
     Program PWSCF v.7.0rc1 starts on  1Dec2021 at 11:19:47 
        Git branch: dev-rism
        Last git commit: 0f89c8bb5a130116d85338b1454d7fb3d9957a45
        Last git commit date: Wed Dec 1 11:03:07 2021 +0900
        Last git commit subject: update Doc/release-notes                          

     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
     R & G space division:  proc/nbgrp/npool/nimage =       4
     0 MiB available memory on the printing compute node when the environment starts

     Waiting for input...
     Reading input from standard input

     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
     Message from routine iosys:
     mixing_mode=plain is ignored, 'TF' is adopted
     Message from routine iosys:
     accurate eigenvalues are required for all states: diago_full_acc=.TRUE.
     Found identity + ( -0.5000  0.0000  0.0000) symmetry
     This is a supercell, fractional translations are disabled
     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead

     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         187     187     54                 8037     8037    1261
     Max         188     188     56                 8044     8044    1262
     Sum         749     749    221                32157    32157    5047

     Using Slab Decomposition



     bravais-lattice index     =            0
     lattice parameter (alat)  =      10.8223  a.u.
     unit-cell volume          =    2655.9321 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        12.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     scf convergence threshold =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  TF        mixing
     Exchange-correlation= SLA  PW   PBE  PBE
                           (   1   4   3   4   0   0   0)

     Effective Screening Medium Method
     =================================
     Boundary Conditions: Metal-Slab-Metal
     total charge in unit cell        =   0.0000
     grid points for fit at edges     =        4 


     >>>>> Grand-Canonical SCF is activated <<<<<
     Initial Total Charge  =     0.000000 e
     Target Fermi Energy   =    -4.751000 eV
     Thr. of Fermi Energy  =     0.010000 eV
     Wave-shift of Kerker  =     0.400000 bohr^-1
     Wave-shift of Hartree =     1.500000 bohr^-1
     Mixing Rate of Fermi  =     0.050000

     celldm(1)=  10.822273  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   2.095374 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  0.477242 )  


     PseudoPot. # 1 for Al read from file:
     /Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/Al.pbe-n-van.UPF
     MD5 check sum: cbc97ad259b400557db688b98a6ada97
     Pseudo is Ultrasoft + core correction, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  893 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900


     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98154     Al( 1.00)

     16 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Al  tau(   2) = (   0.5000000   0.0000000   0.0000000  )
         3           Al  tau(   3) = (   0.0000000   0.5000000   0.0000000  )
         4           Al  tau(   4) = (   0.5000000   0.5000000   0.0000000  )

     number of k points=     6  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0833333   0.0833333   0.0000000), wk =   0.2222222
        k(    2) = (   0.0833333   0.2500000   0.0000000), wk =   0.4444444
        k(    3) = (   0.0833333   0.4166667   0.0000000), wk =   0.4444444
        k(    4) = (   0.2500000   0.2500000   0.0000000), wk =   0.2222222
        k(    5) = (   0.2500000   0.4166667   0.0000000), wk =   0.4444444
        k(    6) = (   0.4166667   0.4166667   0.0000000), wk =   0.2222222

     Dense  grid:    32157 G-vectors     FFT dimensions: (  32,  32,  72)

     Estimated max dynamical RAM per process >       9.36 MB

     Estimated total dynamical RAM >      37.46 MB

     Check: negative core charge=   -0.000012

     Initial potential from superposition of free atoms

     starting charge      11.9901, renormalised to      12.0000

     negative rho (up, down):  1.687E-04 0.000E+00
     Starting wfcs are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations = 17.8

     negative rho (up, down):  9.000E-06 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -49.53095199 Ry
     estimated scf accuracy    <       0.02371222 Ry

     total charge of GC-SCF    =      -0.00480501 e
     the Fermi energy          =      -5.16070019 eV
                        (error :       0.40970019 eV)

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.3

     total cpu time spent up to now is        0.9 secs

     total energy              =     -49.51012486 Ry
     estimated scf accuracy    <       0.01287084 Ry

     total charge of GC-SCF    =      -0.01399538 e
     the Fermi energy          =      -4.96402357 eV
                        (error :       0.21302357 eV)

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  7.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -49.51795785 Ry
     estimated scf accuracy    <       0.00025062 Ry

     total charge of GC-SCF    =      -0.00275473 e
     the Fermi energy          =      -4.42209081 eV
                        (error :       0.32890919 eV)

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.09E-06,  avg # of iterations =  3.5

     total cpu time spent up to now is        1.1 secs

     total energy              =     -49.51770110 Ry
     estimated scf accuracy    <       0.00019423 Ry

     total charge of GC-SCF    =       0.00519595 e
     the Fermi energy          =      -4.56319049 eV
                        (error :       0.18780951 eV)

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.62E-06,  avg # of iterations =  3.7

     total cpu time spent up to now is        1.2 secs

     total energy              =     -49.51791954 Ry
     estimated scf accuracy    <       0.00001185 Ry

     total charge of GC-SCF    =       0.01432052 e
     the Fermi energy          =      -4.55139812 eV
                        (error :       0.19960188 eV)

