
     Program PWSCF v.6.5 starts on 19May2020 at 14: 7:33 

     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  =    -0.275546 Ry
                          =    -3.749000 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

     number of scf cycles    =   1
     number of bfgs steps    =   0

     grand-energy       new  =     -49.5166844273 Ry

     new trust radius        =       0.1836585733 bohr
     new conv_thr            =       0.0000010000 Ry


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


     FCP: Total Charge =     0.000000  ->    -0.015097
     FCP: Fermi Energy =    -0.312278 Ry (   -4.248760 eV)
     FCP: Target Level =    -0.275546 Ry (   -3.749000 eV)
     FCP: Force on FCP =     0.036732 Ry (    0.499760 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.00000, renormalised to   12.01510

     total cpu time spent up to now is        2.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.2

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

     Davidson diagonalization with overlap
     ethr =  6.03E-10,  avg # of iterations =  9.5

     total cpu time spent up to now is        2.8 secs

     End of self-consistent calculation

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

   -11.3531  -7.7776  -7.7776  -6.0691  -6.0691  -5.3129  -4.2918  -3.4189
    -2.1254  -2.0775

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

   -11.1050  -8.9102  -7.5334  -5.8414  -5.3908  -5.0753  -4.4976  -3.9375
    -3.0075  -1.8466

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

   -10.6107  -9.8753  -7.0477  -6.3280  -5.3899  -4.7340  -4.6028  -3.9038
    -2.6628  -1.3884

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

   -10.8572  -8.6658  -8.6658  -6.5112  -4.8379  -4.2756  -4.2756  -2.9622
    -2.7735  -2.7735

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

   -10.3636  -9.6293  -8.1794  -7.4573  -4.3661  -3.8455  -3.6681  -3.2628
    -2.4630  -2.3079

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

    -9.8716  -9.1398  -9.1398  -8.4118  -3.8951  -3.1991  -3.1991  -2.5054
    -2.1151  -2.0508

     the Fermi energy is    -4.2478 ev

!    total energy              =     -49.51698892 Ry
     estimated scf accuracy    <          9.9E-09 Ry
     smearing contrib. (-TS)   =      -0.00020100 Ry
     internal energy E=F+TS    =     -49.51678792 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.57231123 Ry
     hartree contribution      =     161.04942738 Ry
     xc contribution           =     -39.23018030 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =       0.00415990 Ry

     convergence has been achieved in   1 iterations

     number of scf cycles    =   2
     number of bfgs steps    =   1

     grand-energy       old  =     -49.5166844273 Ry
     grand-energy       new  =     -49.5169889206 Ry


     WARNING: bfgs curvature condition failed, Theta= 0.801
     new trust radius        =       0.2020244307 bohr
     new conv_thr            =       0.0000000100 Ry


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


     FCP: Total Charge =    -0.015097  ->    -0.031704
     FCP: Fermi Energy =    -0.312210 Ry (   -4.247835 eV)
     FCP: Target Level =    -0.275546 Ry (   -3.749000 eV)
     FCP: Force on FCP =     0.036664 Ry (    0.498835 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.01510, renormalised to   12.03170

     total cpu time spent up to now is        2.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.7

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.51707221 Ry
     estimated scf accuracy    <       0.00054707 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.55E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.2 secs

     total energy              =     -49.51679697 Ry
     estimated scf accuracy    <       0.00026739 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.22E-06,  avg # of iterations =  6.8

     total cpu time spent up to now is        3.4 secs

     total energy              =     -49.51578538 Ry
     estimated scf accuracy    <       0.00195684 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.22E-06,  avg # of iterations =  9.3

     total cpu time spent up to now is        3.7 secs

     total energy              =     -49.51921480 Ry
     estimated scf accuracy    <       0.00374436 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.22E-06,  avg # of iterations =  6.3

     total cpu time spent up to now is        3.9 secs

     total energy              =     -49.51603733 Ry
     estimated scf accuracy    <       0.00959886 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.22E-06,  avg # of iterations =  8.7

