
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:16 

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

     Serial version
     Reading input from md.in

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

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



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


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

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

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


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

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

     No symmetry found



   Cartesian axes

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

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

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

     Estimated max dynamical RAM per process >       0.74 MB

     Initial potential from superposition of free atoms

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

     total cpu time spent up to now is        0.0 secs

     per-process dynamical memory:     0.7 Mb

     Self-consistent Calculation

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.0 secs

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

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

     total cpu time spent up to now is        0.1 secs

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

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

     total cpu time spent up to now is        0.1 secs

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

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

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

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

    -4.7639   7.1610   7.5134   7.5134

     highest occupied level (ev):     7.5134

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

     convergence has been achieved in  10 iterations

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

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

     Total force =     0.057069     Total SCF correction =     0.000004

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

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


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


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

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

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

     total cpu time spent up to now is        0.1 secs

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

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

     total cpu time spent up to now is        0.1 secs

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

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

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

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

    -4.7639   7.1631   7.5123   7.5123

     highest occupied level (ev):     7.5123

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

     convergence has been achieved in   3 iterations

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

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

     Total force =     0.056541     Total SCF correction =     0.000005

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


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


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

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

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

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.30E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.84E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.1 secs

     End of self-consistent calculation

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

    -4.7637   7.1694   7.5091   7.5091

     highest occupied level (ev):     7.5091

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

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02244051   -0.02244048   -0.02244055
     atom    2 type  1   force =     0.02244051    0.02244048    0.02244055

     Total force =     0.054968     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.123158948  -0.123158948  -0.123158949
Si       0.123158948   0.123158948   0.123158949


     kinetic energy (Ekin) =     0.00009899 Ry
     temperature           =    10.41900607 K 
     Ekin + Etot (const)   =   -14.44793781 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        0.2 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.52E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

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

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

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

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

    -4.7635   7.1795   7.5039   7.5039

     highest occupied level (ev):     7.5039

!    total energy              =     -14.44815429 Ry
     Harris-Foulkes estimate   =     -14.44815429 Ry
     estimated scf accuracy    <          4.6E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02139523   -0.02139524   -0.02139522
     atom    2 type  1   force =     0.02139523    0.02139524    0.02139522

     Total force =     0.052407     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.123279545  -0.123279544  -0.123279546
Si       0.123279545   0.123279544   0.123279546


     kinetic energy (Ekin) =     0.00021593 Ry
     temperature           =    22.72853561 K 
     Ekin + Etot (const)   =   -14.44793836 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        0.2 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.75E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.07E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.23E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

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

    -4.7632   7.1936   7.4967   7.4967

     highest occupied level (ev):     7.4967

!    total energy              =     -14.44830661 Ry
     Harris-Foulkes estimate   =     -14.44830661 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01995830   -0.01995831   -0.01995829
     atom    2 type  1   force =     0.01995830    0.01995831    0.01995829

     Total force =     0.048888     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.123430776  -0.123430775  -0.123430777
Si       0.123430776   0.123430775   0.123430777


     kinetic energy (Ekin) =     0.00036754 Ry
     temperature           =    38.68668352 K 
     Ekin + Etot (const)   =   -14.44793907 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        0.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  9.05E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.98E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.64E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

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

    -4.7629   7.2112   7.4877   7.4877

     highest occupied level (ev):     7.4877

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

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01816349   -0.01816350   -0.01816348
     atom    2 type  1   force =     0.01816349    0.01816350    0.01816348

     Total force =     0.044491     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123609887  -0.123609887  -0.123609889
Si       0.123609887   0.123609887   0.123609889


     kinetic energy (Ekin) =     0.00054281 Ry
     temperature           =    57.13505928 K 
     Ekin + Etot (const)   =   -14.44793989 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        0.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.27E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.3 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.29E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

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

    -4.7625   7.2321   7.4770   7.4770

     highest occupied level (ev):     7.4770

!    total energy              =     -14.44866987 Ry
     Harris-Foulkes estimate   =     -14.44866987 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01604808   -0.01604809   -0.01604806
     atom    2 type  1   force =     0.01604808    0.01604809    0.01604806

     Total force =     0.039310     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.123813632  -0.123813631  -0.123813633
Si       0.123813632   0.123813631   0.123813633


     kinetic energy (Ekin) =     0.00072910 Ry
     temperature           =    76.74374411 K 
     Ekin + Etot (const)   =   -14.44794077 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        0.4 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.64E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

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

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.45E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44885473 Ry
     Harris-Foulkes estimate   =     -14.44885469 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

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

    -4.7622   7.2559   7.4649   7.4649

     highest occupied level (ev):     7.4649

!    total energy              =     -14.44885473 Ry
     Harris-Foulkes estimate   =     -14.44885473 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01365506   -0.01365506   -0.01365503
     atom    2 type  1   force =     0.01365506    0.01365506    0.01365503

     Total force =     0.033448     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.124038336  -0.124038335  -0.124038338
Si       0.124038336   0.124038335   0.124038338


     kinetic energy (Ekin) =     0.00091309 Ry
     temperature           =    96.11022966 K 
     Ekin + Etot (const)   =   -14.44794164 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        0.4 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.82E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44902401 Ry
     Harris-Foulkes estimate   =     -14.44902400 Ry
     estimated scf accuracy    <       0.00000142 Ry

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

     total cpu time spent up to now is        0.4 secs

     total energy              =     -14.44902419 Ry
     Harris-Foulkes estimate   =     -14.44902414 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.46E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

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

    -4.7618   7.2821   7.4516   7.4516

     highest occupied level (ev):     7.4516

!    total energy              =     -14.44902420 Ry
     Harris-Foulkes estimate   =     -14.44902419 Ry
     estimated scf accuracy    <          3.8E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01103242   -0.01103243   -0.01103239
     atom    2 type  1   force =     0.01103242    0.01103243    0.01103239