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.89E-08,  avg # of iterations = 10.8

     total cpu time spent up to now is        1.4 secs

     total energy              =     -49.51797749 Ry
     estimated scf accuracy    <       0.00000605 Ry

     total charge of GC-SCF    =       0.02331667 e
     the Fermi energy          =      -4.58963607 eV
                        (error :       0.16136393 eV)

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.06E-08,  avg # of iterations = 12.7

     total cpu time spent up to now is        1.5 secs

     total energy              =     -49.51776598 Ry
     estimated scf accuracy    <       0.00000198 Ry

     total charge of GC-SCF    =       0.03903898 e
     the Fermi energy          =      -4.63505465 eV
                        (error :       0.11594535 eV)

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-08,  avg # of iterations =  7.2

     total cpu time spent up to now is        1.7 secs

     total energy              =     -49.51774452 Ry
     estimated scf accuracy    <       0.00000052 Ry

     total charge of GC-SCF    =       0.03903063 e
     the Fermi energy          =      -4.72660777 eV
                        (error :       0.02439223 eV)

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.35E-09,  avg # of iterations =  8.8

     total cpu time spent up to now is        1.9 secs

     total energy              =     -49.51758127 Ry
     estimated scf accuracy    <       0.00000112 Ry

     total charge of GC-SCF    =       0.04264851 e
     the Fermi energy          =      -4.73121792 eV
                        (error :       0.01978208 eV)

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.35E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

          k = 0.0833 0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.8429  -8.2675  -8.2675  -6.5594  -6.5594  -5.7742  -4.7823  -3.9105
    -2.6144  -2.5442

          k = 0.0833 0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.5947  -9.4000  -8.0233  -6.3317  -5.8810  -5.5367  -4.9880  -4.4284
    -3.4717  -2.3136

          k = 0.0833 0.4167 0.0000 (  4016 PWs)   bands (ev):

   -11.1005 -10.3651  -7.5377  -6.8180  -5.8803  -5.2245  -5.0646  -4.3664
    -3.1533  -1.8558

          k = 0.2500 0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.3470  -9.1557  -9.1557  -7.0013  -5.2995  -4.7660  -4.7660  -3.4540
    -3.2379  -3.2379

          k = 0.2500 0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.8534 -10.1191  -8.6693  -7.9473  -4.8282  -4.3361  -4.1310  -3.7540
    -2.9538  -2.7726

          k = 0.4167 0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.3614  -9.6297  -9.6296  -8.9017  -4.3576  -3.6624  -3.6623  -2.9697
    -2.6062  -2.6061

     the Fermi energy is    -4.7447 ev

!    total energy              =     -49.51752846 Ry
     estimated scf accuracy    <       0.00000010 Ry

!    total charge of GC-SCF    =       0.04382689 e
     smearing contrib. (-TS)   =      -0.00036920 Ry
     internal energy E=F+TS    =     -49.51715927 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -144.55438373 Ry
     hartree contribution      =      72.61561230 Ry
     xc contribution           =     -39.20501529 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =      -0.01530400 Ry

     convergence has been achieved in  10 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
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000

     Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc2_GCSCF_vp05.save/

     init_run     :      0.40s CPU      0.41s WALL (       1 calls)
     electrons    :      1.45s CPU      1.50s WALL (       1 calls)
     forces       :      0.06s CPU      0.06s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
     hinit0       :      0.30s CPU      0.30s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.18s CPU      1.21s WALL (      10 calls)
     sum_band     :      0.13s CPU      0.14s WALL (      10 calls)
     v_of_rho     :      0.10s CPU      0.10s WALL (      11 calls)
     newd         :      0.03s CPU      0.03s WALL (      11 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     132 calls)
     init_us_2:cp :      0.02s CPU      0.02s WALL (     132 calls)
     cegterg      :      1.16s CPU      1.18s WALL (      63 calls)

     Called by *egterg:
     cdiaghg      :      0.06s CPU      0.06s WALL (     518 calls)
     h_psi        :      0.90s CPU      0.92s WALL (     524 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     524 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     455 calls)

     Called by h_psi:
     h_psi:calbec :      0.04s CPU      0.04s WALL (     524 calls)
     vloc_psi     :      0.83s CPU      0.84s WALL (     524 calls)
     add_vuspsi   :      0.03s CPU      0.03s WALL (     524 calls)

     General routines
     calbec       :      0.05s CPU      0.05s WALL (     608 calls)
     fft          :      0.15s CPU      0.15s WALL (     132 calls)
     ffts         :      0.00s CPU      0.00s WALL (      10 calls)
     fftw         :      0.76s CPU      0.78s WALL (    7348 calls)

     Parallel routines

     PWSCF        :      1.94s CPU      2.01s WALL


   This run was terminated on:  11:19:49   1Dec2021            

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