
     Program PWSCF v.7.5 starts on 22Sep2026 at 21:32:23 

     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);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          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
     8639 MiB available memory on the printing compute node when the environment starts

     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) =  4

     R & G space division:  proc/nbgrp/npool/nimage =       4
     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         571     214     63                18093     4156     682
     Max         572     217     64                18095     4157     686
     Sum        2287     859    253                72377    16625    2733

     Using Slab Decomposition



     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2000  a.u.
     unit-cell volume          =     265.3020 (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     =      60.0000  Ry
     charge density cutoff     =     640.0000  Ry
     scf convergence threshold =      1.0E-10
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=  10.200000  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.pbe-n-rrkjus_psl.1.0.0.UPF
     MD5 check sum: fa25574f73a70a4139f2adfbefec430c
     Pseudo is Ultrasoft + core correction, Zval =  4.0
     Generated using &quot;atomic&quot; code by A. Dal Corso  v.6.3
     Using radial grid of 1141 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
     Si                4.00    28.08500     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=    29
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0039062
        k(    2) = (  -0.1250000   0.1250000  -0.1250000), wk =   0.0312500
        k(    3) = (  -0.2500000   0.2500000  -0.2500000), wk =   0.0312500
        k(    4) = (  -0.3750000   0.3750000  -0.3750000), wk =   0.0312500
        k(    5) = (   0.5000000  -0.5000000   0.5000000), wk =   0.0156250
        k(    6) = (   0.0000000   0.2500000   0.0000000), wk =   0.0234375
        k(    7) = (  -0.1250000   0.3750000  -0.1250000), wk =   0.0937500
        k(    8) = (  -0.2500000   0.5000000  -0.2500000), wk =   0.0937500
        k(    9) = (   0.6250000  -0.3750000   0.6250000), wk =   0.0937500
        k(   10) = (   0.5000000  -0.2500000   0.5000000), wk =   0.0937500
        k(   11) = (   0.3750000  -0.1250000   0.3750000), wk =   0.0937500
        k(   12) = (   0.2500000   0.0000000   0.2500000), wk =   0.0468750
        k(   13) = (   0.0000000   0.5000000   0.0000000), wk =   0.0234375
        k(   14) = (  -0.1250000   0.6250000  -0.1250000), wk =   0.0937500
        k(   15) = (   0.7500000  -0.2500000   0.7500000), wk =   0.0937500
        k(   16) = (   0.6250000  -0.1250000   0.6250000), wk =   0.0937500
        k(   17) = (   0.5000000   0.0000000   0.5000000), wk =   0.0468750
        k(   18) = (   0.0000000   0.7500000   0.0000000), wk =   0.0234375
        k(   19) = (   0.8750000  -0.1250000   0.8750000), wk =   0.0937500
        k(   20) = (   0.7500000   0.0000000   0.7500000), wk =   0.0468750
        k(   21) = (   0.0000000  -1.0000000   0.0000000), wk =   0.0117188
        k(   22) = (  -0.2500000   0.5000000   0.0000000), wk =   0.0937500
        k(   23) = (   0.6250000  -0.3750000   0.8750000), wk =   0.1875000
        k(   24) = (   0.5000000  -0.2500000   0.7500000), wk =   0.0937500
        k(   25) = (   0.7500000  -0.2500000   1.0000000), wk =   0.0937500
        k(   26) = (   0.6250000  -0.1250000   0.8750000), wk =   0.1875000
        k(   27) = (   0.5000000   0.0000000   0.7500000), wk =   0.0937500
        k(   28) = (  -0.2500000  -1.0000000   0.0000000), wk =   0.0468750
        k(   29) = (  -0.5000000  -1.0000000   0.0000000), wk =   0.0234375

     Dense  grid:    72377 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    16625 G-vectors     FFT dimensions: (  36,  36,  36)

     Estimated max dynamical RAM per process >      69.89 MB

     Estimated total dynamical RAM >     279.56 MB

     Initial potential from superposition of free atoms

     starting charge       7.9989, renormalised to       8.0000
     Starting wfcs are    8 randomized atomic wfcs

