs

     End of self-consistent calculation

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

    -4.7637   7.2792   7.2792   7.6295

!    total energy              =     -14.44801355 Ry
     Harris-Foulkes estimate   =     -14.44801355 Ry
     estimated scf accuracy    <          7.3E-10 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.02184666    0.02184666    0.02184666
     atom   2 type  1   force =    -0.02184666   -0.02184666   -0.02184666

     Total force =     0.053513     Total SCF correction =     0.000018

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


ATOMIC_POSITIONS (alat)
Si      -0.127025865  -0.127025865  -0.127025865
Si       0.127025865   0.127025865   0.127025865


     kinetic energy (Ekin) =     0.00007568 Ry
     temperature           =     7.96594783 K 
     Ekin + Etot (const)   =   -14.44793787 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.74 secs

     per-process dynamical memory:     2.0 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 =  9.68E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.75 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

!    total energy              =     -14.44795297 Ry
     Harris-Foulkes estimate   =     -14.44795297 Ry
     estimated scf accuracy    <          3.2E-10 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.02232582    0.02232582    0.02232582
     atom   2 type  1   force =    -0.02232582   -0.02232582   -0.02232582

     Total force =     0.054687     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.127036504  -0.127036504  -0.127036504
Si       0.127036504   0.127036504   0.127036504


     kinetic energy (Ekin) =     0.00001535 Ry
     temperature           =     1.61538393 K 
     Ekin + Etot (const)   =   -14.44793762 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.77 secs

     per-process dynamical memory:     2.0 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 =  1.36E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.78 secs

     End of self-consistent calculation

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

    -4.7638   7.2760   7.2760   7.6361

!    total energy              =     -14.44793842 Ry
     Harris-Foulkes estimate   =     -14.44793842 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.02244202    0.02244202    0.02244202
     atom   2 type  1   force =    -0.02244202   -0.02244202   -0.02244202

     Total force =     0.054971     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.127012695  -0.127012695  -0.127012695
Si       0.127012695   0.127012695   0.127012695


     kinetic energy (Ekin) =     0.00000086 Ry
     temperature           =     0.09081552 K 
     Ekin + Etot (const)   =   -14.44793756 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.80 secs

     per-process dynamical memory:     2.0 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 =  4.46E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.81 secs

     End of self-consistent calculation

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

    -4.7638   7.2774   7.2774   7.6333

!    total energy              =     -14.44797087 Ry
     Harris-Foulkes estimate   =     -14.44797087 Ry
     estimated scf accuracy    <          4.9E-10 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.02218740    0.02218740    0.02218740
     atom   2 type  1   force =    -0.02218740   -0.02218740   -0.02218740

     Total force =     0.054348     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.126954830  -0.126954830  -0.126954830
Si       0.126954830   0.126954830   0.126954830


     kinetic energy (Ekin) =     0.00003318 Ry
     temperature           =     3.49251940 K 
     Ekin + Etot (const)   =   -14.44793769 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.83 secs

     per-process dynamical memory:     2.0 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 =  8.55E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.84 secs

     End of self-consistent calculation

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

    -4.7636   7.2808   7.2808   7.6262

!    total energy              =     -14.44804819 Ry
     Harris-Foulkes estimate   =     -14.44804819 Ry
     estimated scf accuracy    <          5.3E-10 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.02156345    0.02156345    0.02156345
     atom   2 type  1   force =    -0.02156345   -0.02156345   -0.02156345

     Total force =     0.052819     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.126863866  -0.126863866  -0.126863866
Si       0.126863866   0.126863866   0.126863866


     kinetic energy (Ekin) =     0.00011018 Ry
     temperature           =    11.59704647 K 
     Ekin + Etot (const)   =   -14.44793801 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.86 secs

     per-process dynamical memory:     2.0 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 =  4.16E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.87 secs