     Total force =     0.027024     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.124279974  -0.124279973  -0.124279976
Si       0.124279974   0.124279973   0.124279976


     kinetic energy (Ekin) =     0.00108175 Ry
     temperature           =   113.86286551 K 
     Ekin + Etot (const)   =   -14.44794245 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        0.5 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.11E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44916618 Ry
     Harris-Foulkes estimate   =     -14.44916618 Ry
     estimated scf accuracy    <       0.00000165 Ry

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

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44916640 Ry
     Harris-Foulkes estimate   =     -14.44916633 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

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

    -4.7616   7.3104   7.4373   7.4373

     highest occupied level (ev):     7.4373

!    total energy              =     -14.44916640 Ry
     Harris-Foulkes estimate   =     -14.44916640 Ry
     estimated scf accuracy    <          4.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00823045   -0.00823046   -0.00823042
     atom    2 type  1   force =     0.00823045    0.00823046    0.00823042

     Total force =     0.020160     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.124534245  -0.124534244  -0.124534247
Si       0.124534245   0.124534244   0.124534247


     kinetic energy (Ekin) =     0.00122327 Ry
     temperature           =   128.75902696 K 
     Ekin + Etot (const)   =   -14.44794313 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        0.5 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.34E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44927131 Ry
     Harris-Foulkes estimate   =     -14.44927130 Ry
     estimated scf accuracy    <       0.00000183 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.29E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -14.44927154 Ry
     Harris-Foulkes estimate   =     -14.44927147 Ry
     estimated scf accuracy    <       0.00000015 Ry

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

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

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

    -4.7614   7.3402   7.4223   7.4223

     highest occupied level (ev):     7.4223

!    total energy              =     -14.44927155 Ry
     Harris-Foulkes estimate   =     -14.44927154 Ry
     estimated scf accuracy    <          4.9E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00530258   -0.00530259   -0.00530255
     atom    2 type  1   force =     0.00530258    0.00530259    0.00530255

     Total force =     0.012989     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.124796655  -0.124796654  -0.124796658
Si       0.124796655   0.124796654   0.124796658


     kinetic energy (Ekin) =     0.00132789 Ry
     temperature           =   139.77173091 K 
     Ekin + Etot (const)   =   -14.44794365 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        0.6 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.49E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44933230 Ry
     Harris-Foulkes estimate   =     -14.44933231 Ry
     estimated scf accuracy    <       0.00000196 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -14.44933255 Ry
     Harris-Foulkes estimate   =     -14.44933248 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.97E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

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

    -4.7613   7.3710   7.4068   7.4068

     highest occupied level (ev):     7.4068

!    total energy              =     -14.44933256 Ry
     Harris-Foulkes estimate   =     -14.44933256 Ry
     estimated scf accuracy    <          5.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00230281   -0.00230282   -0.00230278
     atom    2 type  1   force =     0.00230281    0.00230282    0.00230278

     Total force =     0.005641     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125062601  -0.125062600  -0.125062603
Si       0.125062601   0.125062600   0.125062603


     kinetic energy (Ekin) =     0.00138858 Ry
     temperature           =   146.15904026 K 
     Ekin + Etot (const)   =   -14.44794398 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        0.7 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.56E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44934526 Ry
     Harris-Foulkes estimate   =     -14.44934527 Ry
     estimated scf accuracy    <       0.00000201 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44934551 Ry
     Harris-Foulkes estimate   =     -14.44934544 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

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

    -4.7612   7.3911   7.3911   7.4023

     highest occupied level (ev):     7.4023

!    total energy              =     -14.44934552 Ry
     Harris-Foulkes estimate   =     -14.44934552 Ry
     estimated scf accuracy    <          5.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00071509    0.00071508    0.00071512
     atom    2 type  1   force =    -0.00071509   -0.00071508   -0.00071512

     Total force =     0.001752     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125327448  -0.125327447  -0.125327451
Si       0.125327448   0.125327447   0.125327451


     kinetic energy (Ekin) =     0.00140142 Ry
     temperature           =   147.51046507 K 
     Ekin + Etot (const)   =   -14.44794411 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        0.7 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.55E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44930963 Ry
     Harris-Foulkes estimate   =     -14.44930964 Ry
     estimated scf accuracy    <       0.00000200 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.50E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =     -14.44930988 Ry
     Harris-Foulkes estimate   =     -14.44930981 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.98E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

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

    -4.7613   7.3756   7.3756   7.4335

     highest occupied level (ev):     7.4335

!    total energy              =     -14.44930989 Ry
     Harris-Foulkes estimate   =     -14.44930989 Ry
     estimated scf accuracy    <          5.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00369858    0.00369857    0.00369861
     atom    2 type  1   force =    -0.00369858   -0.00369857   -0.00369861

     Total force =     0.009060     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125586619  -0.125586618  -0.125586621
Si       0.125586619   0.125586618   0.125586621


     kinetic energy (Ekin) =     0.00136587 Ry
     temperature           =   143.76900289 K 
     Ekin + Etot (const)   =   -14.44794402 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        0.8 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.44E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44922821 Ry
     Harris-Foulkes estimate   =     -14.44922823 Ry
     estimated scf accuracy    <       0.00000192 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.40E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44922846 Ry
     Harris-Foulkes estimate   =     -14.44922839 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

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

    -4.7615   7.3604   7.3604   7.4641

     highest occupied level (ev):     7.4641

!    total energy              =     -14.44922847 Ry
     Harris-Foulkes estimate   =     -14.44922846 Ry
     estimated scf accuracy    <          5.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00659721    0.00659720    0.00659724
     atom    2 type  1   force =    -0.00659721   -0.00659720   -0.00659724

