
     Program PWSCF v.6.5 starts on 19May2020 at 14: 6:46 

     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  =    -0.275693 Ry
                          =    -3.751000 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        0.5 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        0.6 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        0.8 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        0.9 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        1.1 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        1.2 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        1.3 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        =       0.1846465568 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  ->    -0.030356
     FCP: Fermi Energy =    -0.312623 Ry (   -4.253449 eV)
     FCP: Target Level =    -0.275693 Ry (   -3.751000 eV)
     FCP: Force on FCP =     0.036929 Ry (    0.502449 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.00000, renormalised to   12.03036

     total cpu time spent up to now is        1.4 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 =  6.47E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        1.6 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    -4.2425 ev

!    total energy              =     -49.51738314 Ry
     estimated scf accuracy    <       0.00000065 Ry
     smearing contrib. (-TS)   =      -0.00017596 Ry
     internal energy E=F+TS    =     -49.51720719 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -145.34845659 Ry
     hartree contribution      =      73.42009707 Ry
     xc contribution           =     -39.23914814 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =       0.00836902 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  =     -49.5173831420 Ry


     WARNING: bfgs curvature condition failed, Theta= 0.818
     new trust radius        =       0.2031112125 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 =    -0.030356  ->    -0.063748
     FCP: Fermi Energy =    -0.311816 Ry (   -4.242467 eV)
     FCP: Target Level =    -0.275693 Ry (   -3.751000 eV)
     FCP: Force on FCP =     0.036122 Ry (    0.491467 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.03036, renormalised to   12.06375

     total cpu time spent up to now is        1.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is        1.8 secs

     total energy              =     -49.51738084 Ry
     estimated scf accuracy    <       0.00014485 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.20E-06,  avg # of iterations =  4.2

     total cpu time spent up to now is        2.0 secs

     total energy              =     -49.51778966 Ry
     estimated scf accuracy    <       0.00035945 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.20E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -49.51745045 Ry
     estimated scf accuracy    <       0.00133373 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.20E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -49.51751269 Ry
     estimated scf accuracy    <       0.00041127 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.20E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -49.51742268 Ry
     estimated scf accuracy    <       0.00045128 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.20E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.4 secs

     total energy              =     -49.51736125 Ry
     estimated scf accuracy    <       0.00023889 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.20E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.5 secs

     total energy              =     -49.51732154 Ry
     estimated scf accuracy    <       0.00008848 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.33E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -49.51736239 Ry
     estimated scf accuracy    <       0.00000883 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.32E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -49.51736135 Ry
     estimated scf accuracy    <       0.00000820 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.80E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.8 secs

     total energy              =     -49.51736040 Ry
     estimated scf accuracy    <       0.00000461 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.82E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.9 secs

     total energy              =     -49.51736105 Ry
     estimated scf accuracy    <       0.00000226 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.88E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -49.51735996 Ry
     estimated scf accuracy    <       0.00000324 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.88E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.51735938 Ry
     estimated scf accuracy    <       0.00000083 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.92E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is        3.3 secs

     total energy              =     -49.51735967 Ry
     estimated scf accuracy    <       0.00000101 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.92E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.4 secs

     total energy              =     -49.51735998 Ry
     estimated scf accuracy    <       0.00000133 Ry

     iteration # 16     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.92E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -49.51735961 Ry
     estimated scf accuracy    <       0.00000051 Ry

     iteration # 17     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.21E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.7 secs

     total energy              =     -49.51735979 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 18     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.38E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.8 secs

     End of self-consistent calculation

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

   -10.6289  -7.0532  -7.0532  -5.3442  -5.3442  -4.6322  -3.5665  -2.6919
    -1.4028  -1.3885

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

   -10.3808  -8.1858  -6.8090  -5.1164  -4.6660  -4.3943  -3.7725  -3.2116
    -2.3232  -1.1574

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

    -9.8865  -9.1510  -6.3232  -5.6034  -4.6648  -4.0086  -3.9212  -3.2212
    -1.9375  -0.6985

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

   -10.1330  -7.9415  -7.9415  -5.7866  -4.1566  -3.5504  -3.5504  -2.2352
    -2.0889  -2.0889

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

    -9.6394  -8.9050  -7.4550  -6.7328  -3.6842  -3.1202  -2.9852  -2.5371
    -1.7377  -1.6225