     End of self-consistent calculation

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

    -4.7634   7.2860   7.2860   7.6156

!    total energy              =     -14.44816528 Ry
     Harris-Foulkes estimate   =     -14.44816529 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.02058862    0.02058862    0.02058863
     atom   2 type  1   force =    -0.02058862   -0.02058862   -0.02058863

     Total force =     0.050432     Total SCF correction =     0.000026

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


ATOMIC_POSITIONS (alat)
Si      -0.126741300  -0.126741300  -0.126741300
Si       0.126741300   0.126741300   0.126741300


     kinetic energy (Ekin) =     0.00022680 Ry
     temperature           =    23.87208451 K 
     Ekin + Etot (const)   =   -14.44793849 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.89 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.90E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is      0.90 secs

     total energy              =     -14.44831443 Ry
     Harris-Foulkes estimate   =     -14.44831446 Ry
     estimated scf accuracy    <       0.00000004 Ry

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

     total cpu time spent up to now is      0.90 secs

     total energy              =     -14.44831444 Ry
     Harris-Foulkes estimate   =     -14.44831446 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.85E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      0.90 secs

     End of self-consistent calculation

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

    -4.7631   7.2931   7.2931   7.6009

!    total energy              =     -14.44831445 Ry
     Harris-Foulkes estimate   =     -14.44831445 Ry
     estimated scf accuracy    <          9.9E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01926247    0.01926250    0.01926251
     atom   2 type  1   force =    -0.01926247   -0.01926250   -0.01926251

     Total force =     0.047183     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.126589167  -0.126589167  -0.126589167
Si       0.126589167   0.126589167   0.126589167


     kinetic energy (Ekin) =     0.00037535 Ry
     temperature           =    39.50821042 K 
     Ekin + Etot (const)   =   -14.44793910 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.93 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.06E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.94 secs

     total energy              =     -14.44848579 Ry
     Harris-Foulkes estimate   =     -14.44848581 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.14E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.94 secs

     total energy              =     -14.44848580 Ry
     Harris-Foulkes estimate   =     -14.44848580 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      0.94 secs

     End of self-consistent calculation

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

    -4.7628   7.3019   7.3019   7.5828

!    total energy              =     -14.44848580 Ry
     Harris-Foulkes estimate   =     -14.44848580 Ry
     estimated scf accuracy    <          6.9E-11 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01761581    0.01761581    0.01761581
     atom   2 type  1   force =    -0.01761581   -0.01761581   -0.01761581

     Total force =     0.043150     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.126409995  -0.126409995  -0.126409994
Si       0.126409995   0.126409995   0.126409994


     kinetic energy (Ekin) =     0.00054598 Ry
     temperature           =    57.46843386 K 
     Ekin + Etot (const)   =   -14.44793982 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      0.97 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.68E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      0.97 secs

     End of self-consistent calculation

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

    -4.7625   7.3124   7.3124   7.5615

!    total energy              =     -14.44866792 Ry
     Harris-Foulkes estimate   =     -14.44866793 Ry
     estimated scf accuracy    <          8.0E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01566819    0.01566820    0.01566820
     atom   2 type  1   force =    -0.01566819   -0.01566820   -0.01566820

     Total force =     0.038379     Total SCF correction =     0.000025

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


ATOMIC_POSITIONS (alat)
Si      -0.126206773  -0.126206772  -0.126206772
Si       0.126206773   0.126206772   0.126206772


     kinetic energy (Ekin) =     0.00072734 Ry
     temperature           =    76.55887866 K 
     Ekin + Etot (const)   =   -14.44794058 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.00 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.30E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is      1.00 secs

     total energy              =     -14.44884859 Ry
     Harris-Foulkes estimate   =     -14.44884865 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.01 secs

     total energy              =     -14.44884861 Ry
     Harris-Foulkes estimate   =     -14.44884865 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.01 secs

     End of self-consistent calculation

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

    -4.7622   7.3242   7.3242   7.5374

!    total energy              =     -14.44884862 Ry
     Harris-Foulkes estimate   =     -14.44884862 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01344472    0.01344471    0.01344471
     atom   2 type  1   force =    -0.01344472   -0.01344471   -0.01344471