     Total force =     0.016160     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125835663  -0.125835662  -0.125835665
Si       0.125835663   0.125835662   0.125835665


     kinetic energy (Ekin) =     0.00128473 Ry
     temperature           =   135.22811469 K 
     Ekin + Etot (const)   =   -14.44794374 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        0.8 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.26E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44910691 Ry
     Harris-Foulkes estimate   =     -14.44910693 Ry
     estimated scf accuracy    <       0.00000178 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44910714 Ry
     Harris-Foulkes estimate   =     -14.44910707 Ry
     estimated scf accuracy    <       0.00000014 Ry

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

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

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

    -4.7617   7.3458   7.3458   7.4936

     highest occupied level (ev):     7.4936

!    total energy              =     -14.44910714 Ry
     Harris-Foulkes estimate   =     -14.44910714 Ry
     estimated scf accuracy    <          4.9E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00936336    0.00936335    0.00936339
     atom    2 type  1   force =    -0.00936336   -0.00936335   -0.00936339

     Total force =     0.022935     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.126070335  -0.126070334  -0.126070337
Si       0.126070335   0.126070334   0.126070337


     kinetic energy (Ekin) =     0.00116385 Ry
     temperature           =   122.50495140 K 
     Ekin + Etot (const)   =   -14.44794329 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        0.8 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.01E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44895422 Ry
     Harris-Foulkes estimate   =     -14.44895425 Ry
     estimated scf accuracy    <       0.00000158 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.98E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -14.44895443 Ry
     Harris-Foulkes estimate   =     -14.44895437 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

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

    -4.7620   7.3321   7.3321   7.5213

     highest occupied level (ev):     7.5213

!    total energy              =     -14.44895443 Ry
     Harris-Foulkes estimate   =     -14.44895443 Ry
     estimated scf accuracy    <          4.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01195285    0.01195284    0.01195288
     atom    2 type  1   force =    -0.01195285   -0.01195284   -0.01195288

     Total force =     0.029278     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.126286660  -0.126286659  -0.126286662
Si       0.126286660   0.126286659   0.126286662


     kinetic energy (Ekin) =     0.00101173 Ry
     temperature           =   106.49266031 K 
     Ekin + Etot (const)   =   -14.44794271 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        0.9 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.71E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44878070 Ry
     Harris-Foulkes estimate   =     -14.44878073 Ry
     estimated scf accuracy    <       0.00000135 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44878088 Ry
     Harris-Foulkes estimate   =     -14.44878083 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

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

    -4.7623   7.3195   7.3195   7.5470

     highest occupied level (ev):     7.5470

!    total energy              =     -14.44878088 Ry
     Harris-Foulkes estimate   =     -14.44878088 Ry
     estimated scf accuracy    <          3.8E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01432542    0.01432541    0.01432544
     atom    2 type  1   force =    -0.01432542   -0.01432541   -0.01432544

     Total force =     0.035090     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.126480996  -0.126480995  -0.126480998
Si       0.126480996   0.126480995   0.126480998


     kinetic energy (Ekin) =     0.00083885 Ry
     temperature           =    88.29578400 K 
     Ekin + Etot (const)   =   -14.44794203 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        0.9 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.52E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44859817 Ry
     Harris-Foulkes estimate   =     -14.44859818 Ry
     estimated scf accuracy    <       0.00000108 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.36E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -14.44859830 Ry
     Harris-Foulkes estimate   =     -14.44859826 Ry
     estimated scf accuracy    <       0.00000008 Ry

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

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

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

    -4.7626   7.3082   7.3082   7.5700

     highest occupied level (ev):     7.5700

!    total energy              =     -14.44859831 Ry
     Harris-Foulkes estimate   =     -14.44859830 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01644543    0.01644542    0.01644545
     atom    2 type  1   force =    -0.01644543   -0.01644542   -0.01644545

     Total force =     0.040283     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.126650089  -0.126650088  -0.126650091
Si       0.126650089   0.126650088   0.126650091


     kinetic energy (Ekin) =     0.00065699 Ry
     temperature           =    69.15337878 K 
     Ekin + Etot (const)   =   -14.44794132 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        1.0 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.15E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44841891 Ry
     Harris-Foulkes estimate   =     -14.44841893 Ry
     estimated scf accuracy    <       0.00000082 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44841902 Ry
     Harris-Foulkes estimate   =     -14.44841899 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.84E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

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

    -4.7630   7.2984   7.2984   7.5901

     highest occupied level (ev):     7.5901

!    total energy              =     -14.44841902 Ry
     Harris-Foulkes estimate   =     -14.44841902 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01828073    0.01828072    0.01828075
     atom    2 type  1   force =    -0.01828073   -0.01828072   -0.01828075

     Total force =     0.044778     Total SCF correction =     0.000010

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


ATOMIC_POSITIONS (alat)
Si      -0.126791123  -0.126791122  -0.126791124
Si       0.126791123   0.126791122   0.126791124


     kinetic energy (Ekin) =     0.00047841 Ry
     temperature           =    50.35605953 K 
     Ekin + Etot (const)   =   -14.44794061 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        1.0 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  8.00E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44825493 Ry
     Harris-Foulkes estimate   =     -14.44825495 Ry
     estimated scf accuracy    <       0.00000057 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.15E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -14.44825501 Ry
     Harris-Foulkes estimate   =     -14.44825499 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.44E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

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

    -4.7633   7.2902   7.2902   7.6069

     highest occupied level (ev):     7.6069

!    total energy              =     -14.44825501 Ry
     Harris-Foulkes estimate   =     -14.44825501 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01980505    0.01980504    0.01980506
     atom    2 type  1   force =    -0.01980505   -0.01980504   -0.01980506