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:    25.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 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 =  6.40E-04,  avg # of iterations =  1.5

     total cpu time spent up to now is        1.2 secs

     total energy              =     -22.83581101 Ry
     estimated scf accuracy    <       0.05540955 Ry

     iteration #  2     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.93E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -22.83770169 Ry
     estimated scf accuracy    <       0.00288592 Ry

     iteration #  3     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.61E-05,  avg # of iterations =  2.8

     total cpu time spent up to now is        1.8 secs

     total energy              =     -22.83851531 Ry
     estimated scf accuracy    <       0.00011028 Ry

     iteration #  4     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -22.83858648 Ry
     estimated scf accuracy    <       0.00001356 Ry

     iteration #  5     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-07,  avg # of iterations =  3.4

     total cpu time spent up to now is        2.5 secs

     total energy              =     -22.83859190 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration #  6     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-09,  avg # of iterations =  5.2

     total cpu time spent up to now is        3.0 secs

     total energy              =     -22.83859227 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  7     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-09,  avg # of iterations =  2.1

     total cpu time spent up to now is        4.1 secs

     total energy              =     -22.83859229 Ry
     estimated scf accuracy    <          5.6E-09 Ry

     iteration #  8     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.01E-11,  avg # of iterations =  4.7

     total cpu time spent up to now is        8.4 secs

     total energy              =     -22.83859230 Ry
     estimated scf accuracy    <          4.7E-10 Ry

     iteration #  9     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.92E-12,  avg # of iterations =  3.1

     total cpu time spent up to now is       10.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2085 PWs)   bands (ev):

    -5.6925   6.3971   6.3971   6.3971

          k =-0.1250 0.1250-0.1250 (  2079 PWs)   bands (ev):

    -5.4851   4.7905   6.1023   6.1023

          k =-0.2500 0.2500-0.2500 (  2067 PWs)   bands (ev):

    -4.8799   2.4336   5.6245   5.6245

          k =-0.3750 0.3750-0.3750 (  2072 PWs)   bands (ev):

    -3.9693   0.3822   5.2938   5.2938

          k = 0.5000-0.5000 0.5000 (  2060 PWs)   bands (ev):

    -3.3148  -0.6619   5.1809   5.1809

          k = 0.0000 0.2500 0.0000 (  2077 PWs)   bands (ev):

    -5.4153   5.0789   5.5725   5.5725

          k =-0.1250 0.3750-0.1250 (  2065 PWs)   bands (ev):

    -4.9392   3.1559   5.0525   5.1403

          k =-0.2500 0.5000-0.2500 (  2072 PWs)   bands (ev):

    -4.1099   1.0615   4.5415   4.7817

          k = 0.6250-0.3750 0.6250 (  2080 PWs)   bands (ev):

    -3.2286  -0.4310   4.0881   4.8085

          k = 0.5000-0.2500 0.5000 (  2083 PWs)   bands (ev):

    -3.4796  -0.0520   3.9006   5.1115

          k = 0.3750-0.1250 0.3750 (  2078 PWs)   bands (ev):

    -4.4217   1.7321   4.0483   5.6123

          k = 0.2500 0.0000 0.2500 (  2067 PWs)   bands (ev):

    -5.1436   3.7042   4.7343   6.1018

          k = 0.0000 0.5000 0.0000 (  2045 PWs)   bands (ev):

    -4.5936   2.8812   4.4712   4.4712

          k =-0.1250 0.6250-0.1250 (  2079 PWs)   bands (ev):

    -3.8718   1.4337   3.6780   4.1486

          k = 0.7500-0.2500 0.7500 (  2081 PWs)   bands (ev):

    -2.9272  -0.0381   2.8012   4.1528

          k = 0.6250-0.1250 0.6250 (  2088 PWs)   bands (ev):

    -2.7166  -0.3041   2.3329   4.4777

          k = 0.5000 0.0000 0.5000 (  2085 PWs)   bands (ev):

    -3.6141   0.8806   2.5721   5.0471

          k = 0.0000 0.7500 0.0000 (  2084 PWs)   bands (ev):

    -3.2601   0.6228   3.7437   3.7437

          k = 0.8750-0.1250 0.8750 (  2089 PWs)   bands (ev):

    -2.3471  -0.4784   2.8940   3.6668

          k = 0.7500 0.0000 0.7500 (  2085 PWs)   bands (ev):