     Total force =     0.032933     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.125982914  -0.125982914  -0.125982914
Si       0.125982914   0.125982914   0.125982914


     kinetic energy (Ekin) =     0.00090727 Ry
     temperature           =    95.49775170 K 
     Ekin + Etot (const)   =   -14.44794135 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.03 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.34E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is      1.04 secs

     total energy              =     -14.44901565 Ry
     Harris-Foulkes estimate   =     -14.44901566 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.04 secs

     End of self-consistent calculation

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

    -4.7618   7.3372   7.3372   7.5109

!    total energy              =     -14.44901565 Ry
     Harris-Foulkes estimate   =     -14.44901566 Ry
     estimated scf accuracy    <          8.6E-09 Ry

     convergence has been achieved in   2 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01098476    0.01098477    0.01098477
     atom   2 type  1   force =    -0.01098476   -0.01098477   -0.01098477

     Total force =     0.026907     Total SCF correction =     0.000028

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


ATOMIC_POSITIONS (alat)
Si      -0.125742194  -0.125742194  -0.125742194
Si       0.125742194   0.125742194   0.125742194


     kinetic energy (Ekin) =     0.00107358 Ry
     temperature           =   113.00340447 K 
     Ekin + Etot (const)   =   -14.44794207 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.07 secs

     per-process dynamical memory:     2.0 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 =  3.59E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.07 secs

     total energy              =     -14.44915759 Ry
     Harris-Foulkes estimate   =     -14.44915762 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.06E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.08 secs

     total energy              =     -14.44915760 Ry
     Harris-Foulkes estimate   =     -14.44915762 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.90E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.08 secs

     End of self-consistent calculation

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

    -4.7616   7.3513   7.3513   7.4824

!    total energy              =     -14.44915761 Ry
     Harris-Foulkes estimate   =     -14.44915761 Ry
     estimated scf accuracy    <          7.7E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00832129    0.00832129    0.00832129
     atom   2 type  1   force =    -0.00832129   -0.00832129   -0.00832129

     Total force =     0.020383     Total SCF correction =     0.000003

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


ATOMIC_POSITIONS (alat)
Si      -0.125488701  -0.125488701  -0.125488701
Si       0.125488701   0.125488701   0.125488701


     kinetic energy (Ekin) =     0.00121491 Ry
     temperature           =   127.87928131 K 
     Ekin + Etot (const)   =   -14.44794270 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.10 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.95E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.11 secs

     total energy              =     -14.44926462 Ry
     Harris-Foulkes estimate   =     -14.44926463 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.11 secs

     End of self-consistent calculation

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

    -4.7614   7.3662   7.3662   7.4525

!    total energy              =     -14.44926462 Ry
     Harris-Foulkes estimate   =     -14.44926462 Ry
     estimated scf accuracy    <          4.4E-09 Ry

     convergence has been achieved in   2 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00549866    0.00549866    0.00549866
     atom   2 type  1   force =    -0.00549866   -0.00549866   -0.00549866

     Total force =     0.013469     Total SCF correction =     0.000032

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


ATOMIC_POSITIONS (alat)
Si      -0.125226769  -0.125226768  -0.125226768
Si       0.125226769   0.125226768   0.125226768


     kinetic energy (Ekin) =     0.00132144 Ry
     temperature           =   139.09267065 K 
     Ekin + Etot (const)   =   -14.44794318 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.14 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.70E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.14 secs

     total energy              =     -14.44932911 Ry
     Harris-Foulkes estimate   =     -14.44932913 Ry
     estimated scf accuracy    <       0.00000002 Ry

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

     total cpu time spent up to now is      1.14 secs

     End of self-consistent calculation

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

    -4.7613   7.3815   7.3815   7.4216

!    total energy              =     -14.44932912 Ry
     Harris-Foulkes estimate   =     -14.44932912 Ry
     estimated scf accuracy    <          7.2E-09 Ry

     convergence has been achieved in   2 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00256117    0.00256117    0.00256117
     atom   2 type  1   force =    -0.00256117   -0.00256117   -0.00256117