     Total force =     0.048512     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.126901757  -0.126901756  -0.126901758
Si       0.126901757   0.126901756   0.126901758


     kinetic energy (Ekin) =     0.00031504 Ry
     temperature           =    33.16093782 K 
     Ekin + Etot (const)   =   -14.44793996 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        1.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.94E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44811712 Ry
     Harris-Foulkes estimate   =     -14.44811713 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.43E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44811717 Ry
     Harris-Foulkes estimate   =     -14.44811716 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.39E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

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

    -4.7635   7.2838   7.2838   7.6200

     highest occupied level (ev):     7.6200

!    total energy              =     -14.44811717 Ry
     Harris-Foulkes estimate   =     -14.44811717 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02099671    0.02099671    0.02099673
     atom    2 type  1   force =    -0.02099671   -0.02099671   -0.02099673

     Total force =     0.051431     Total SCF correction =     0.000007

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


ATOMIC_POSITIONS (alat)
Si      -0.126980162  -0.126980162  -0.126980163
Si       0.126980162   0.126980162   0.126980163


     kinetic energy (Ekin) =     0.00017775 Ry
     temperature           =    18.71008724 K 
     Ekin + Etot (const)   =   -14.44793942 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        1.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.82E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44801459 Ry
     Harris-Foulkes estimate   =     -14.44801459 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -14.44801461 Ry
     Harris-Foulkes estimate   =     -14.44801461 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

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

    -4.7637   7.2793   7.2793   7.6293

     highest occupied level (ev):     7.6293

!    total energy              =     -14.44801461 Ry
     Harris-Foulkes estimate   =     -14.44801461 Ry
     estimated scf accuracy    <          4.4E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02183879    0.02183878    0.02183880
     atom    2 type  1   force =    -0.02183879   -0.02183878   -0.02183880

     Total force =     0.053494     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.127025046  -0.127025046  -0.127025046
Si       0.127025046   0.127025046   0.127025046


     kinetic energy (Ekin) =     0.00007561 Ry
     temperature           =     7.95831966 K 
     Ekin + Etot (const)   =   -14.44793900 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        1.2 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  9.23E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     total energy              =     -14.44795408 Ry
     Harris-Foulkes estimate   =     -14.44795408 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.18E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     End of self-consistent calculation

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

    -4.7638   7.2767   7.2767   7.6347

     highest occupied level (ev):     7.6347

!    total energy              =     -14.44795409 Ry
     Harris-Foulkes estimate   =     -14.44795408 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02232278    0.02232277    0.02232278
     atom    2 type  1   force =    -0.02232278   -0.02232277   -0.02232278

     Total force =     0.054679     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.127035666  -0.127035666  -0.127035666
Si       0.127035666   0.127035666   0.127035666


     kinetic energy (Ekin) =     0.00001532 Ry
     temperature           =     1.61292322 K 
     Ekin + Etot (const)   =   -14.44793876 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        1.2 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  5.03E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     End of self-consistent calculation

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

    -4.7638   7.2761   7.2761   7.6358

     highest occupied level (ev):     7.6358

!    total energy              =     -14.44793957 Ry
     Harris-Foulkes estimate   =     -14.44793957 Ry
     estimated scf accuracy    <          3.1E-09 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =     0.02243314    0.02243313    0.02243314
     atom    2 type  1   force =    -0.02243314   -0.02243313   -0.02243314

     Total force =     0.054950     Total SCF correction =     0.000017

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


ATOMIC_POSITIONS (alat)
Si      -0.127011852  -0.127011852  -0.127011852
Si       0.127011852   0.127011852   0.127011852


     kinetic energy (Ekin) =     0.00000087 Ry
     temperature           =     0.09114712 K 
     Ekin + Etot (const)   =   -14.44793871 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        1.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.90E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44797201 Ry
     Harris-Foulkes estimate   =     -14.44797202 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

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

    -4.7638   7.2775   7.2775   7.6331

     highest occupied level (ev):     7.6331

!    total energy              =     -14.44797202 Ry
     Harris-Foulkes estimate   =     -14.44797202 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02217461    0.02217461    0.02217461
     atom    2 type  1   force =    -0.02217461   -0.02217461   -0.02217461

     Total force =     0.054316     Total SCF correction =     0.000005

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


ATOMIC_POSITIONS (alat)
Si      -0.126954001  -0.126954001  -0.126954001
Si       0.126954001   0.126954001   0.126954001


     kinetic energy (Ekin) =     0.00003317 Ry
     temperature           =     3.49172918 K 
     Ekin + Etot (const)   =   -14.44793884 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        1.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.53E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44804927 Ry
     Harris-Foulkes estimate   =     -14.44804927 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

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

    -4.7636   7.2808   7.2808   7.6261

     highest occupied level (ev):     7.6261

!    total energy              =     -14.44804928 Ry
     Harris-Foulkes estimate   =     -14.44804928 Ry
     estimated scf accuracy    <          7.2E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =     0.02154993    0.02154993    0.02154993
     atom    2 type  1   force =    -0.02154993   -0.02154993   -0.02154993

     Total force =     0.052786     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.126863073  -0.126863073  -0.126863072
Si       0.126863073   0.126863073   0.126863072


     kinetic energy (Ekin) =     0.00011010 Ry
     temperature           =    11.58931351 K 
     Ekin + Etot (const)   =   -14.44793918 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        1.3 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  3.78E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44816625 Ry
     Harris-Foulkes estimate   =     -14.44816626 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -14.44816628 Ry
     Harris-Foulkes estimate   =     -14.44816627 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

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

    -4.7634   7.2861   7.2861   7.6153

     highest occupied level (ev):     7.6153

!    total energy              =     -14.44816628 Ry
     Harris-Foulkes estimate   =     -14.44816628 Ry
     estimated scf accuracy    <          5.9E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.02057466    0.02057466    0.02057465
     atom    2 type  1   force =    -0.02057466   -0.02057466   -0.02057465

