
     Program PWSCF v.6.5 starts on 19May2020 at 14: 7: 0 

     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: 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  =    -0.349192 Ry
                          =    -4.751000 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)

     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   11.99014, 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 =  2.5

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

     Davidson diagonalization with overlap
     ethr =  3.59E-04,  avg # of iterations =  4.2

     negative rho (up, down):  9.295E-05 0.000E+00

     total cpu time spent up to now is        0.7 secs

     total energy              =     -49.52108804 Ry
     estimated scf accuracy    <       0.07863089 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.55E-04,  avg # of iterations =  1.0

     negative rho (up, down):  7.889E-06 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -49.51186346 Ry
     estimated scf accuracy    <       0.02683039 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.24E-04,  avg # of iterations =  1.5

     negative rho (up, down):  4.278E-08 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -49.51557943 Ry
     estimated scf accuracy    <       0.00072571 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.05E-06,  avg # of iterations =  5.8

     total cpu time spent up to now is        1.3 secs

     total energy              =     -49.51670741 Ry
     estimated scf accuracy    <       0.00001838 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.53E-07,  avg # of iterations =  5.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -49.51672431 Ry
     estimated scf accuracy    <       0.00000824 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.87E-08,  avg # of iterations =  2.8

     total cpu time spent up to now is        1.8 secs

     total energy              =     -49.51672144 Ry
     estimated scf accuracy    <       0.00000794 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.62E-08,  avg # of iterations =  1.0

     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):

   -11.3545  -7.7790  -7.7789  -6.0705  -6.0704  -5.3143  -4.2932  -3.4202
    -2.1269  -2.0789

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

   -11.1063  -8.9115  -7.5348  -5.8427  -5.3921  -5.0766  -4.4990  -3.9388
    -3.0091  -1.8479

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

   -10.6121  -9.8766  -7.0491  -6.3293  -5.3913  -4.7353  -4.6041  -3.9052
    -2.6639  -1.3896

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

   -10.8585  -8.6672  -8.6671  -6.5126  -4.8392  -4.2770  -4.2769  -2.9636
    -2.7752  -2.7751

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

   -10.3649  -9.6306  -8.1808  -7.4586  -4.3675  -3.8469  -3.6696  -3.2643
    -2.4642  -2.3095

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

    -9.8729  -9.1412  -9.1411  -8.4131  -3.8965  -3.2006  -3.2005  -2.5069
    -2.1164  -2.0523

     the Fermi energy is    -4.2534 ev

!    total energy              =     -49.51672291 Ry
     estimated scf accuracy    <       0.00000004 Ry
     smearing contrib. (-TS)   =      -0.00022659 Ry
     internal energy E=F+TS    =     -49.51649632 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -144.99397611 Ry
     hartree contribution      =      73.05621590 Ry
     xc contribution           =     -39.22066757 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =      -0.00000000 Ry

     convergence has been achieved in   7 iterations

     BFGS Geometry Optimization

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

     grand-energy       new  =     -49.5167229126 Ry

     new trust radius        =       0.1828466650 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  ->     0.030060
     FCP: Fermi Energy =    -0.312623 Ry (   -4.253449 eV)
     FCP: Target Level =    -0.349192 Ry (   -4.751000 eV)
     FCP: Force on FCP =    -0.036569 Ry (   -0.497551 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.00000, renormalised to   11.96994

     total cpu time spent up to now is        2.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.5

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

     Davidson diagonalization with overlap
     ethr =  6.93E-09,  avg # of iterations =  2.3

     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):

   -11.3519  -7.7764  -7.7764  -6.0679  -6.0679  -5.3121  -4.2906  -3.4177
    -2.1244  -2.0766

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

   -11.1038  -8.9090  -7.5322  -5.8402  -5.3896  -5.0745  -4.4964  -3.9363
    -3.0070  -1.8458

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

   -10.6095  -9.8741  -7.0466  -6.3268  -5.3887  -4.7328  -4.6020  -3.9031
    -2.6614  -1.3875

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

   -10.8560  -8.6647  -8.6646  -6.5100  -4.8371  -4.2744  -4.2744  -2.9611
    -2.7731  -2.7730

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

   -10.3624  -9.6281  -8.1782  -7.4561  -4.3653  -3.8443  -3.6674  -3.2618
    -2.4618  -2.3073