     Total force =     0.006274     Total SCF correction =     0.000040

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


ATOMIC_POSITIONS (alat)
Si      -0.124960905  -0.124960904  -0.124960904
Si       0.124960905   0.124960904   0.124960904


     kinetic energy (Ekin) =     0.00138564 Ry
     temperature           =   145.84988013 K 
     Ekin + Etot (const)   =   -14.44794348 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.17 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.03E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.18 secs

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

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.05E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.18 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

!    total energy              =     -14.44934635 Ry
     Harris-Foulkes estimate   =     -14.44934635 Ry
     estimated scf accuracy    <          4.9E-09 Ry

     convergence has been achieved in   2 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00044200   -0.00044199   -0.00044199
     atom   2 type  1   force =     0.00044200    0.00044199    0.00044199

     Total force =     0.001083     Total SCF correction =     0.000033

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


ATOMIC_POSITIONS (alat)
Si      -0.124695719  -0.124695719  -0.124695719
Si       0.124695719   0.124695719   0.124695719


     kinetic energy (Ekin) =     0.00140277 Ry
     temperature           =   147.65316724 K 
     Ekin + Etot (const)   =   -14.44794358 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.20 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.38E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.21 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

!    total energy              =     -14.44931478 Ry
     Harris-Foulkes estimate   =     -14.44931478 Ry
     estimated scf accuracy    <          7.8E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00345920   -0.00345923   -0.00345923
     atom   2 type  1   force =     0.00345920    0.00345923    0.00345923

     Total force =     0.008473     Total SCF correction =     0.000032

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


ATOMIC_POSITIONS (alat)
Si      -0.124435844  -0.124435843  -0.124435843
Si       0.124435844   0.124435843   0.124435843


     kinetic energy (Ekin) =     0.00137131 Ry
     temperature           =   144.34205180 K 
     Ekin + Etot (const)   =   -14.44794346 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.23 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  8.20E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.24 secs

     total energy              =     -14.44923621 Ry
     Harris-Foulkes estimate   =     -14.44923628 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.24 secs

     total energy              =     -14.44923623 Ry
     Harris-Foulkes estimate   =     -14.44923627 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.91E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.24 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

!    total energy              =     -14.44923625 Ry
     Harris-Foulkes estimate   =     -14.44923625 Ry
     estimated scf accuracy    <          4.5E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00643900   -0.00643898   -0.00643898
     atom   2 type  1   force =     0.00643900    0.00643898    0.00643898

     Total force =     0.015772     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.124185851  -0.124185851  -0.124185851
Si       0.124185851   0.124185851   0.124185851


     kinetic energy (Ekin) =     0.00129310 Ry
     temperature           =   136.10954116 K 
     Ekin + Etot (const)   =   -14.44794315 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.27 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.54E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.27 secs

     End of self-consistent calculation

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

    -4.7617   7.2993   7.4429   7.4429

!    total energy              =     -14.44911592 Ry
     Harris-Foulkes estimate   =     -14.44911593 Ry
     estimated scf accuracy    <          8.3E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00932469   -0.00932471   -0.00932471
     atom   2 type  1   force =     0.00932469    0.00932471    0.00932471

     Total force =     0.022841     Total SCF correction =     0.000040

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


ATOMIC_POSITIONS (alat)
Si      -0.123950172  -0.123950171  -0.123950171
Si       0.123950172   0.123950171   0.123950171


     kinetic energy (Ekin) =     0.00117328 Ry
     temperature           =   123.49761274 K 
     Ekin + Etot (const)   =   -14.44794264 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.30 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.09E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.31 secs

     total energy              =     -14.44896198 Ry
     Harris-Foulkes estimate   =     -14.44896201 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 =  3.0

     total cpu time spent up to now is      1.31 secs

     total energy              =     -14.44896199 Ry
     Harris-Foulkes estimate   =     -14.44896200 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.31 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