     total cpu time spent up to now is        4.2 secs

     total energy              =     -49.51697108 Ry
     estimated scf accuracy    <       0.00065305 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.22E-06,  avg # of iterations =  1.7

     total cpu time spent up to now is        4.3 secs

     total energy              =     -49.51698456 Ry
     estimated scf accuracy    <       0.00028407 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.22E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.4 secs

     total energy              =     -49.51698855 Ry
     estimated scf accuracy    <       0.00024279 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.02E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.5 secs

     total energy              =     -49.51693954 Ry
     estimated scf accuracy    <       0.00022003 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.83E-06,  avg # of iterations =  3.3

     total cpu time spent up to now is        4.7 secs

     total energy              =     -49.51698262 Ry
     estimated scf accuracy    <       0.00003498 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.91E-07,  avg # of iterations =  4.7

     total cpu time spent up to now is        4.8 secs

     total energy              =     -49.51704594 Ry
     estimated scf accuracy    <       0.00001481 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.23E-07,  avg # of iterations =  1.3

     total cpu time spent up to now is        5.0 secs

     total energy              =     -49.51704490 Ry
     estimated scf accuracy    <       0.00000776 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.45E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.1 secs

     total energy              =     -49.51704848 Ry
     estimated scf accuracy    <       0.00000557 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.63E-08,  avg # of iterations =  1.3

     total cpu time spent up to now is        5.2 secs

     total energy              =     -49.51705465 Ry
     estimated scf accuracy    <       0.00000854 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.63E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.4 secs

     total energy              =     -49.51705030 Ry
     estimated scf accuracy    <       0.00001033 Ry

     iteration # 16     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.63E-08,  avg # of iterations =  1.3

     total cpu time spent up to now is        5.5 secs

     total energy              =     -49.51704819 Ry
     estimated scf accuracy    <       0.00000276 Ry

     iteration # 17     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.29E-08,  avg # of iterations =  3.8

     total cpu time spent up to now is        5.6 secs

     total energy              =     -49.51705172 Ry
     estimated scf accuracy    <       0.00000071 Ry

     iteration # 18     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.91E-09,  avg # of iterations =  6.5

     total cpu time spent up to now is        5.9 secs

     total energy              =     -49.51704799 Ry
     estimated scf accuracy    <       0.00000388 Ry

     iteration # 19     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.91E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.0 secs

     total energy              =     -49.51703811 Ry
     estimated scf accuracy    <       0.00000272 Ry

     iteration # 20     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.91E-09,  avg # of iterations =  4.3

     total cpu time spent up to now is        6.1 secs

     total energy              =     -49.51703948 Ry
     estimated scf accuracy    <       0.00000081 Ry

     iteration # 21     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.91E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.3 secs

     total energy              =     -49.51703941 Ry
     estimated scf accuracy    <       0.00000049 Ry

     iteration # 22     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.09E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.4 secs

     total energy              =     -49.51703955 Ry
     estimated scf accuracy    <       0.00000056 Ry

     iteration # 23     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.09E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.5 secs

     total energy              =     -49.51704265 Ry
     estimated scf accuracy    <       0.00000125 Ry

     iteration # 24     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.09E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is        6.7 secs

     total energy              =     -49.51704289 Ry
     estimated scf accuracy    <       0.00000295 Ry

     iteration # 25     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.09E-09,  avg # of iterations =  4.3

     total cpu time spent up to now is        6.9 secs

     total energy              =     -49.51704258 Ry
     estimated scf accuracy    <       0.00000038 Ry

     iteration # 26     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.14E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.0 secs

     total energy              =     -49.51704222 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 27     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.35E-10,  avg # of iterations =  5.8

     total cpu time spent up to now is        7.2 secs

     total energy              =     -49.51704192 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 28     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  5.7

     total cpu time spent up to now is        7.5 secs

     total energy              =     -49.51704180 Ry
     estimated scf accuracy    <       0.00000045 Ry