    -1.8944  -0.8851   2.0071   3.9291

          k = 0.0000-1.0000 0.0000 (  2100 PWs)   bands (ev):

    -1.4818  -1.4818   3.4945   3.4945

          k =-0.2500 0.5000 0.0000 (  2074 PWs)   bands (ev):

    -4.3417   2.0886   3.6313   4.9458

          k = 0.6250-0.3750 0.8750 (  2080 PWs)   bands (ev):

    -3.4369   0.5079   3.0204   4.4317

          k = 0.5000-0.2500 0.7500 (  2092 PWs)   bands (ev):

    -2.7684  -0.4598   2.8939   4.1960

          k = 0.7500-0.2500 1.0000 (  2085 PWs)   bands (ev):

    -3.0569   0.4007   2.9706   3.5829

          k = 0.6250-0.1250 0.8750 (  2092 PWs)   bands (ev):

    -2.1633  -0.5846   2.2566   3.3781

          k = 0.5000 0.0000 0.7500 (  2091 PWs)   bands (ev):

    -2.5201  -0.2166   2.0857   3.7623

          k =-0.2500-1.0000 0.0000 (  2098 PWs)   bands (ev):

    -1.4000  -1.4000   2.9132   2.9132

          k =-0.5000-1.0000 0.0000 (  2120 PWs)   bands (ev):

    -1.3095  -1.3095   2.4648   2.4648

     highest occupied level (ev):     6.3971

!    total energy              =     -22.83859230 Ry
     estimated scf accuracy    <          4.3E-11 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =       5.30781076 Ry
     hartree contribution      =       1.08523150 Ry
     xc contribution           =     -12.33187599 Ry
     ewald contribution        =     -16.89975857 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=       38.45
   0.00026138   0.00000000   0.00000000           38.45        0.00        0.00
   0.00000000   0.00026138  -0.00000000            0.00       38.45       -0.00
   0.00000000  -0.00000000   0.00026138            0.00       -0.00       38.45


     Writing all to output data dir ./tmp/si.save/ :
     XML data file, charge density, pseudopotentials, collected wavefunctions

     init_run     :      0.63s CPU      0.65s WALL (       1 calls)
     electrons    :      6.57s CPU      9.71s WALL (       1 calls)
     forces       :      0.53s CPU      0.80s WALL (       1 calls)
     stress       :      1.37s CPU      2.45s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.08s CPU      0.09s WALL (       1 calls)
     potinit      :      0.14s CPU      0.14s WALL (       1 calls)
     hinit0       :      0.25s CPU      0.25s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.52s CPU      6.67s WALL (      10 calls)
     sum_band     :      1.05s CPU      1.47s WALL (      10 calls)
     v_of_rho     :      0.24s CPU      0.41s WALL (      10 calls)
     newd         :      0.68s CPU      0.99s WALL (      10 calls)
     mix_rho      :      0.04s CPU      0.07s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.10s CPU      0.11s WALL (     667 calls)
     cegterg      :      4.26s CPU      6.32s WALL (     290 calls)

     Called by *egterg:
     cdiaghg      :      0.15s CPU      0.26s WALL (    1124 calls)
     h_psi        :      2.94s CPU      4.22s WALL (    1182 calls)
     s_psi        :      0.17s CPU      0.19s WALL (    1182 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     863 calls)

     Called by h_psi:
     h_psi:calbec :      0.54s CPU      0.78s WALL (    1182 calls)
     vloc_psi     :      2.23s CPU      3.22s WALL (    1182 calls)
                                        0.00s GPU  (    1182 calls)
     add_vuspsi   :      0.17s CPU      0.20s WALL (    1182 calls)

     General routines
     calbec       :      1.44s CPU      2.09s WALL (    1965 calls)
     fft          :      0.38s CPU      0.55s WALL (     154 calls)
     ffts         :      0.11s CPU      0.11s WALL (      20 calls)
     fftw         :      2.37s CPU      3.37s WALL (    8936 calls)
     interpolate  :      0.12s CPU      0.13s WALL (      10 calls)

     Parallel routines

     PWSCF        :      9.22s CPU     13.73s WALL


   This run was terminated on:  21:32:37  22Sep2026            

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