
     Program PWSCF v.6.5 starts on 19May2020 at 14: 7:20 

     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 & OpenMP), running on       4 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Fft bands division:     nmany     =       1
     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) =  3

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

     Found symmetry operation: I + ( -0.5000  0.0000  0.0000)
     This is a supercell, fractional translations are disabled
     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead

     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



     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
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA PW PBE PBE
                           (   1   4   3   4   0   0   0)
     nstep                     =           50


     Effective Screening Medium Method
     =================================
     Boundary Conditions: Vacuum-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  =    -0.312296 Ry
                          =    -4.249000 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/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)

      8 Sym. Ops. (no 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   11.99014, renormalised to   12.00000

     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        0.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.7

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

     Davidson diagonalization with overlap
     ethr =  1.98E-04,  avg # of iterations =  8.0

     negative rho (up, down):  9.255E-05 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -49.52186944 Ry
     estimated scf accuracy    <       0.07002713 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.84E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.563E-06 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -49.51172855 Ry
     estimated scf accuracy    <       0.02665603 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.22E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -49.51477528 Ry
     estimated scf accuracy    <       0.00051642 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.30E-06,  avg # of iterations = 12.5

     total cpu time spent up to now is        1.4 secs

     total energy              =     -49.51661156 Ry
     estimated scf accuracy    <       0.00011958 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.97E-07,  avg # of iterations =  6.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -49.51661324 Ry
     estimated scf accuracy    <       0.00019193 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.97E-07,  avg # of iterations =  3.7

     total cpu time spent up to now is        1.8 secs

     total energy              =     -49.51665302 Ry
     estimated scf accuracy    <       0.00019459 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.97E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =     -49.51666990 Ry
     estimated scf accuracy    <       0.00000312 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.60E-08,  avg # of iterations =  7.2

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

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

   -11.3494  -7.7740  -7.7739  -6.0654  -6.0653  -5.3103  -4.2882  -3.4150
    -2.1220  -2.0749

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

   -11.1013  -8.9065  -7.5298  -5.8376  -5.3872  -5.0727  -4.4939  -3.9337
    -3.0047  -1.8440

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

   -10.6070  -9.8716  -7.0441  -6.3244  -5.3862  -4.7302  -4.6001  -3.9012
    -2.6590  -1.3858

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

   -10.8535  -8.6622  -8.6621  -6.5076  -4.8353  -4.2719  -4.2718  -2.9583
    -2.7708  -2.7707

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

   -10.3599  -9.6256  -8.1758  -7.4536  -4.3635  -3.8418  -3.6655  -3.2590
    -2.4591  -2.3052

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

    -9.8679  -9.1361  -9.1361  -8.4081  -3.8925  -3.1964  -3.1964  -2.5027
    -2.1113  -2.0470

     the Fermi energy is    -4.2488 ev

!    total energy              =     -49.51668443 Ry
     estimated scf accuracy    <       0.00000029 Ry
     smearing contrib. (-TS)   =      -0.00022507 Ry
     internal energy E=F+TS    =     -49.51645936 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.17330691 Ry
     hartree contribution      =     160.64532293 Ry
     xc contribution           =     -39.22059170 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.00000000 Ry

     convergence has been achieved in   8 iterations

     BFGS Geometry Optimization

     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       =     -49.5166844273 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 =    -0.312278 Ry (   -4.248760 eV)
     FCP: Target Level =    -0.312296 Ry (   -4.249000 eV)
     FCP: Force on FCP =    -0.000018 Ry (   -0.000240 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_v00.save/

     init_run     :      0.21s CPU      0.23s WALL (       1 calls)
     electrons    :      1.78s CPU      1.85s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.08s CPU      0.08s WALL (       1 calls)
     potinit      :      0.03s CPU      0.03s WALL (       1 calls)
     hinit0       :      0.06s CPU      0.06s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.43s CPU      1.46s WALL (       9 calls)
     sum_band     :      0.21s CPU      0.22s WALL (       9 calls)
     v_of_rho     :      0.10s CPU      0.11s WALL (       9 calls)
     newd         :      0.03s CPU      0.04s WALL (       9 calls)
     mix_rho      :      0.01s CPU      0.03s WALL (       9 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (     114 calls)
     cegterg      :      1.41s CPU      1.44s WALL (      54 calls)

     Called by *egterg:
     cdiaghg      :      0.06s CPU      0.06s WALL (     306 calls)
     h_psi        :      1.23s CPU      1.26s WALL (     318 calls)
     s_psi        :      0.02s CPU      0.02s WALL (     318 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     258 calls)

     Called by h_psi:
     h_psi:calbec :      0.03s CPU      0.03s WALL (     318 calls)
     vloc_psi     :      1.18s CPU      1.21s WALL (     318 calls)
     add_vuspsi   :      0.02s CPU      0.02s WALL (     318 calls)

     General routines
     calbec       :      0.03s CPU      0.04s WALL (     372 calls)
     fft          :      0.05s CPU      0.06s WALL (     100 calls)
     ffts         :      0.00s CPU      0.00s WALL (       9 calls)
     fftw         :      1.22s CPU      1.25s WALL (    4824 calls)

     Parallel routines
     fft_scatt_xy :      0.13s CPU      0.13s WALL (    4933 calls)
     fft_scatt_yz :      0.36s CPU      0.37s WALL (    4933 calls)

     PWSCF        :      2.10s CPU      2.24s WALL


   This run was terminated on:  14: 7:23  19May2020            

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