     iteration # 29     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  4.2

     total cpu time spent up to now is        7.7 secs

     total energy              =     -49.51704209 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 30     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  3.7

     total cpu time spent up to now is        7.9 secs

     total energy              =     -49.51704275 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration # 31     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.0 secs

     total energy              =     -49.51704311 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration # 32     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  6.8

     total cpu time spent up to now is        8.3 secs

     total energy              =     -49.51704355 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration # 33     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.4 secs

     total energy              =     -49.51704387 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 34     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.5 secs

     total energy              =     -49.51704379 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration # 35     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  3.7

     total cpu time spent up to now is        8.7 secs

     End of self-consistent calculation

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

   -10.6315  -7.0559  -7.0559  -5.3472  -5.3472  -4.6134  -3.5696  -2.6959
    -1.4048  -1.3738

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

   -10.3834  -8.1885  -6.8117  -5.1194  -4.6689  -4.3756  -3.7756  -3.2150
    -2.3063  -1.1427

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

    -9.8891  -9.1537  -6.3260  -5.6062  -4.6679  -4.0118  -3.9028  -3.2033
    -1.9406  -0.6842

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

   -10.1356  -7.9442  -7.9442  -5.7894  -4.1381  -3.5535  -3.5535  -2.2393
    -2.0721  -2.0721

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

    -9.6420  -8.9076  -7.4577  -6.7355  -3.6660  -3.1234  -2.9675  -2.5406
    -1.7409  -1.6061

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

    -9.1499  -8.4181  -8.4181  -7.6901  -3.1947  -2.4982  -2.4982  -1.8041
    -1.3926  -1.3280

     the Fermi energy is    -3.5288 ev

!    total energy              =     -49.51704274 Ry
     estimated scf accuracy    <          5.7E-09 Ry
     smearing contrib. (-TS)   =      -0.00015773 Ry
     internal energy E=F+TS    =     -49.51688501 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.80866899 Ry
     hartree contribution      =     161.28304500 Ry
     xc contribution           =     -39.23211314 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =       0.00873579 Ry

     convergence has been achieved in  35 iterations

     number of scf cycles    =   3
     number of bfgs steps    =   2

     grand-energy       old  =     -49.5169889206 Ry
     grand-energy       new  =     -49.5170427415 Ry

     new trust radius        =       0.0618654430 bohr
     new conv_thr            =       0.0000000100 Ry


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


     FCP: Total Charge =    -0.031704  ->    -0.026618
     FCP: Fermi Energy =    -0.259363 Ry (   -3.528817 eV)
     FCP: Target Level =    -0.275546 Ry (   -3.749000 eV)
     FCP: Force on FCP =    -0.016183 Ry (   -0.220183 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.03170, renormalised to   12.02662

     total cpu time spent up to now is        8.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  3.40E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is        9.0 secs

     total energy              =     -49.51709717 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations = 16.0

     total cpu time spent up to now is        9.4 secs

     total energy              =     -49.51712268 Ry
     estimated scf accuracy    <       0.00006675 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  4.3

     total cpu time spent up to now is        9.6 secs

     total energy              =     -49.51712494 Ry
     estimated scf accuracy    <       0.00007243 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  4.7

     total cpu time spent up to now is        9.8 secs

     total energy              =     -49.51712295 Ry
     estimated scf accuracy    <       0.00008007 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is       10.0 secs

     total energy              =     -49.51711548 Ry
     estimated scf accuracy    <       0.00007516 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  8.0

     total cpu time spent up to now is       10.2 secs

     total energy              =     -49.51711224 Ry
     estimated scf accuracy    <       0.00005143 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is       10.5 secs

     total energy              =     -49.51710514 Ry
     estimated scf accuracy    <       0.00004056 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  9.0

     total cpu time spent up to now is       10.9 secs

     total energy              =     -49.51710564 Ry
     estimated scf accuracy    <       0.00002121 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       11.1 secs

     total energy              =     -49.51710107 Ry
     estimated scf accuracy    <       0.00002088 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  8.5

     total cpu time spent up to now is       11.5 secs

     total energy              =     -49.51709539 Ry
     estimated scf accuracy    <       0.00000894 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations = 11.3

     total cpu time spent up to now is       11.8 secs

     End of self-consistent calculation

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

   -10.7458  -7.1702  -7.1702  -5.4616  -5.4616  -4.7244  -3.6841  -2.8104
    -1.5190  -1.4854