     Total force =     0.050397     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.126740563  -0.126740564  -0.126740562
Si       0.126740563   0.126740564   0.126740562


     kinetic energy (Ekin) =     0.00022660 Ry
     temperature           =    23.85155907 K 
     Ekin + Etot (const)   =   -14.44793968 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        1.4 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  6.06E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44831526 Ry
     Harris-Foulkes estimate   =     -14.44831527 Ry
     estimated scf accuracy    <       0.00000044 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.44E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44831531 Ry
     Harris-Foulkes estimate   =     -14.44831530 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.16E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

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

    -4.7631   7.2932   7.2932   7.6008

     highest occupied level (ev):     7.6008

!    total energy              =     -14.44831532 Ry
     Harris-Foulkes estimate   =     -14.44831531 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01925189    0.01925190    0.01925188
     atom    2 type  1   force =    -0.01925189   -0.01925190   -0.01925188

     Total force =     0.047157     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.126588503  -0.126588504  -0.126588502
Si       0.126588503   0.126588504   0.126588502


     kinetic energy (Ekin) =     0.00037499 Ry
     temperature           =    39.47096106 K 
     Ekin + Etot (const)   =   -14.44794032 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        1.4 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  9.32E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44848643 Ry
     Harris-Foulkes estimate   =     -14.44848644 Ry
     estimated scf accuracy    <       0.00000067 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.33E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.4 secs

     total energy              =     -14.44848651 Ry
     Harris-Foulkes estimate   =     -14.44848649 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.32E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

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

    -4.7628   7.3020   7.3020   7.5827

     highest occupied level (ev):     7.5827

!    total energy              =     -14.44848651 Ry
     Harris-Foulkes estimate   =     -14.44848651 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01760453    0.01760453    0.01760451
     atom    2 type  1   force =    -0.01760453   -0.01760453   -0.01760451

     Total force =     0.043122     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.126409421  -0.126409422  -0.126409419
Si       0.126409421   0.126409422   0.126409419


     kinetic energy (Ekin) =     0.00054544 Ry
     temperature           =    57.41185484 K 
     Ekin + Etot (const)   =   -14.44794107 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        1.5 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.29E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44866836 Ry
     Harris-Foulkes estimate   =     -14.44866838 Ry
     estimated scf accuracy    <       0.00000092 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44866847 Ry
     Harris-Foulkes estimate   =     -14.44866844 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.80E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     End of self-consistent calculation

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

    -4.7625   7.3124   7.3124   7.5614

     highest occupied level (ev):     7.5614

!    total energy              =     -14.44866848 Ry
     Harris-Foulkes estimate   =     -14.44866847 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01565606    0.01565607    0.01565604
     atom    2 type  1   force =    -0.01565606   -0.01565607   -0.01565604

     Total force =     0.038349     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.126206308  -0.126206309  -0.126206306
Si       0.126206308   0.126206309   0.126206306


     kinetic energy (Ekin) =     0.00072659 Ry
     temperature           =    76.47917902 K 
     Ekin + Etot (const)   =   -14.44794189 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        1.5 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.66E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44884885 Ry
     Harris-Foulkes estimate   =     -14.44884887 Ry
     estimated scf accuracy    <       0.00000118 Ry

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

     total cpu time spent up to now is        1.5 secs

     total energy              =     -14.44884900 Ry
     Harris-Foulkes estimate   =     -14.44884896 Ry
     estimated scf accuracy    <       0.00000009 Ry

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

     total cpu time spent up to now is        1.5 secs

     End of self-consistent calculation

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

    -4.7622   7.3243   7.3243   7.5373

     highest occupied level (ev):     7.5373

!    total energy              =     -14.44884900 Ry
     Harris-Foulkes estimate   =     -14.44884900 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01343510    0.01343511    0.01343508
     atom    2 type  1   force =    -0.01343510   -0.01343511   -0.01343508

     Total force =     0.032909     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.125982573  -0.125982574  -0.125982571
Si       0.125982573   0.125982574   0.125982571


     kinetic energy (Ekin) =     0.00090628 Ry
     temperature           =    95.39381211 K 
     Ekin + Etot (const)   =   -14.44794272 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        1.6 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.83E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44901570 Ry
     Harris-Foulkes estimate   =     -14.44901572 Ry
     estimated scf accuracy    <       0.00000144 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44901588 Ry
     Harris-Foulkes estimate   =     -14.44901583 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

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

    -4.7618   7.3373   7.3373   7.5108

     highest occupied level (ev):     7.5108

!    total energy              =     -14.44901589 Ry
     Harris-Foulkes estimate   =     -14.44901588 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.01097528    0.01097529    0.01097525
     atom    2 type  1   force =    -0.01097528   -0.01097529   -0.01097525

     Total force =     0.026884     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.125741991  -0.125741992  -0.125741989
Si       0.125741991   0.125741992   0.125741989


     kinetic energy (Ekin) =     0.00107237 Ry
     temperature           =   112.87607759 K 
     Ekin + Etot (const)   =   -14.44794351 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        1.6 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.11E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -14.44915749 Ry
     Harris-Foulkes estimate   =     -14.44915752 Ry
     estimated scf accuracy    <       0.00000166 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.6 secs

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

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.62E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

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

    -4.7616   7.3514   7.3514   7.4823

     highest occupied level (ev):     7.4823

!    total energy              =     -14.44915771 Ry
     Harris-Foulkes estimate   =     -14.44915771 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00831348    0.00831349    0.00831345
     atom    2 type  1   force =    -0.00831348   -0.00831349   -0.00831345