!    total energy              =     -14.44896200 Ry
     Harris-Foulkes estimate   =     -14.44896200 Ry
     estimated scf accuracy    <          5.2E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.01206423   -0.01206426   -0.01206427
     atom   2 type  1   force =     0.01206423    0.01206426    0.01206427

     Total force =     0.029551     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.123733011  -0.123733010  -0.123733010
Si       0.123733011   0.123733010   0.123733010


     kinetic energy (Ekin) =     0.00102002 Ry
     temperature           =   107.36537065 K 
     Ekin + Etot (const)   =   -14.44794198 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.34 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.27E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.34 secs

     total energy              =     -14.44878514 Ry
     Harris-Foulkes estimate   =     -14.44878515 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.88E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.35 secs

     total energy              =     -14.44878514 Ry
     Harris-Foulkes estimate   =     -14.44878515 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.35 secs

     End of self-consistent calculation

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

    -4.7623   7.2464   7.4698   7.4698

!    total energy              =     -14.44878514 Ry
     Harris-Foulkes estimate   =     -14.44878514 Ry
     estimated scf accuracy    <          8.1E-11 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.01460459   -0.01460461   -0.01460461
     atom   2 type  1   force =     0.01460459    0.01460461    0.01460461

     Total force =     0.035774     Total SCF correction =     0.000002

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


ATOMIC_POSITIONS (alat)
Si      -0.123538266  -0.123538265  -0.123538265
Si       0.123538266   0.123538265   0.123538265


     kinetic energy (Ekin) =     0.00084394 Ry
     temperature           =    88.83183226 K 
     Ekin + Etot (const)   =   -14.44794120 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.37 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

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

     total cpu time spent up to now is      1.38 secs

     End of self-consistent calculation

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

    -4.7627   7.2237   7.4813   7.4813

!    total energy              =     -14.44859780 Ry
     Harris-Foulkes estimate   =     -14.44859780 Ry
     estimated scf accuracy    <          3.9E-10 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.01689624   -0.01689610   -0.01689608
     atom   2 type  1   force =     0.01689624    0.01689610    0.01689608

     Total force =     0.041387     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123369457  -0.123369456  -0.123369456
Si       0.123369457   0.123369456   0.123369456


     kinetic energy (Ekin) =     0.00065744 Ry
     temperature           =    69.20071106 K 
     Ekin + Etot (const)   =   -14.44794037 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.40 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.42E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.41 secs

     End of self-consistent calculation

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

    -4.7630   7.2040   7.4914   7.4914

!    total energy              =     -14.44841330 Ry
     Harris-Foulkes estimate   =     -14.44841330 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.01889245   -0.01889243   -0.01889243
     atom   2 type  1   force =     0.01889245    0.01889243    0.01889243

     Total force =     0.046277     Total SCF correction =     0.000018

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


ATOMIC_POSITIONS (alat)
Si      -0.123229646  -0.123229645  -0.123229645
Si       0.123229646   0.123229645   0.123229645


     kinetic energy (Ekin) =     0.00047377 Ry
     temperature           =    49.86805658 K 
     Ekin + Etot (const)   =   -14.44793953 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.43 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.44 secs

     total energy              =     -14.44824487 Ry
     Harris-Foulkes estimate   =     -14.44824487 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.44 secs

     End of self-consistent calculation

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

    -4.7633   7.1877   7.4997   7.4997

!    total energy              =     -14.44824487 Ry
     Harris-Foulkes estimate   =     -14.44824487 Ry
     estimated scf accuracy    <          4.7E-09 Ry

     convergence has been achieved in   2 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02055459   -0.02055459   -0.02055459
     atom   2 type  1   force =     0.02055459    0.02055459    0.02055459

