
     Program PWSCF v.6.5 starts on 19May2020 at 14: 7:58 

     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  =    -0.349045 Ry
                          =    -4.749000 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        0.7 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        1.7 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        1.9 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        2.0 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        2.3 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        =       0.1838346484 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  ->     0.015111
     FCP: Fermi Energy =    -0.312278 Ry (   -4.248760 eV)
     FCP: Target Level =    -0.349045 Ry (   -4.749000 eV)
     FCP: Force on FCP =    -0.036767 Ry (   -0.500240 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.00000, renormalised to   11.98489

     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 =  1.2

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

     Davidson diagonalization with overlap
     ethr =  3.37E-09,  avg # of iterations =  4.8

     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
    -3.0074  -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
    -2.4629  -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    -4.2564 ev

!    total energy              =     -49.51698909 Ry
     estimated scf accuracy    <       0.00000082 Ry
     smearing contrib. (-TS)   =      -0.00025380 Ry
     internal energy E=F+TS    =     -49.51673529 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -319.77924847 Ry
     hartree contribution      =     160.24760851 Ry
     xc contribution           =     -39.21193710 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.00527456 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  =     -49.5169890886 Ry


     WARNING: bfgs curvature condition failed, Theta= 0.812
     new trust radius        =       0.2022181133 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 =     0.015111  ->     0.031734
     FCP: Fermi Energy =    -0.312837 Ry (   -4.256369 eV)
     FCP: Target Level =    -0.349045 Ry (   -4.749000 eV)
     FCP: Force on FCP =    -0.036208 Ry (   -0.492631 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   11.98489, renormalised to   11.96827

     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 =  3.8

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.51704772 Ry
     estimated scf accuracy    <       0.00053723 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.49E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.2 secs

     total energy              =     -49.51677631 Ry
     estimated scf accuracy    <       0.00025640 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-06,  avg # of iterations =  6.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -49.51597840 Ry
     estimated scf accuracy    <       0.00172324 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-06,  avg # of iterations =  8.2

     total cpu time spent up to now is        3.7 secs

     total energy              =     -49.51852169 Ry
     estimated scf accuracy    <       0.00247191 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-06,  avg # of iterations =  5.3

     total cpu time spent up to now is        3.9 secs

     total energy              =     -49.51638870 Ry
     estimated scf accuracy    <       0.00656310 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-06,  avg # of iterations =  6.3

     total cpu time spent up to now is        4.1 secs

     total energy              =     -49.51687504 Ry
     estimated scf accuracy    <       0.00051938 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -49.51693485 Ry
     estimated scf accuracy    <       0.00008732 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.30E-07,  avg # of iterations =  4.5

     total cpu time spent up to now is        4.4 secs

     total energy              =     -49.51696404 Ry
     estimated scf accuracy    <       0.00000860 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.19E-08,  avg # of iterations =  6.5

     total cpu time spent up to now is        4.6 secs

     total energy              =     -49.51697826 Ry
     estimated scf accuracy    <       0.00000687 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.7 secs

     total energy              =     -49.51697545 Ry
     estimated scf accuracy    <       0.00000827 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-08,  avg # of iterations =  4.3

     total cpu time spent up to now is        4.9 secs

     total energy              =     -49.51699067 Ry
     estimated scf accuracy    <       0.00002328 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.0 secs

     total energy              =     -49.51698982 Ry
     estimated scf accuracy    <       0.00003040 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.1 secs

     total energy              =     -49.51699206 Ry
     estimated scf accuracy    <       0.00003290 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.3 secs

     total energy              =     -49.51699137 Ry
     estimated scf accuracy    <       0.00003210 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.4 secs

     total energy              =     -49.51700518 Ry
     estimated scf accuracy    <       0.00003089 Ry

     iteration # 16     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.5 secs

     total energy              =     -49.51694631 Ry
     estimated scf accuracy    <       0.00004588 Ry

     iteration # 17     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-08,  avg # of iterations =  4.3

     total cpu time spent up to now is        5.7 secs

     total energy              =     -49.51697158 Ry
     estimated scf accuracy    <       0.00000125 Ry

     iteration # 18     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.05E-08,  avg # of iterations =  4.3

     total cpu time spent up to now is        5.8 secs

     total energy              =     -49.51697358 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration # 19     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.95E-09,  avg # of iterations =  4.3

     total cpu time spent up to now is        6.1 secs

     total energy              =     -49.51697295 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration # 20     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.82E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is        6.2 secs

     total energy              =     -49.51697299 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 21     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.95E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        6.3 secs

     total energy              =     -49.51697325 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 22     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.4 secs

     total energy              =     -49.51697323 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 23     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.58E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.6 secs