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

   -10.4977  -8.3029  -6.9261  -5.2338  -4.7833  -4.4866  -3.8900  -3.3295
    -2.4176  -1.2544

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

   -10.0034  -9.2680  -6.4403  -5.7206  -4.7823  -4.1262  -4.0138  -3.3145
    -2.0550  -0.7960

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

   -10.2499  -8.0585  -8.0585  -5.9038  -4.2491  -3.6679  -3.6679  -2.3538
    -2.1835  -2.1835

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

    -9.7563  -9.0220  -7.5721  -6.8499  -3.7770  -3.2378  -3.0787  -2.6550
    -1.8553  -1.7175

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

    -9.2643  -8.5325  -8.5325  -7.8044  -3.3058  -2.6094  -2.6094  -1.9154
    -1.5071  -1.4425

     the Fermi energy is    -3.6435 ev

!    total energy              =     -49.51709742 Ry
     estimated scf accuracy    <          9.7E-09 Ry
     smearing contrib. (-TS)   =      -0.00016620 Ry
     internal energy E=F+TS    =     -49.51693121 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.70730221 Ry
     hartree contribution      =     161.18120723 Ry
     xc contribution           =     -39.23028708 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =       0.00733453 Ry

     convergence has been achieved in  11 iterations

     number of scf cycles    =   4
     number of bfgs steps    =   3

     grand-energy       old  =     -49.5170427415 Ry
     grand-energy       new  =     -49.5170974151 Ry

     new trust radius        =       0.0569433275 bohr
     new conv_thr            =       0.0000000100 Ry


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


     FCP: Total Charge =    -0.026618  ->    -0.021937
     FCP: Fermi Energy =    -0.267790 Ry (   -3.643469 eV)
     FCP: Target Level =    -0.275546 Ry (   -3.749000 eV)
     FCP: Force on FCP =    -0.007756 Ry (   -0.105531 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.02662, renormalised to   12.02194

     total cpu time spent up to now is       12.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  3.75E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       12.3 secs

     total energy              =     -49.51710982 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations = 15.8

     total cpu time spent up to now is       12.8 secs

     total energy              =     -49.51713165 Ry
     estimated scf accuracy    <       0.00005725 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  4.2

     total cpu time spent up to now is       13.0 secs

     total energy              =     -49.51713598 Ry
     estimated scf accuracy    <       0.00006078 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  6.3

     total cpu time spent up to now is       13.3 secs

     total energy              =     -49.51713546 Ry
     estimated scf accuracy    <       0.00007727 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       13.4 secs

     total energy              =     -49.51712406 Ry
     estimated scf accuracy    <       0.00007601 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations = 10.0

     total cpu time spent up to now is       13.8 secs

     total energy              =     -49.51712244 Ry
     estimated scf accuracy    <       0.00004200 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  5.7

     total cpu time spent up to now is       14.0 secs

     total energy              =     -49.51712134 Ry
     estimated scf accuracy    <       0.00003381 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  4.7

     total cpu time spent up to now is       14.1 secs

     total energy              =     -49.51711860 Ry
     estimated scf accuracy    <       0.00003087 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  5.3

     total cpu time spent up to now is       14.4 secs

     total energy              =     -49.51711718 Ry
     estimated scf accuracy    <       0.00002185 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations =  4.7

     total cpu time spent up to now is       14.5 secs

     total energy              =     -49.51710737 Ry
     estimated scf accuracy    <       0.00001618 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-10,  avg # of iterations = 13.0

     total cpu time spent up to now is       14.9 secs

     total energy              =     -49.51711040 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.06E-10,  avg # of iterations =  4.5

     total cpu time spent up to now is       15.1 secs

     End of self-consistent calculation

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

   -10.8519  -7.2764  -7.2764  -5.5677  -5.5677  -4.8273  -3.7902  -2.9167
    -1.6250  -1.5890