     Total force =     0.050348     Total SCF correction =     0.000027

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


ATOMIC_POSITIONS (alat)
Si      -0.123121385  -0.123121384  -0.123121384
Si       0.123121385   0.123121384   0.123121384


     kinetic energy (Ekin) =     0.00030611 Ry
     temperature           =    32.22010224 K 
     Ekin + Etot (const)   =   -14.44793876 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.47 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.78E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is      1.47 secs

     total energy              =     -14.44810468 Ry
     Harris-Foulkes estimate   =     -14.44810469 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.96E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.48 secs

     total energy              =     -14.44810468 Ry
     Harris-Foulkes estimate   =     -14.44810469 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.07E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.48 secs

     End of self-consistent calculation

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

    -4.7636   7.1751   7.5061   7.5061

!    total energy              =     -14.44810468 Ry
     Harris-Foulkes estimate   =     -14.44810468 Ry
     estimated scf accuracy    <          1.5E-10 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02184567   -0.02184569   -0.02184569
     atom   2 type  1   force =     0.02184567    0.02184569    0.02184569

     Total force =     0.053511     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123046657  -0.123046655  -0.123046655
Si       0.123046657   0.123046655   0.123046655


     kinetic energy (Ekin) =     0.00016656 Ry
     temperature           =    17.53176649 K 
     Ekin + Etot (const)   =   -14.44793812 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.50 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.98E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.51 secs

     End of self-consistent calculation

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

    -4.7638   7.1665   7.5106   7.5106

!    total energy              =     -14.44800293 Ry
     Harris-Foulkes estimate   =     -14.44800293 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02273881   -0.02273882   -0.02273882
     atom   2 type  1   force =     0.02273881    0.02273882    0.02273882

     Total force =     0.055699     Total SCF correction =     0.000023

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


ATOMIC_POSITIONS (alat)
Si      -0.123006831  -0.123006829  -0.123006829
Si       0.123006831   0.123006829   0.123006829


     kinetic energy (Ekin) =     0.00006527 Ry
     temperature           =     6.87069256 K 
     Ekin + Etot (const)   =   -14.44793766 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.53 secs

     per-process dynamical memory:     2.0 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 =  1.09E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.54 secs

     End of self-consistent calculation

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

    -4.7639   7.1618   7.5130   7.5130

!    total energy              =     -14.44794703 Ry
     Harris-Foulkes estimate   =     -14.44794704 Ry
     estimated scf accuracy    <          9.2E-09 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02321642   -0.02321643   -0.02321643
     atom   2 type  1   force =     0.02321642    0.02321643    0.02321643

     Total force =     0.056868     Total SCF correction =     0.000044

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


ATOMIC_POSITIONS (alat)
Si      -0.123002641  -0.123002639  -0.123002638
Si       0.123002641   0.123002639   0.123002638


     kinetic energy (Ekin) =     0.00000964 Ry
     temperature           =     1.01437660 K 
     Ekin + Etot (const)   =   -14.44793740 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.56 secs

     per-process dynamical memory:     2.0 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 =  8.16E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.57 secs

     total energy              =     -14.44794108 Ry
     Harris-Foulkes estimate   =     -14.44794110 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.77E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.57 secs

     total energy              =     -14.44794109 Ry
     Harris-Foulkes estimate   =     -14.44794109 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.57 secs

     End of self-consistent calculation

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

    -4.7639   7.1613   7.5132   7.5132

!    total energy              =     -14.44794109 Ry
     Harris-Foulkes estimate   =     -14.44794109 Ry
     estimated scf accuracy    <          3.1E-11 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02326636   -0.02326638   -0.02326638
     atom   2 type  1   force =     0.02326636    0.02326638    0.02326638