     End of self-consistent calculation

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

   -12.0801  -8.5047  -8.5047  -6.7964  -6.7964  -6.0195  -5.0193  -4.1472
    -2.8520  -2.7880

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

   -11.8319  -9.6372  -8.2605  -6.5687  -6.1181  -5.7820  -5.2250  -4.6653
    -3.7162  -2.5573

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

   -11.3377 -10.6023  -7.7748  -7.0552  -6.1173  -5.4615  -5.3098  -4.6113
    -3.3902  -2.0994

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

   -11.5842  -9.3929  -9.3929  -7.2384  -5.5447  -5.0030  -5.0030  -3.6906
    -3.4824  -3.4824

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

   -11.0906 -10.3563  -8.9065  -8.1844  -5.0732  -4.5731  -4.3758  -3.9909
    -3.1907  -3.0170

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

   -10.5985  -9.8668  -9.8668  -9.1388  -4.6026  -3.9071  -3.9071  -3.2140
    -2.8429  -2.7795

     the Fermi energy is    -4.9812 ev

!    total energy              =     -49.51697324 Ry
     estimated scf accuracy    <          1.7E-09 Ry
     smearing contrib. (-TS)   =      -0.00032407 Ry
     internal energy E=F+TS    =     -49.51664917 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -319.53250813 Ry
     hartree contribution      =     160.00417961 Ry
     xc contribution           =     -39.20936040 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.01107657 Ry

     convergence has been achieved in  23 iterations

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

     grand-energy       old  =     -49.5169890886 Ry
     grand-energy       new  =     -49.5169732351 Ry

     new trust radius        =       0.0647841664 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 =     0.031734  ->     0.026409
     FCP: Fermi Energy =    -0.366113 Ry (   -4.981218 eV)
     FCP: Target Level =    -0.349045 Ry (   -4.749000 eV)
     FCP: Force on FCP =     0.017068 Ry (    0.232218 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   11.96827, renormalised to   11.97359

     total cpu time spent up to now is        6.7 secs

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  2.71E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is        7.0 secs

     total energy              =     -49.51703332 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations = 16.0

     total cpu time spent up to now is        7.4 secs

     total energy              =     -49.51705929 Ry
     estimated scf accuracy    <       0.00006953 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations =  4.2

     total cpu time spent up to now is        7.6 secs

     total energy              =     -49.51706264 Ry
     estimated scf accuracy    <       0.00007324 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations =  5.3

     total cpu time spent up to now is        7.8 secs

     total energy              =     -49.51706139 Ry
     estimated scf accuracy    <       0.00008933 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations =  3.3

     total cpu time spent up to now is        8.0 secs

     total energy              =     -49.51705728 Ry
     estimated scf accuracy    <       0.00008456 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations =  5.5

     total cpu time spent up to now is        8.2 secs

     total energy              =     -49.51704943 Ry
     estimated scf accuracy    <       0.00006619 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations = 10.8

     total cpu time spent up to now is        8.5 secs

     total energy              =     -49.51704991 Ry
     estimated scf accuracy    <       0.00003239 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations =  4.3

     total cpu time spent up to now is        8.7 secs

     total energy              =     -49.51704998 Ry
     estimated scf accuracy    <       0.00002935 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.8 secs

     total energy              =     -49.51704989 Ry
     estimated scf accuracy    <       0.00002980 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.9 secs

     total energy              =     -49.51703754 Ry
     estimated scf accuracy    <       0.00002965 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations = 14.5

     total cpu time spent up to now is        9.3 secs

     total energy              =     -49.51704148 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        9.4 secs

     total energy              =     -49.51704233 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.47E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        9.6 secs

     total energy              =     -49.51704248 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.74E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.8 secs

     total energy              =     -49.51704273 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.42E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        9.9 secs

     total energy              =     -49.51704338 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 16     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.31E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.1 secs