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

   -10.6038  -8.4090  -7.0322  -5.3399  -4.8894  -4.5895  -3.9961  -3.4357
    -2.5208  -1.3580

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

   -10.1095  -9.3741  -6.5465  -5.8267  -4.8884  -4.2324  -4.1168  -3.4175
    -2.1612  -0.8996

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

   -10.3560  -8.1646  -8.1646  -6.0099  -4.3520  -3.7741  -3.7741  -2.4601
    -2.2867  -2.2867

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

    -9.8624  -9.1281  -7.6782  -6.9560  -3.8800  -3.3439  -3.1817  -2.7613
    -1.9615  -1.8208

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

    -9.3704  -8.6386  -8.6386  -7.9105  -3.4088  -2.7125  -2.7125  -2.0186
    -1.6133  -1.5488

     the Fermi energy is    -3.7498 ev

!    total energy              =     -49.51711043 Ry
     estimated scf accuracy    <          3.5E-09 Ry
     smearing contrib. (-TS)   =      -0.00017499 Ry
     internal energy E=F+TS    =     -49.51693544 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.61503972 Ry
     hartree contribution      =     161.08858701 Ry
     xc contribution           =     -39.22864381 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =       0.00604475 Ry

     convergence has been achieved in  12 iterations

     bfgs converged in   5 scf cycles and   4 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       =     -49.5171104271 Ry

     File /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vp05.bfgs deleted, as requested
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 =    -0.021937
     FCP: Fermi Energy =    -0.275608 Ry (   -3.749841 eV)
     FCP: Target Level =    -0.275546 Ry (   -3.749000 eV)
     FCP: Force on FCP =     0.000062 Ry (    0.000841 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vp05.save/

     init_run     :      0.19s CPU      0.20s WALL (       1 calls)
     electrons    :     13.69s CPU     14.32s WALL (       5 calls)
     update_pot   :      0.30s CPU      0.34s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.06s 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      :     10.59s CPU     10.93s WALL (      71 calls)
     sum_band     :      1.88s CPU      1.94s WALL (      71 calls)
     v_of_rho     :      0.85s CPU      0.93s WALL (      72 calls)
     newd         :      0.25s CPU      0.31s WALL (      72 calls)
     mix_rho      :      0.16s CPU      0.25s WALL (      71 calls)

     Called by c_bands:
     init_us_2    :      0.14s CPU      0.14s WALL (     858 calls)
     cegterg      :     10.40s CPU     10.73s WALL (     426 calls)

     Called by *egterg:
     cdiaghg      :      0.48s CPU      0.49s WALL (    2340 calls)
     h_psi        :      8.63s CPU      8.90s WALL (    2394 calls)
     s_psi        :      0.13s CPU      0.13s WALL (    2394 calls)
     g_psi        :      0.05s CPU      0.06s WALL (    1962 calls)

     Called by h_psi:
     h_psi:calbec :      0.22s CPU      0.23s WALL (    2394 calls)
     vloc_psi     :      8.21s CPU      8.45s WALL (    2394 calls)
     add_vuspsi   :      0.16s CPU      0.16s WALL (    2394 calls)

     General routines
     calbec       :      0.28s CPU      0.28s WALL (    2820 calls)
     fft          :      0.42s CPU      0.44s WALL (     800 calls)
     ffts         :      0.03s CPU      0.03s WALL (      71 calls)
     fftw         :      8.75s CPU      9.00s WALL (   31926 calls)

     Parallel routines
     fft_scatt_xy :      0.90s CPU      0.93s WALL (   32797 calls)
     fft_scatt_yz :      2.62s CPU      2.69s WALL (   32797 calls)

     PWSCF        :     14.36s CPU     15.09s WALL


   This run was terminated on:  14: 7:48  19May2020            

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