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

    -9.1473  -8.4154  -8.4154  -7.6874  -3.2126  -2.5156  -2.5156  -1.8209
    -1.3891  -1.3239

     the Fermi energy is    -3.5242 ev

!    total energy              =     -49.51735980 Ry
     estimated scf accuracy    <          4.6E-09 Ry
     smearing contrib. (-TS)   =      -0.00012547 Ry
     internal energy E=F+TS    =     -49.51723433 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -145.63029434 Ry
     hartree contribution      =      73.69708643 Ry
     xc contribution           =     -39.24353281 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =       0.01757494 Ry

     convergence has been achieved in  18 iterations

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

     grand-energy       old  =     -49.5173831420 Ry
     grand-energy       new  =     -49.5173598044 Ry

     new trust radius        =       0.0641431880 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 =    -0.063748  ->    -0.053203
     FCP: Fermi Energy =    -0.259021 Ry (   -3.524155 eV)
     FCP: Target Level =    -0.275693 Ry (   -3.751000 eV)
     FCP: Force on FCP =    -0.016673 Ry (   -0.226845 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.06375, renormalised to   12.05320

     total cpu time spent up to now is        3.8 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 =  9.62E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.0 secs

     total energy              =     -49.51748066 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  8.0

     total cpu time spent up to now is        4.2 secs

     total energy              =     -49.51749652 Ry
     estimated scf accuracy    <       0.00001884 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -49.51749490 Ry
     estimated scf accuracy    <       0.00002041 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.4 secs

     total energy              =     -49.51749414 Ry
     estimated scf accuracy    <       0.00001685 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.5 secs

     total energy              =     -49.51748903 Ry
     estimated scf accuracy    <       0.00001478 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  5.7

     total cpu time spent up to now is        4.7 secs

     total energy              =     -49.51748976 Ry
     estimated scf accuracy    <       0.00000280 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.8 secs

     total energy              =     -49.51748920 Ry
     estimated scf accuracy    <       0.00000260 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.0 secs

     total energy              =     -49.51748835 Ry
     estimated scf accuracy    <       0.00000121 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  5.0

     total cpu time spent up to now is        5.2 secs

     total energy              =     -49.51748871 Ry
     estimated scf accuracy    <       0.00000066 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.3 secs

     total energy              =     -49.51748874 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.03E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.4 secs

     total energy              =     -49.51748875 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.26E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.5 secs

     total energy              =     -49.51748873 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.26E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.6 secs

     total energy              =     -49.51748875 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-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):

   -10.7482  -7.1725  -7.1725  -5.4637  -5.4637  -4.7444  -3.6859  -2.8117
    -1.5219  -1.5021

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

   -10.5001  -8.3052  -6.9283  -5.2359  -4.7854  -4.5065  -3.8920  -3.3311
    -2.4360  -1.2710

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

   -10.0058  -9.2703  -6.4426  -5.7228  -4.7843  -4.1281  -4.0335  -3.3337
    -2.0570  -0.8123

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

   -10.2523  -8.0608  -8.0608  -5.9060  -4.2689  -3.6699  -3.6699  -2.3550
    -2.2018  -2.2018

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

    -9.7587  -9.0243  -7.5743  -6.8521  -3.7966  -3.2397  -3.0978  -2.6567
    -1.8572  -1.7355

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

    -9.2666  -8.5348  -8.5348  -7.8067  -3.3251  -2.6282  -2.6282  -1.9338
    -1.5087  -1.4437

     the Fermi energy is    -3.6441 ev

!    total energy              =     -49.51748875 Ry
     estimated scf accuracy    <          1.4E-09 Ry
     smearing contrib. (-TS)   =      -0.00013181 Ry
     internal energy E=F+TS    =     -49.51735693 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -145.52557870 Ry
     hartree contribution      =      73.59142369 Ry
     xc contribution           =     -39.23980106 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =       0.01466768 Ry

     convergence has been achieved in  14 iterations

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

     grand-energy       old  =     -49.5173598044 Ry
     grand-energy       new  =     -49.5174887481 Ry

     new trust radius        =       0.0571514697 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 =    -0.053203  ->    -0.043807
     FCP: Fermi Energy =    -0.267838 Ry (   -3.644115 eV)
     FCP: Target Level =    -0.275693 Ry (   -3.751000 eV)
     FCP: Force on FCP =    -0.007856 Ry (   -0.106885 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.05320, renormalised to   12.04381