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

    -9.8704  -9.1386  -9.1386  -8.4106  -3.8944  -3.1984  -3.1984  -2.5047
    -2.1139  -2.0498

     the Fermi energy is    -4.2595 ev

!    total energy              =     -49.51738454 Ry
     estimated scf accuracy    <       0.00000097 Ry
     smearing contrib. (-TS)   =      -0.00028110 Ry
     internal energy E=F+TS    =     -49.51710344 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -144.64423729 Ry
     hartree contribution      =      72.69835516 Ry
     xc contribution           =     -39.20265593 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =      -0.01049684 Ry

     convergence has been achieved in   1 iterations

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

     grand-energy       old  =     -49.5167229126 Ry
     grand-energy       new  =     -49.5173845431 Ry


     WARNING: bfgs curvature condition failed, Theta= 0.810
     new trust radius        =       0.2011313315 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 =     0.030060  ->     0.063127
     FCP: Fermi Energy =    -0.313070 Ry (   -4.259536 eV)
     FCP: Target Level =    -0.349192 Ry (   -4.751000 eV)
     FCP: Force on FCP =    -0.036122 Ry (   -0.491464 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   11.96994, renormalised to   11.93687

     total cpu time spent up to now is        2.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -49.51739244 Ry
     estimated scf accuracy    <       0.00013860 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.16E-06,  avg # of iterations =  3.8

     total cpu time spent up to now is        3.0 secs

     total energy              =     -49.51778804 Ry
     estimated scf accuracy    <       0.00032310 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.16E-06,  avg # of iterations =  2.8

     total cpu time spent up to now is        3.2 secs

     total energy              =     -49.51759610 Ry
     estimated scf accuracy    <       0.00128562 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.16E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.3 secs

     total energy              =     -49.51758797 Ry
     estimated scf accuracy    <       0.00072897 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.16E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -49.51735865 Ry
     estimated scf accuracy    <       0.00067025 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.16E-06,  avg # of iterations =  2.8

     total cpu time spent up to now is        3.9 secs

     total energy              =     -49.51736530 Ry
     estimated scf accuracy    <       0.00010700 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.96E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.1 secs

     total energy              =     -49.51736107 Ry
     estimated scf accuracy    <       0.00002333 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.95E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -49.51736907 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  6.2

     total cpu time spent up to now is        4.6 secs

     total energy              =     -49.51737045 Ry
     estimated scf accuracy    <       0.00000369 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.8 secs

     total energy              =     -49.51736818 Ry
     estimated scf accuracy    <       0.00000392 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  5.5

     total cpu time spent up to now is        5.0 secs

     total energy              =     -49.51736929 Ry
     estimated scf accuracy    <       0.00000053 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.2 secs

     total energy              =     -49.51736907 Ry
     estimated scf accuracy    <       0.00000053 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.3 secs

     total energy              =     -49.51736904 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.89E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.4 secs

     total energy              =     -49.51736904 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.42E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.7 secs

     End of self-consistent calculation

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

   -12.0719  -8.4966  -8.4966  -6.7885  -6.7885  -5.9902  -5.0118  -4.1404
    -2.8432  -2.7627

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

   -11.8237  -9.6291  -8.2524  -6.5609  -6.1102  -5.7528  -5.2172  -4.6580
    -3.6889  -2.5321

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

   -11.3295 -10.5941  -7.7668  -7.0472  -6.1095  -5.4539  -5.2809  -4.5830
    -3.3826  -2.0746

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

   -11.5760  -9.3848  -9.3848  -7.2305  -5.5157  -4.9953  -4.9953  -3.6838
    -3.4552  -3.4552

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

   -11.0824 -10.3481  -8.8984  -8.1764  -5.0445  -4.5655  -4.3476  -3.9836
    -3.1832  -2.9901

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

   -10.5904  -9.8587  -9.8587  -9.1307  -4.5741  -3.8792  -3.8792  -3.1868
    -2.8357  -2.7728

     the Fermi energy is    -4.9747 ev

!    total energy              =     -49.51736903 Ry
     estimated scf accuracy    <          4.0E-09 Ry
     smearing contrib. (-TS)   =      -0.00044754 Ry
     internal energy E=F+TS    =     -49.51692149 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -144.35976316 Ry
     hartree contribution      =      72.42106346 Ry
     xc contribution           =     -39.19810987 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =      -0.02204336 Ry

     convergence has been achieved in  15 iterations

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

     grand-energy       old  =     -49.5173845431 Ry
     grand-energy       new  =     -49.5173690277 Ry

