
     Program PWSCF v.7.0rc1 starts on  1Dec2021 at 11:19:10 
        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
     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  plain     mixing
     energy convergence thresh.=      1.0E-04
     force convergence thresh. =      1.0E-03
     Exchange-correlation= SLA  PW   PBE  PBE
                           (   1   4   3   4   0   0   0)
     nstep                     =           50


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


     >>>> FCP Relaxation is activated <<<<<
     Initial Total Charge =     0.000000 e
     Target Fermi Energy  =    -0.312443 Ry
                          =    -4.251000 eV

     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        0.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     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 =  3.01E-04,  avg # of iterations =  6.0

     negative rho (up, down):  9.398E-05 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -49.52162921 Ry
     estimated scf accuracy    <       0.07294742 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.08E-04,  avg # of iterations =  1.0

     negative rho (up, down):  6.051E-06 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -49.51244733 Ry
     estimated scf accuracy    <       0.02598057 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.17E-04,  avg # of iterations =  3.0

     negative rho (up, down):  5.370E-06 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =     -49.51637022 Ry
     estimated scf accuracy    <       0.00153387 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.28E-05,  avg # of iterations =  3.5

     negative rho (up, down):  1.209E-07 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -49.51668623 Ry
     estimated scf accuracy    <       0.00050890 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.24E-06,  avg # of iterations =  2.0

     negative rho (up, down):  2.388E-08 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -49.51670320 Ry
     estimated scf accuracy    <       0.00006068 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  5.06E-07,  avg # of iterations =  3.2

     total cpu time spent up to now is        2.1 secs

     total energy              =     -49.51672396 Ry
     estimated scf accuracy    <       0.00000292 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.43E-08,  avg # of iterations =  3.5

     total cpu time spent up to now is        2.2 secs

     total energy              =     -49.51672154 Ry
     estimated scf accuracy    <       0.00001104 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.43E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

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

   -11.3509  -7.7755  -7.7755  -6.0669  -6.0669  -5.3118  -4.2896  -3.4166
    -2.1236  -2.0763

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

   -11.1028  -8.9080  -7.5313  -5.8391  -5.3886  -5.0741  -4.4954  -3.9353
    -3.0066  -1.8454

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

   -10.6086  -9.8731  -7.0456  -6.3259  -5.3877  -4.7317  -4.6016  -3.9027
    -2.6606  -1.3872

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

   -10.8550  -8.6637  -8.6637  -6.5091  -4.8367  -4.2734  -4.2734  -2.9600
    -2.7727  -2.7726

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

   -10.3614  -9.6271  -8.1773  -7.4551  -4.3649  -3.8433  -3.6670  -3.2608
    -2.4609  -2.3069

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

    -9.8694  -9.1376  -9.1376  -8.4096  -3.8940  -3.1980  -3.1980  -2.5044
    -2.1129  -2.0488

     the Fermi energy is    -4.2503 ev

!    total energy              =     -49.51672315 Ry
     estimated scf accuracy    <       0.00000020 Ry
     smearing contrib. (-TS)   =      -0.00022522 Ry
     internal energy E=F+TS    =     -49.51649793 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -144.99410206 Ry
     hartree contribution      =      73.05636575 Ry
     xc contribution           =     -39.22069307 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =      -0.00000000 Ry

     convergence has been achieved in   8 iterations

     BFGS Geometry Optimization
     Energy error            =      0.0E+00 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      5.5E-05


     bfgs converged in   1 scf cycles and   0 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03 Ry/Bohr)
     (criteria: force on FCP <  1.0E-02 eV)

     End of BFGS Geometry Optimization

     Final grand-energy       =     -49.5167231512 Ry
Begin final coordinates

ATOMIC_POSITIONS (angstrom)
Al            0.0000000000        0.0000000000        0.0000000000    0   0   0
Al            2.8634500380        0.0000000000        0.0000000000    0   0   0
Al            0.0000000000        2.8634500380        0.0000000000    0   0   0
Al            2.8634500380        2.8634500380        0.0000000000    0   0   0
End final coordinates


     FCP: Total Charge =     0.000000
     FCP: Fermi Energy =    -0.312388 Ry (   -4.250256 eV)
     FCP: Target Level =    -0.312443 Ry (   -4.251000 eV)
     FCP: Force on FCP =    -0.000055 Ry (   -0.000744 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc2_FCP_v00.save/

     init_run     :      0.56s CPU      0.60s WALL (       1 calls)
     electrons    :      1.56s CPU      1.72s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.07s WALL (       1 calls)
     potinit      :      0.04s CPU      0.04s WALL (       1 calls)
     hinit0       :      0.39s CPU      0.41s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.15s CPU      1.26s WALL (       9 calls)
     sum_band     :      0.22s CPU      0.24s WALL (       9 calls)
     v_of_rho     :      0.14s CPU      0.16s WALL (       9 calls)
     newd         :      0.04s CPU      0.05s WALL (       9 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.03s WALL (     114 calls)
     init_us_2:cp :      0.03s CPU      0.03s WALL (     114 calls)
     crmmdiagg    :      0.39s CPU      0.42s WALL (      30 calls)
     wfcrot       :      0.23s CPU      0.24s WALL (      36 calls)

     Called by *rmmdiagg:
     h_psi        :      0.88s CPU      0.94s WALL (     209 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     209 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      66 calls)

     Called by h_psi:
     h_psi:calbec :      0.04s CPU      0.05s WALL (     209 calls)
     vloc_psi     :      0.80s CPU      0.85s WALL (     209 calls)
     add_vuspsi   :      0.03s CPU      0.03s WALL (     209 calls)

     General routines
     calbec       :      0.06s CPU      0.06s WALL (     263 calls)
     fft          :      0.20s CPU      0.21s WALL (     100 calls)
     ffts         :      0.00s CPU      0.00s WALL (       9 calls)
     fftw         :      0.77s CPU      0.82s WALL (    3780 calls)

     Parallel routines

     PWSCF        :      2.18s CPU      2.45s WALL


   This run was terminated on:  11:19:13   1Dec2021            

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