     Total force =     0.056991     Total SCF correction =     0.000001

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


ATOMIC_POSITIONS (alat)
Si      -0.123034163  -0.123034161  -0.123034161
Si       0.123034163   0.123034161   0.123034161


     kinetic energy (Ekin) =     0.00000372 Ry
     temperature           =     0.39113020 K 
     Ekin + Etot (const)   =   -14.44793737 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is      1.60 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.32E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.60 secs

     total energy              =     -14.44798525 Ry
     Harris-Foulkes estimate   =     -14.44798578 Ry
     estimated scf accuracy    <       0.00000087 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.61 secs

     total energy              =     -14.44798545 Ry
     Harris-Foulkes estimate   =     -14.44798563 Ry
     estimated scf accuracy    <       0.00000042 Ry

     iteration #  3     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.20E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      1.61 secs

     End of self-consistent calculation

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

    -4.7638   7.1650   7.5113   7.5113

!    total energy              =     -14.44798552 Ry
     Harris-Foulkes estimate   =     -14.44798552 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     convergence has been achieved in   3 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02288752   -0.02288754   -0.02288754
     atom   2 type  1   force =     0.02288752    0.02288754    0.02288754

     Total force =     0.056063     Total SCF correction =     0.000000

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


ATOMIC_POSITIONS (alat)
Si      -0.123100817  -0.123100814  -0.123100814
Si       0.123100817   0.123100814   0.123100814


     kinetic energy (Ekin) =     0.00004794 Ry
     temperature           =     5.04639957 K 
     Ekin + Etot (const)   =   -14.44793758 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000
     second order charge density extrapolation

     total cpu time spent up to now is      1.61 secs

     per-process dynamical memory:     2.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.78E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.62 secs

     total energy              =     -14.44807708 Ry
     Harris-Foulkes estimate   =     -14.44807709 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  2     ecut=     8.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      1.62 secs

     End of self-consistent calculation

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

    -4.7637   7.1727   7.5074   7.5074

!    total energy              =     -14.44807708 Ry
     Harris-Foulkes estimate   =     -14.44807709 Ry
     estimated scf accuracy    <          9.2E-09 Ry

     convergence has been achieved in   2 iterations

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.02209156   -0.02209154   -0.02209154
     atom   2 type  1   force =     0.02209156    0.02209154    0.02209154

     Total force =     0.054113     Total SCF correction =     0.000012

     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

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


ATOMIC_POSITIONS (alat)
Si      -0.123201379  -0.123201377  -0.123201377
Si       0.123201379   0.123201377   0.123201377


     kinetic energy (Ekin) =     0.00013908 Ry
     temperature           =    14.63959384 K 
     Ekin + Etot (const)   =   -14.44793800 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     Writing output data file pwscf.save
 
     init_run     :      0.02s CPU      0.02s WALL (       1 calls)
     electrons    :      0.29s CPU      0.31s WALL (      51 calls)
     update_pot   :      0.20s CPU      0.22s WALL (      50 calls)
     forces       :      0.02s CPU      0.03s WALL (      51 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      :      0.17s CPU      0.18s WALL (     135 calls)
     sum_band     :      0.04s CPU      0.04s WALL (     135 calls)
     v_of_rho     :      0.06s CPU      0.06s WALL (     136 calls)
     mix_rho      :      0.00s CPU      0.01s WALL (     135 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.01s WALL (     271 calls)
     cegterg      :      0.17s CPU      0.17s WALL (     135 calls)

     Called by *egterg:
     h_psi        :      0.12s CPU      0.13s WALL (     459 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     323 calls)
     cdiaghg      :      0.02s CPU      0.02s WALL (     358 calls)

     Called by h_psi:
     add_vuspsi   :      0.00s CPU      0.00s WALL (     459 calls)

     General routines
     calbec       :      0.01s CPU      0.00s WALL (     510 calls)
     fft          :      0.03s CPU      0.04s WALL (     745 calls)
     fftw         :      0.11s CPU      0.11s WALL (    3814 calls)
     davcio       :      0.00s CPU      0.00s WALL (      85 calls)
 
 
     PWSCF        :     1.46s CPU         1.64s WALL

 
   This run was terminated on:   7:45:20  25Mar2011            

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