     new trust radius        =       0.0629197446 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 =     0.063127  ->     0.052783
     FCP: Fermi Energy =    -0.365636 Ry (   -4.974735 eV)
     FCP: Target Level =    -0.349192 Ry (   -4.751000 eV)
     FCP: Force on FCP =     0.016444 Ry (    0.223735 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   11.93687, renormalised to   11.94722

     total cpu time spent up to now is        5.8 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 =  1.06E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.1 secs

     total energy              =     -49.51748618 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  7.3

     total cpu time spent up to now is        6.4 secs

     total energy              =     -49.51750009 Ry
     estimated scf accuracy    <       0.00001648 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.6 secs

     total energy              =     -49.51749851 Ry
     estimated scf accuracy    <       0.00001796 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.8 secs

     total energy              =     -49.51749764 Ry
     estimated scf accuracy    <       0.00001432 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  2.8

     total cpu time spent up to now is        7.0 secs

     total energy              =     -49.51749573 Ry
     estimated scf accuracy    <       0.00001156 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.3 secs

     total energy              =     -49.51749404 Ry
     estimated scf accuracy    <       0.00000636 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  3.8

     total cpu time spent up to now is        7.5 secs

     total energy              =     -49.51749340 Ry
     estimated scf accuracy    <       0.00000183 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  3.8

     total cpu time spent up to now is        7.8 secs

     total energy              =     -49.51749369 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        8.1 secs

     total energy              =     -49.51749361 Ry
     estimated scf accuracy    <       0.00000036 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is        8.3 secs

     total energy              =     -49.51749363 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.4 secs

     End of self-consistent calculation

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

   -11.9532  -8.3779  -8.3779  -6.6697  -6.6697  -5.8784  -4.8929  -4.0212
    -2.7247  -2.6496

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

   -11.7050  -9.5104  -8.1337  -6.4420  -5.9914  -5.6410  -5.0984  -4.5390
    -3.5765  -2.4190

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

   -11.2108 -10.4754  -7.6481  -6.9284  -5.9907  -5.3350  -5.1689  -4.4709
    -3.2637  -1.9614

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

   -11.4573  -9.2660  -9.2660  -7.1117  -5.4038  -4.8764  -4.8764  -3.5646
    -3.3427  -3.3427

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

   -10.9637 -10.2294  -8.7797  -8.0576  -4.9325  -4.4466  -4.2355  -3.8646
    -3.0642  -2.8775

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

   -10.4717  -9.7400  -9.7400  -9.0120  -4.4621  -3.7670  -3.7670  -3.0744
    -2.7167  -2.6536

     the Fermi energy is    -4.8555 ev

!    total energy              =     -49.51749363 Ry
     estimated scf accuracy    <          3.4E-09 Ry
     smearing contrib. (-TS)   =      -0.00040469 Ry
     internal energy E=F+TS    =     -49.51708894 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -144.46431075 Ry
     hartree contribution      =      72.52558581 Ry
     xc contribution           =     -39.20186418 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =      -0.01843127 Ry

     convergence has been achieved in  11 iterations

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

     grand-energy       old  =     -49.5173690277 Ry
     grand-energy       new  =     -49.5174936277 Ry

     new trust radius        =       0.0551154785 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 =     0.052783  ->     0.043722
     FCP: Fermi Energy =    -0.356871 Ry (   -4.855471 eV)
     FCP: Target Level =    -0.349192 Ry (   -4.751000 eV)
     FCP: Force on FCP =     0.007678 Ry (    0.104471 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   11.94722, renormalised to   11.95628

     total cpu time spent up to now is        8.6 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 =  8.35E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.9 secs

     total energy              =     -49.51752264 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.57E-10,  avg # of iterations =  6.7

     total cpu time spent up to now is        9.2 secs

     total energy              =     -49.51753347 Ry
     estimated scf accuracy    <       0.00001282 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.57E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        9.3 secs

     total energy              =     -49.51753225 Ry
     estimated scf accuracy    <       0.00001399 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.57E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        9.4 secs

     total energy              =     -49.51753161 Ry
     estimated scf accuracy    <       0.00001119 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.57E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        9.6 secs

     total energy              =     -49.51752875 Ry
     estimated scf accuracy    <       0.00000934 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.57E-10,  avg # of iterations =  4.7

     total cpu time spent up to now is        9.8 secs

     total energy              =     -49.51752918 Ry
     estimated scf accuracy    <       0.00000218 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.57E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        9.9 secs

     total energy              =     -49.51752936 Ry
     estimated scf accuracy    <       0.00000218 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.57E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       10.0 secs

     total energy              =     -49.51752890 Ry
     estimated scf accuracy    <       0.00000264 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.57E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       10.2 secs

     total energy              =     -49.51752812 Ry
     estimated scf accuracy    <       0.00000159 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.57E-10,  avg # of iterations =  4.7

     total cpu time spent up to now is       10.4 secs

     End of self-consistent calculation

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

   -11.8494  -8.2740  -8.2740  -6.5658  -6.5658  -5.7807  -4.7889  -3.9170
    -2.6211  -2.5508