     Total force =     0.020364     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.125488649  -0.125488650  -0.125488646
Si       0.125488649   0.125488650   0.125488646


     kinetic energy (Ekin) =     0.00121349 Ry
     temperature           =   127.73009028 K 
     Ekin + Etot (const)   =   -14.44794422 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        1.7 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.34E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44926440 Ry
     Harris-Foulkes estimate   =     -14.44926442 Ry
     estimated scf accuracy    <       0.00000184 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.30E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44926463 Ry
     Harris-Foulkes estimate   =     -14.44926457 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.80E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

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

    -4.7614   7.3662   7.3662   7.4524

     highest occupied level (ev):     7.4524

!    total energy              =     -14.44926464 Ry
     Harris-Foulkes estimate   =     -14.44926464 Ry
     estimated scf accuracy    <          5.1E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00549190    0.00549191    0.00549187
     atom    2 type  1   force =    -0.00549190   -0.00549191   -0.00549187

     Total force =     0.013452     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.125226877  -0.125226878  -0.125226874
Si       0.125226877   0.125226878   0.125226874


     kinetic energy (Ekin) =     0.00131985 Ry
     temperature           =   138.92500635 K 
     Ekin + Etot (const)   =   -14.44794479 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        1.7 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.49E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44932884 Ry
     Harris-Foulkes estimate   =     -14.44932886 Ry
     estimated scf accuracy    <       0.00000196 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -14.44932910 Ry
     Harris-Foulkes estimate   =     -14.44932902 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

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

    -4.7613   7.3816   7.3816   7.4215

     highest occupied level (ev):     7.4215

!    total energy              =     -14.44932910 Ry
     Harris-Foulkes estimate   =     -14.44932910 Ry
     estimated scf accuracy    <          5.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =     0.00255608    0.00255610    0.00255606
     atom    2 type  1   force =    -0.00255608   -0.00255610   -0.00255606

     Total force =     0.006261     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.124961181  -0.124961182  -0.124961179
Si       0.124961181   0.124961182   0.124961179


     kinetic energy (Ekin) =     0.00138391 Ry
     temperature           =   145.66814242 K 
     Ekin + Etot (const)   =   -14.44794519 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        1.8 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.56E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44934609 Ry
     Harris-Foulkes estimate   =     -14.44934611 Ry
     estimated scf accuracy    <       0.00000201 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.52E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44934635 Ry
     Harris-Foulkes estimate   =     -14.44934628 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

    -4.7612   7.3903   7.3972   7.3972

     highest occupied level (ev):     7.3972

!    total energy              =     -14.44934636 Ry
     Harris-Foulkes estimate   =     -14.44934636 Ry
     estimated scf accuracy    <          5.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00044521   -0.00044519   -0.00044523
     atom    2 type  1   force =     0.00044521    0.00044519    0.00044523

     Total force =     0.001091     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.124696169  -0.124696170  -0.124696166
Si       0.124696169   0.124696170   0.124696166


     kinetic energy (Ekin) =     0.00140097 Ry
     temperature           =   147.46322299 K 
     Ekin + Etot (const)   =   -14.44794539 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        1.8 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.55E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44931461 Ry
     Harris-Foulkes estimate   =     -14.44931462 Ry
     estimated scf accuracy    <       0.00000200 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.50E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -14.44931487 Ry
     Harris-Foulkes estimate   =     -14.44931479 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

    -4.7613   7.3591   7.4128   7.4128

     highest occupied level (ev):     7.4128

!    total energy              =     -14.44931487 Ry
     Harris-Foulkes estimate   =     -14.44931487 Ry
     estimated scf accuracy    <          5.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00346066   -0.00346064   -0.00346069
     atom    2 type  1   force =     0.00346066    0.00346064    0.00346069

     Total force =     0.008477     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.124436469  -0.124436470  -0.124436466
Si       0.124436469   0.124436470   0.124436466


     kinetic energy (Ekin) =     0.00136949 Ry
     temperature           =   144.15032124 K 
     Ekin + Etot (const)   =   -14.44794538 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        1.9 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.44E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44923624 Ry
     Harris-Foulkes estimate   =     -14.44923624 Ry
     estimated scf accuracy    <       0.00000191 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44923649 Ry
     Harris-Foulkes estimate   =     -14.44923642 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

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

    -4.7614   7.3286   7.4281   7.4281

     highest occupied level (ev):     7.4281

!    total energy              =     -14.44923649 Ry
     Harris-Foulkes estimate   =     -14.44923649 Ry
     estimated scf accuracy    <          5.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00643719   -0.00643717   -0.00643721
     atom    2 type  1   force =     0.00643719    0.00643717    0.00643721

     Total force =     0.015768     Total SCF correction =     0.000015

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


ATOMIC_POSITIONS (alat)
Si      -0.124186649  -0.124186650  -0.124186647
Si       0.124186649   0.124186650   0.124186647


     kinetic energy (Ekin) =     0.00129134 Ry
     temperature           =   135.92364935 K 
     Ekin + Etot (const)   =   -14.44794516 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        1.9 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.25E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44911615 Ry
     Harris-Foulkes estimate   =     -14.44911614 Ry
     estimated scf accuracy    <       0.00000177 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44911637 Ry
     Harris-Foulkes estimate   =     -14.44911631 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

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

    -4.7617   7.2994   7.4429   7.4429

     highest occupied level (ev):     7.4429

!    total energy              =     -14.44911638 Ry
     Harris-Foulkes estimate   =     -14.44911638 Ry
     estimated scf accuracy    <          4.7E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.00932087   -0.00932085   -0.00932089
     atom    2 type  1   force =     0.00932087    0.00932085    0.00932089