     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 =  7.59E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.1 secs

     total energy              =     -49.51751915 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.75E-10,  avg # of iterations =  7.7

     total cpu time spent up to now is        6.5 secs

     total energy              =     -49.51753164 Ry
     estimated scf accuracy    <       0.00001479 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.75E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.7 secs

     total energy              =     -49.51753044 Ry
     estimated scf accuracy    <       0.00001600 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.75E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.8 secs

     total energy              =     -49.51752953 Ry
     estimated scf accuracy    <       0.00001336 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.75E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        7.0 secs

     total energy              =     -49.51752852 Ry
     estimated scf accuracy    <       0.00001067 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.75E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        7.1 secs

     total energy              =     -49.51752410 Ry
     estimated scf accuracy    <       0.00000791 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.75E-10,  avg # of iterations =  6.3

     total cpu time spent up to now is        7.4 secs

     total energy              =     -49.51752558 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.06E-10,  avg # of iterations =  3.3

     total cpu time spent up to now is        7.6 secs

     total energy              =     -49.51752560 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.06E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.8 secs

     total energy              =     -49.51752556 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.06E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.9 secs

     total energy              =     -49.51752555 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.06E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        8.0 secs

     End of self-consistent calculation

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

   -10.8543  -7.2786  -7.2786  -5.5698  -5.5698  -4.8441  -3.7922  -2.9181
    -1.6277  -1.6030

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

   -10.6061  -8.4112  -7.0344  -5.3420  -4.8915  -4.6063  -3.9982  -3.4374
    -2.5363  -1.3720

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

   -10.1118  -9.3764  -6.5487  -5.8289  -4.8905  -4.2343  -4.1333  -3.4337
    -2.1632  -0.9133

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

   -10.3583  -8.1669  -8.1669  -6.0121  -4.3687  -3.7761  -3.7761  -2.4614
    -2.3021  -2.3021

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

    -9.8647  -9.1304  -7.6804  -6.9582  -3.8965  -3.3459  -3.1978  -2.7630
    -1.9634  -1.8360

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

    -9.3727  -8.6408  -8.6408  -7.9128  -3.4251  -2.7284  -2.7284  -2.0342
    -1.6150  -1.5502

     the Fermi energy is    -3.7507 ev

!    total energy              =     -49.51752556 Ry
     estimated scf accuracy    <          1.9E-10 Ry
     smearing contrib. (-TS)   =      -0.00014106 Ry
     internal energy E=F+TS    =     -49.51738450 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -145.43226147 Ry
     hartree contribution      =      73.49735370 Ry
     xc contribution           =     -39.23648550 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =       0.01207732 Ry

     convergence has been achieved in  11 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       =     -49.5175255636 Ry

     File /Users/otani/Program/q-e/tempdir/Al001_bc2_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 =    -0.043807
     FCP: Fermi Energy =    -0.275674 Ry (   -3.750737 eV)
     FCP: Target Level =    -0.275693 Ry (   -3.751000 eV)
     FCP: Force on FCP =    -0.000019 Ry (   -0.000263 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc2_FCP_vp05.save/

     init_run     :      0.16s CPU      0.17s WALL (       1 calls)
     electrons    :      7.09s CPU      7.41s WALL (       5 calls)
     update_pot   :      0.25s CPU      0.28s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.05s CPU      0.05s 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      :      5.10s CPU      5.25s WALL (      55 calls)
     sum_band     :      1.17s CPU      1.19s WALL (      55 calls)
     v_of_rho     :      0.59s CPU      0.65s WALL (      56 calls)
     newd         :      0.17s CPU      0.21s WALL (      56 calls)
     mix_rho      :      0.10s CPU      0.15s WALL (      55 calls)

     Called by c_bands:
     init_us_2    :      0.09s CPU      0.10s WALL (     666 calls)
     cegterg      :      4.98s CPU      5.12s WALL (     330 calls)

     Called by *egterg:
     cdiaghg      :      0.17s CPU      0.17s WALL (    1101 calls)
     h_psi        :      4.32s CPU      4.43s WALL (    1155 calls)
     s_psi        :      0.06s CPU      0.07s WALL (    1155 calls)
     g_psi        :      0.03s CPU      0.03s WALL (     819 calls)

     Called by h_psi:
     h_psi:calbec :      0.10s CPU      0.10s WALL (    1155 calls)
     vloc_psi     :      4.13s CPU      4.23s WALL (    1155 calls)
     add_vuspsi   :      0.07s CPU      0.07s WALL (    1155 calls)

     General routines
     calbec       :      0.13s CPU      0.13s WALL (    1485 calls)
     fft          :      0.29s CPU      0.30s WALL (     624 calls)
     ffts         :      0.02s CPU      0.02s WALL (      55 calls)
     fftw         :      4.51s CPU      4.61s WALL (   20586 calls)

     Parallel routines
     fft_scatt_xy :      0.52s CPU      0.53s WALL (   21265 calls)
     fft_scatt_yz :      1.16s CPU      1.19s WALL (   21265 calls)

     PWSCF        :      7.67s CPU      8.07s WALL


   This run was terminated on:  14: 6:54  19May2020            

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