     End of self-consistent calculation

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

   -11.9571  -8.3817  -8.3817  -6.6733  -6.6733  -5.9000  -4.8963  -4.0240
    -2.7292  -2.6679

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

   -11.7089  -9.5142  -8.1375  -6.4456  -5.9950  -5.6625  -5.1019  -4.5422
    -3.5965  -2.4371

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

   -11.2147 -10.4793  -7.6518  -6.9322  -5.9942  -5.3384  -5.1902  -4.4917
    -3.2672  -1.9792

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

   -11.4612  -9.2699  -9.2699  -7.1154  -5.4252  -4.8799  -4.8799  -3.5674
    -3.3626  -3.3626

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

   -10.9676 -10.2333  -8.7835  -8.0614  -4.9537  -4.4500  -4.2562  -3.8677
    -3.0676  -2.8972

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

   -10.4756  -9.7438  -9.7438  -9.0158  -4.4830  -3.7874  -3.7874  -3.0943
    -2.7198  -2.6563

     the Fermi energy is    -4.8579 ev

!    total energy              =     -49.51704389 Ry
     estimated scf accuracy    <          2.3E-09 Ry
     smearing contrib. (-TS)   =      -0.00030598 Ry
     internal energy E=F+TS    =     -49.51673791 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -319.64000105 Ry
     hartree contribution      =     160.11166984 Ry
     xc contribution           =     -39.21130523 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.00921779 Ry

     convergence has been achieved in  16 iterations

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

     grand-energy       old  =     -49.5169732351 Ry
     grand-energy       new  =     -49.5170438863 Ry

     new trust radius        =       0.0572235823 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 =     0.026409  ->     0.021705
     FCP: Fermi Energy =    -0.357050 Ry (   -4.857914 eV)
     FCP: Target Level =    -0.349045 Ry (   -4.749000 eV)
     FCP: Force on FCP =     0.008005 Ry (    0.108914 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   11.97359, renormalised to   11.97830

     total cpu time spent up to now is       10.2 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 =  2.31E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is       10.5 secs

     total energy              =     -49.51705672 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations = 15.5

     total cpu time spent up to now is       11.0 secs

     total energy              =     -49.51707650 Ry
     estimated scf accuracy    <       0.00005402 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       11.1 secs

     total energy              =     -49.51708153 Ry
     estimated scf accuracy    <       0.00005286 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  7.8

     total cpu time spent up to now is       11.4 secs

     total energy              =     -49.51707982 Ry
     estimated scf accuracy    <       0.00007517 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is       11.6 secs

     total energy              =     -49.51706727 Ry
     estimated scf accuracy    <       0.00006822 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations = 12.8

     total cpu time spent up to now is       12.0 secs

     total energy              =     -49.51706886 Ry
     estimated scf accuracy    <       0.00002211 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  4.5

     total cpu time spent up to now is       12.3 secs

     total energy              =     -49.51706892 Ry
     estimated scf accuracy    <       0.00001746 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       12.5 secs

     total energy              =     -49.51706869 Ry
     estimated scf accuracy    <       0.00001744 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       12.7 secs

     total energy              =     -49.51706820 Ry
     estimated scf accuracy    <       0.00001680 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  4.3

     total cpu time spent up to now is       12.9 secs

     total energy              =     -49.51706320 Ry
     estimated scf accuracy    <       0.00001362 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations = 13.3

     total cpu time spent up to now is       13.2 secs

     total energy              =     -49.51706723 Ry
     estimated scf accuracy    <       0.00000062 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       13.3 secs

     total energy              =     -49.51706686 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       13.5 secs

     total energy              =     -49.51706657 Ry
     estimated scf accuracy    <       0.00000045 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       13.6 secs

     total energy              =     -49.51706645 Ry
     estimated scf accuracy    <       0.00000033 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is       13.7 secs

     total energy              =     -49.51706612 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration # 16     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-10,  avg # of iterations =  4.2

     total cpu time spent up to now is       13.9 secs

     total energy              =     -49.51706707 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 17     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.79E-11,  avg # of iterations =  7.5

     total cpu time spent up to now is       14.1 secs

     total energy              =     -49.51706657 Ry
     estimated scf accuracy    <       0.00000047 Ry

     iteration # 18     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.79E-11,  avg # of iterations =  5.5

     total cpu time spent up to now is       14.3 secs

     total energy              =     -49.51706633 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 19     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.79E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       14.4 secs

     total energy              =     -49.51706566 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 20     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.79E-11,  avg # of iterations =  4.3

     total cpu time spent up to now is       14.6 secs

     End of self-consistent calculation

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

   -11.8488  -8.2734  -8.2734  -6.5651  -6.5651  -5.7949  -4.7879  -3.9155
    -2.6210  -2.5622