     Total force =     0.022831     Total SCF correction =     0.000014

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


ATOMIC_POSITIONS (alat)
Si      -0.123951136  -0.123951138  -0.123951134
Si       0.123951136   0.123951138   0.123951134


     kinetic energy (Ekin) =     0.00117164 Ry
     temperature           =   123.32493168 K 
     Ekin + Etot (const)   =   -14.44794474 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        1.9 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.00E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44896250 Ry
     Harris-Foulkes estimate   =     -14.44896249 Ry
     estimated scf accuracy    <       0.00000157 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -14.44896270 Ry
     Harris-Foulkes estimate   =     -14.44896265 Ry
     estimated scf accuracy    <       0.00000013 Ry

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

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -4.7620   7.2718   7.4569   7.4569

     highest occupied level (ev):     7.4569

!    total energy              =     -14.44896271 Ry
     Harris-Foulkes estimate   =     -14.44896270 Ry
     estimated scf accuracy    <          4.2E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01205797   -0.01205796   -0.01205800
     atom    2 type  1   force =     0.01205797    0.01205796    0.01205800

     Total force =     0.029536     Total SCF correction =     0.000013

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


ATOMIC_POSITIONS (alat)
Si      -0.123734132  -0.123734133  -0.123734130
Si       0.123734132   0.123734133   0.123734130


     kinetic energy (Ekin) =     0.00101856 Ry
     temperature           =   107.21171690 K 
     Ekin + Etot (const)   =   -14.44794415 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        2.0 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.70E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44878597 Ry
     Harris-Foulkes estimate   =     -14.44878596 Ry
     estimated scf accuracy    <       0.00000133 Ry

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

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44878614 Ry
     Harris-Foulkes estimate   =     -14.44878609 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -4.7623   7.2465   7.4697   7.4697

     highest occupied level (ev):     7.4697

!    total energy              =     -14.44878614 Ry
     Harris-Foulkes estimate   =     -14.44878614 Ry
     estimated scf accuracy    <          3.5E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01459613   -0.01459612   -0.01459615
     atom    2 type  1   force =     0.01459613    0.01459612    0.01459615

     Total force =     0.035753     Total SCF correction =     0.000012

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


ATOMIC_POSITIONS (alat)
Si      -0.123539532  -0.123539533  -0.123539530
Si       0.123539532   0.123539533   0.123539530


     kinetic energy (Ekin) =     0.00084271 Ry
     temperature           =    88.70183041 K 
     Ekin + Etot (const)   =   -14.44794344 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        2.0 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.50E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44859898 Ry
     Harris-Foulkes estimate   =     -14.44859896 Ry
     estimated scf accuracy    <       0.00000106 Ry

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

     total cpu time spent up to now is        2.0 secs

     total energy              =     -14.44859911 Ry
     Harris-Foulkes estimate   =     -14.44859907 Ry
     estimated scf accuracy    <       0.00000009 Ry

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

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -4.7627   7.2238   7.4813   7.4813

     highest occupied level (ev):     7.4813

!    total energy              =     -14.44859911 Ry
     Harris-Foulkes estimate   =     -14.44859911 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01688587   -0.01688586   -0.01688589
     atom    2 type  1   force =     0.01688587    0.01688586    0.01688589

     Total force =     0.041362     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.123370851  -0.123370852  -0.123370849
Si       0.123370851   0.123370852   0.123370849


     kinetic energy (Ekin) =     0.00065645 Ry
     temperature           =    69.09691857 K 
     Ekin + Etot (const)   =   -14.44794266 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        2.1 secs

     per-process dynamical memory:     0.9 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.13E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44841481 Ry
     Harris-Foulkes estimate   =     -14.44841479 Ry
     estimated scf accuracy    <       0.00000079 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.93E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44841491 Ry
     Harris-Foulkes estimate   =     -14.44841488 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.25E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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

    -4.7630   7.2041   7.4913   7.4913

     highest occupied level (ev):     7.4913

!    total energy              =     -14.44841491 Ry
     Harris-Foulkes estimate   =     -14.44841491 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.01888058   -0.01888057   -0.01888060
     atom    2 type  1   force =     0.01888058    0.01888057    0.01888060

     Total force =     0.046248     Total SCF correction =     0.000009

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


ATOMIC_POSITIONS (alat)
Si      -0.123231150  -0.123231151  -0.123231149
Si       0.123231150   0.123231151   0.123231149


     kinetic energy (Ekin) =     0.00047304 Ry
     temperature           =    49.79091724 K 
     Ekin + Etot (const)   =   -14.44794187 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        2.1 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.71E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44824669 Ry
     Harris-Foulkes estimate   =     -14.44824668 Ry
     estimated scf accuracy    <       0.00000054 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.80E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -14.44824676 Ry
     Harris-Foulkes estimate   =     -14.44824674 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.68E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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

    -4.7633   7.1879   7.4996   7.4996

     highest occupied level (ev):     7.4996

!    total energy              =     -14.44824676 Ry
     Harris-Foulkes estimate   =     -14.44824676 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02053982   -0.02053981   -0.02053983
     atom    2 type  1   force =     0.02053982    0.02053981    0.02053983

     Total force =     0.050312     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123122977  -0.123122978  -0.123122976
Si       0.123122977   0.123122978   0.123122976


     kinetic energy (Ekin) =     0.00030562 Ry
     temperature           =    32.16870845 K 
     Ekin + Etot (const)   =   -14.44794114 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        2.2 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.62E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44810677 Ry
     Harris-Foulkes estimate   =     -14.44810676 Ry
     estimated scf accuracy    <       0.00000033 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.09E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44810681 Ry
     Harris-Foulkes estimate   =     -14.44810680 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.46E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

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

    -4.7636   7.1753   7.5061   7.5061

     highest occupied level (ev):     7.5061

!    total energy              =     -14.44810681 Ry
     Harris-Foulkes estimate   =     -14.44810681 Ry
     estimated scf accuracy    <          8.8E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02182911   -0.02182910   -0.02182912
     atom    2 type  1   force =     0.02182911    0.02182910    0.02182912

