
     Program PWSCF v.6.5 starts on 30Dec2019 at  8: 6:13 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors

     MPI processes distributed on     1 nodes
     K-points division:     npool     =       4
     Reading input from scf.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

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         211     211     73                 2109     2109     411
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2620  a.u.
     unit-cell volume          =     270.1693 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     convergence threshold     =      1.0E-13
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Non magnetic calculation with spin-orbit


     celldm(1)=  10.262000  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:
     ../../pseudo/Si_r.upf
     MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
     Pseudo is Norm-conserving + core correction, Zval =  4.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1528 points, 10 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   1
                l(6) =   1
                l(7) =   2
                l(8) =   2
                l(9) =   2
               l(10) =   2

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08550     Si( 1.00)

     48 Sym. Ops., with inversion, found (24 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=     8
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0156250
        k(    2) = (  -0.2500000   0.2500000  -0.2500000), wk =   0.1250000
        k(    3) = (   0.5000000  -0.5000000   0.5000000), wk =   0.0625000
        k(    4) = (   0.0000000   0.5000000   0.0000000), wk =   0.0937500
        k(    5) = (   0.7500000  -0.2500000   0.7500000), wk =   0.3750000
        k(    6) = (   0.5000000   0.0000000   0.5000000), wk =   0.1875000
        k(    7) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0468750
        k(    8) = (  -0.5000000  -1.0000000   0.0000000), wk =   0.0937500

     Dense  grid:     2109 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       7.99 MB

     Estimated total dynamical RAM >      31.94 MB

     Initial potential from superposition of free atoms

     starting charge    7.99877, renormalised to    8.00000
     Starting wfcs are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  7.72E-04,  avg # of iterations =  1.1

     total cpu time spent up to now is        0.2 secs

     total energy              =     -16.89802755 Ry
     estimated scf accuracy    <       0.06086417 Ry

     iteration #  2     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.61E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -16.89987403 Ry
     estimated scf accuracy    <       0.00281575 Ry

     iteration #  3     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.52E-05,  avg # of iterations =  1.8

     total cpu time spent up to now is        0.3 secs

     total energy              =     -16.90015887 Ry
     estimated scf accuracy    <       0.00004016 Ry

     iteration #  4     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.02E-07,  avg # of iterations =  3.2

     total cpu time spent up to now is        0.3 secs

     total energy              =     -16.90019229 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  5     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.90E-09,  avg # of iterations =  3.5

     total cpu time spent up to now is        0.3 secs

     total energy              =     -16.90019248 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is        0.4 secs

     total energy              =     -16.90019248 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  7     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-11,  avg # of iterations =  2.4

     total cpu time spent up to now is        0.4 secs

     total energy              =     -16.90019248 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     iteration #  8     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.53E-13,  avg # of iterations =  3.8

     total cpu time spent up to now is        0.4 secs

     total energy              =     -16.90019248 Ry
     estimated scf accuracy    <          6.5E-13 Ry

     iteration #  9     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.2

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   283 PWs)   bands (ev):

    -5.6945  -5.6945   6.2547   6.2547   6.3028   6.3028   6.3028   6.3028

          k =-0.2500 0.2500-0.2500 (   274 PWs)   bands (ev):

    -4.8874  -4.8874   2.3497   2.3497   5.4991   5.4991   5.5304   5.5304

          k = 0.5000-0.5000 0.5000 (   266 PWs)   bands (ev):

    -3.3499  -3.3499  -0.6989  -0.6989   5.0558   5.0558   5.0875   5.0875

          k = 0.0000 0.5000 0.0000 (   258 PWs)   bands (ev):

    -4.5966  -4.5966   2.7789   2.7789   4.3736   4.3736   4.3820   4.3820

          k = 0.7500-0.2500 0.7500 (   262 PWs)   bands (ev):

    -2.9590  -2.9590  -0.1013  -0.1013   2.7312   2.7312   4.0590   4.0590

          k = 0.5000 0.0000 0.5000 (   264 PWs)   bands (ev):

    -3.6396  -3.6396   0.8060   0.8060   2.5087   2.5087   4.9408   4.9408

          k = 0.0000-1.0000 0.0000 (   254 PWs)   bands (ev):

    -1.5268  -1.5268  -1.5268  -1.5268   3.4083   3.4083   3.4083   3.4083

          k =-0.5000-1.0000 0.0000 (   264 PWs)   bands (ev):

    -1.3723  -1.3723  -1.3667  -1.3667   2.4008   2.4008   2.4137   2.4137

     highest occupied level (ev):     6.3028

!    total energy              =     -16.90019248 Ry
     estimated scf accuracy    <          3.9E-15 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =       4.97570967 Ry
     hartree contribution      =       1.11469076 Ry
     xc contribution           =      -6.19293772 Ry
     ewald contribution        =     -16.79765520 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=        4.76
   0.00003239   0.00000000   0.00000000            4.76        0.00        0.00
   0.00000000   0.00003239   0.00000000            0.00        4.76        0.00
   0.00000000   0.00000000   0.00003239            0.00        0.00        4.76


     Writing output data file ./si.save/
 
     init_run     :      0.03s CPU      0.05s WALL (       1 calls)
     electrons    :      0.29s CPU      0.29s WALL (       1 calls)
     forces       :      0.01s CPU      0.01s WALL (       1 calls)
     stress       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)
     hinit0       :      0.02s CPU      0.03s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.22s CPU      0.23s WALL (      10 calls)
     sum_band     :      0.03s CPU      0.03s WALL (      10 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (      10 calls)
     mix_rho      :      0.01s CPU      0.01s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (      46 calls)
     cegterg      :      0.14s CPU      0.14s WALL (      20 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.13s CPU      0.13s WALL (      76 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      54 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (      72 calls)

     Called by h_psi:
     h_psi:calbec :      0.01s CPU      0.01s WALL (      76 calls)
     vloc_psi     :      0.11s CPU      0.11s WALL (      76 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (      76 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (      86 calls)
     fft          :      0.01s CPU      0.01s WALL (     155 calls)
     ffts         :      0.00s CPU      0.00s WALL (      40 calls)
     fftw         :      0.11s CPU      0.11s WALL (    2328 calls)
 
     Parallel routines
 
     PWSCF        :      0.45s CPU      0.49s WALL

 
   This run was terminated on:   8: 6:13  30Dec2019            

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