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

   -11.6012  -9.4066  -8.0299  -6.3381  -5.8875  -5.5432  -4.9945  -4.4349
    -3.4782  -2.3201

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

   -11.1070 -10.3716  -7.5442  -6.8246  -5.8868  -5.2310  -5.0711  -4.3729
    -3.1598  -1.8624

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

   -11.3535  -9.1622  -9.1622  -7.0078  -5.3060  -4.7725  -4.7725  -3.4605
    -3.2444  -3.2444

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

   -10.8599 -10.1256  -8.6759  -7.9538  -4.8347  -4.3426  -4.1375  -3.7605
    -2.9603  -2.7792

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

   -10.3679  -9.6362  -9.6362  -8.9082  -4.3641  -3.6689  -3.6689  -2.9762
    -2.6127  -2.5494

     the Fermi energy is    -4.7512 ev

!    total energy              =     -49.51752843 Ry
     estimated scf accuracy    <          1.9E-09 Ry
     smearing contrib. (-TS)   =      -0.00036898 Ry
     internal energy E=F+TS    =     -49.51715945 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -144.55549722 Ry
     hartree contribution      =      72.61678073 Ry
     xc contribution           =     -39.20510720 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =      -0.01526721 Ry

     convergence has been achieved in  10 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       =     -49.5175284296 Ry

     File /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vm05.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 =     0.043722
     FCP: Fermi Energy =    -0.349206 Ry (   -4.751191 eV)
     FCP: Target Level =    -0.349192 Ry (   -4.751000 eV)
     FCP: Force on FCP =     0.000014 Ry (    0.000191 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vm05.save/

     init_run     :      0.17s CPU      0.18s WALL (       1 calls)
     electrons    :      8.94s CPU      9.61s WALL (       5 calls)
     update_pot   :      0.31s CPU      0.36s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.05s CPU      0.06s WALL (       1 calls)
     potinit      :      0.02s CPU      0.03s WALL (       1 calls)
     hinit0       :      0.05s CPU      0.05s WALL (       1 calls)

     Called by electrons:
     c_bands      :      6.60s CPU      6.99s WALL (      48 calls)
     sum_band     :      1.43s CPU      1.51s WALL (      48 calls)
     v_of_rho     :      0.67s CPU      0.75s WALL (      49 calls)
     newd         :      0.19s CPU      0.24s WALL (      49 calls)
     mix_rho      :      0.10s CPU      0.16s WALL (      48 calls)

     Called by c_bands:
     init_us_2    :      0.11s CPU      0.11s WALL (     582 calls)
     cegterg      :      6.45s CPU      6.83s WALL (     288 calls)

     Called by *egterg:
     cdiaghg      :      0.20s CPU      0.21s WALL (     992 calls)
     h_psi        :      5.61s CPU      5.93s WALL (    1046 calls)
     s_psi        :      0.07s CPU      0.08s WALL (    1046 calls)
     g_psi        :      0.03s CPU      0.03s WALL (     752 calls)

     Called by h_psi:
     h_psi:calbec :      0.13s CPU      0.14s WALL (    1046 calls)
     vloc_psi     :      5.36s CPU      5.66s WALL (    1046 calls)
     add_vuspsi   :      0.09s CPU      0.09s WALL (    1046 calls)

     General routines
     calbec       :      0.18s CPU      0.19s WALL (    1334 calls)
     fft          :      0.35s CPU      0.37s WALL (     547 calls)
     ffts         :      0.02s CPU      0.02s WALL (      48 calls)
     fftw         :      5.86s CPU      6.19s WALL (   18634 calls)

     Parallel routines
     fft_scatt_xy :      0.58s CPU      0.61s WALL (   19229 calls)
     fft_scatt_yz :      1.93s CPU      2.06s WALL (   19229 calls)

     PWSCF        :      9.62s CPU     10.39s WALL


   This run was terminated on:  14: 7:10  19May2020            

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