     Total force =     0.053470     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.123048310  -0.123048311  -0.123048310
Si       0.123048310   0.123048311   0.123048310


     kinetic energy (Ekin) =     0.00016629 Ry
     temperature           =    17.50307071 K 
     Ekin + Etot (const)   =   -14.44794052 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        2.2 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.55E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44800521 Ry
     Harris-Foulkes estimate   =     -14.44800521 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -14.44800523 Ry
     Harris-Foulkes estimate   =     -14.44800522 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  3     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.59E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

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

    -4.7638   7.1666   7.5105   7.5105

     highest occupied level (ev):     7.5105

!    total energy              =     -14.44800523 Ry
     Harris-Foulkes estimate   =     -14.44800523 Ry
     estimated scf accuracy    <          3.3E-10 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  1   force =    -0.02272115   -0.02272115   -0.02272116
     atom    2 type  1   force =     0.02272115    0.02272115    0.02272116

     Total force =     0.055655     Total SCF correction =     0.000004

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


ATOMIC_POSITIONS (alat)
Si      -0.123008519  -0.123008520  -0.123008519
Si       0.123008519   0.123008520   0.123008519


     kinetic energy (Ekin) =     0.00006516 Ry
     temperature           =     6.85903027 K 
     Ekin + Etot (const)   =   -14.44794007 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        2.3 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.25E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -14.44794943 Ry
     Harris-Foulkes estimate   =     -14.44794943 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=     8.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.45E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

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

    -4.7639   7.1620   7.5129   7.5129

     highest occupied level (ev):     7.5129

!    total energy              =     -14.44794943 Ry
     Harris-Foulkes estimate   =     -14.44794943 Ry
     estimated scf accuracy    <          3.6E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02319985   -0.02319985   -0.02319985
     atom    2 type  1   force =     0.02319985    0.02319985    0.02319985

     Total force =     0.056828     Total SCF correction =     0.000011

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


ATOMIC_POSITIONS (alat)
Si      -0.123004339  -0.123004339  -0.123004339
Si       0.123004339   0.123004339   0.123004339


     kinetic energy (Ekin) =     0.00000962 Ry
     temperature           =     1.01231748 K 
     Ekin + Etot (const)   =   -14.44793981 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        2.3 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  7.65E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

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

    -4.7639   7.1616   7.5131   7.5131

     highest occupied level (ev):     7.5131

!    total energy              =     -14.44794350 Ry
     Harris-Foulkes estimate   =     -14.44794350 Ry
     estimated scf accuracy    <          4.6E-10 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  1   force =    -0.02324661   -0.02324661   -0.02324661
     atom    2 type  1   force =     0.02324661    0.02324661    0.02324661

     Total force =     0.056942     Total SCF correction =     0.000006

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


ATOMIC_POSITIONS (alat)
Si      -0.123035840  -0.123035840  -0.123035841
Si       0.123035840   0.123035840   0.123035841


     kinetic energy (Ekin) =     0.00000371 Ry
     temperature           =     0.39081302 K 
     Ekin + Etot (const)   =   -14.44793979 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        2.4 secs

     per-process dynamical memory:     1.0 Mb

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.68E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -14.44798786 Ry
     Harris-Foulkes estimate   =     -14.44798786 Ry
     estimated scf accuracy    <       0.00000003 Ry

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

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

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

    -4.7638   7.1652   7.5112   7.5112

     highest occupied level (ev):     7.5112

!    total energy              =     -14.44798787 Ry
     Harris-Foulkes estimate   =     -14.44798787 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  1   force =    -0.02286566   -0.02286566   -0.02286566
     atom    2 type  1   force =     0.02286566    0.02286566    0.02286566

     Total force =     0.056009     Total SCF correction =     0.000008

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


ATOMIC_POSITIONS (alat)
Si      -0.123102439  -0.123102439  -0.123102440
Si       0.123102439   0.123102439   0.123102440


     kinetic energy (Ekin) =     0.00004787 Ry
     temperature           =     5.03869306 K 
     Ekin + Etot (const)   =   -14.44794000 Ry

     Linear momentum :    0.0000000000    0.0000000000    0.0000000000

     The maximum number of steps has been reached.

     End of molecular dynamics calculation

     diffusion coefficients :
     atom     1   D =       0.00000000 cm^2/s
     atom     2   D =       0.00000000 cm^2/s

     < D > =       0.00000000 cm^2/s

     Writing output data file pwscf.save

     init_run     :      0.02s CPU      0.02s WALL (       1 calls)
     electrons    :      0.39s CPU      0.39s WALL (      50 calls)
     update_pot   :      0.08s CPU      0.08s WALL (      49 calls)
     forces       :      0.09s CPU      0.06s WALL (      50 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.24s CPU      0.20s WALL (     196 calls)
     sum_band     :      0.05s CPU      0.07s WALL (     196 calls)
     v_of_rho     :      0.06s CPU      0.11s WALL (     197 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (     196 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.02s WALL (     393 calls)
     cegterg      :      0.22s CPU      0.19s WALL (     196 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.16s CPU      0.15s WALL (     523 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     326 calls)
     cdiaghg      :      0.02s CPU      0.02s WALL (     424 calls)

     Called by h_psi:
     h_psi:pot    :      0.16s CPU      0.15s WALL (     523 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (     523 calls)
     vloc_psi     :      0.14s CPU      0.14s WALL (     523 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     523 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     723 calls)
     fft          :      0.07s CPU      0.06s WALL (     985 calls)
     fftw         :      0.12s CPU      0.15s WALL (    4484 calls)


     PWSCF        :     2.32s CPU         2.39s WALL


   This run was terminated on:  10:11:18  12Jul2017            

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