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

   -11.6007  -9.4060  -8.0292  -6.3373  -5.8868  -5.5574  -4.9936  -4.4338
    -3.4911  -2.3314

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

   -11.1065 -10.3710  -7.5436  -6.8239  -5.8859  -5.2301  -5.0850  -4.3865
    -3.1588  -1.8735

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

   -11.3529  -9.1616  -9.1616  -7.0071  -5.3201  -4.7716  -4.7716  -3.4589
    -3.2572  -3.2572

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

   -10.8593 -10.1250  -8.6752  -7.9531  -4.8485  -4.3417  -4.1509  -3.7594
    -2.9593  -2.7917

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

   -10.3673  -9.6356  -9.6356  -8.9076  -4.3777  -3.6821  -3.6821  -2.9890
    -2.6115  -2.5478

     the Fermi energy is    -4.7494 ev

!    total energy              =     -49.51706576 Ry
     estimated scf accuracy    <          4.4E-09 Ry
     smearing contrib. (-TS)   =      -0.00029025 Ry
     internal energy E=F+TS    =     -49.51677551 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -319.73684964 Ry
     hartree contribution      =     160.20854524 Ry
     xc contribution           =     -39.21301149 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.00757594 Ry

     convergence has been achieved in  20 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       =     -49.5170657620 Ry

     File /Users/otani/Program/q-e/tempdir/Al001_bc3_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 =     0.021705
     FCP: Fermi Energy =    -0.349074 Ry (   -4.749394 eV)
     FCP: Target Level =    -0.349045 Ry (   -4.749000 eV)
     FCP: Force on FCP =     0.000029 Ry (    0.000394 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing output data file /Users/otani/Program/q-e/tempdir/Al001_bc3_FCP_vm05.save/

     init_run     :      0.18s CPU      0.18s WALL (       1 calls)
     electrons    :     13.29s CPU     13.90s WALL (       5 calls)
     update_pot   :      0.29s CPU      0.32s WALL (       4 calls)

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

     Called by electrons:
     c_bands      :     10.16s CPU     10.49s WALL (      72 calls)
     sum_band     :      1.89s CPU      1.94s WALL (      72 calls)
     v_of_rho     :      0.84s CPU      0.92s WALL (      73 calls)
     newd         :      0.26s CPU      0.32s WALL (      73 calls)
     mix_rho      :      0.17s CPU      0.26s WALL (      72 calls)

     Called by c_bands:
     init_us_2    :      0.15s CPU      0.15s WALL (     870 calls)
     cegterg      :      9.97s CPU     10.28s WALL (     432 calls)

     Called by *egterg:
     cdiaghg      :      0.43s CPU      0.43s WALL (    2191 calls)
     h_psi        :      8.35s CPU      8.61s WALL (    2245 calls)
     s_psi        :      0.13s CPU      0.13s WALL (    2245 calls)
     g_psi        :      0.05s CPU      0.05s WALL (    1807 calls)

     Called by h_psi:
     h_psi:calbec :      0.20s CPU      0.21s WALL (    2245 calls)
     vloc_psi     :      7.97s CPU      8.20s WALL (    2245 calls)
     add_vuspsi   :      0.15s CPU      0.15s WALL (    2245 calls)

     General routines
     calbec       :      0.26s CPU      0.26s WALL (    2677 calls)
     fft          :      0.42s CPU      0.44s WALL (     811 calls)
     ffts         :      0.03s CPU      0.03s WALL (      72 calls)
     fftw         :      8.51s CPU      8.75s WALL (   31300 calls)

     Parallel routines
     fft_scatt_xy :      0.90s CPU      0.93s WALL (   32183 calls)
     fft_scatt_yz :      2.34s CPU      2.42s WALL (   32183 calls)

     PWSCF        :     13.95s CPU     14.65s WALL


   This run was terminated on:  14: 8:13  19May2020            

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