
     Program PWSCF v.7.0rc1 starts on  1Dec2021 at 11:19:28 
        Git branch: dev-rism
        Last git commit: 0f89c8bb5a130116d85338b1454d7fb3d9957a45
        Last git commit date: Wed Dec 1 11:03:07 2021 +0900
        Last git commit subject: update Doc/release-notes                          

     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);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          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), running on     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     0 MiB available memory on the printing compute node when the environment starts

     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) =  4
     Found identity + ( -0.5000  0.0000  0.0000) symmetry
     This is a supercell, fractional translations are disabled
     Message from routine setup:
     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead

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


     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

     Using Slab Decomposition



     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
     scf convergence threshold =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     energy convergence thresh.=      1.0E-04
     force convergence thresh. =      1.0E-03
     Exchange-correlation= SLA  PW   PBE  PBE
                           (   1   4   3   4   0   0   0)
     nstep                     =           50


     Effective Screening Medium Method
     =================================
     Boundary Conditions: Vacuum-Slab-Metal
     total charge in unit cell        =   0.0000
     grid points for fit at edges     =        4 


     >>>> FCP Relaxation is activated <<<<<
     Initial Total Charge =     0.000000 e
     Target Fermi Energy  =    -0.275546 Ry
                          =    -3.749000 eV

     celldm(1)=  10.822273  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   2.095374 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  0.477242 )  


     PseudoPot. # 1 for Al read from file:
     /Users/otani/Program/q-e/git-worktrees/dev-rism/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      11.9901, renormalised to      12.0000

     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        0.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.8

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

     Davidson diagonalization with overlap
     ethr =  1.80E-04,  avg # of iterations = 12.0

     negative rho (up, down):  8.187E-05 0.000E+00

     total cpu time spent up to now is        0.7 secs

     total energy              =     -49.52053762 Ry
     estimated scf accuracy    <       0.06890019 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.851E-06 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -49.51131487 Ry
     estimated scf accuracy    <       0.02561600 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.13E-04,  avg # of iterations =  3.4

     negative rho (up, down):  4.305E-06 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -49.51649582 Ry
     estimated scf accuracy    <       0.00135073 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.13E-05,  avg # of iterations =  3.8

     total cpu time spent up to now is        1.0 secs

     total energy              =     -49.51646320 Ry
     estimated scf accuracy    <       0.00247500 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.13E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -49.51662974 Ry
     estimated scf accuracy    <       0.00013588 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.13E-06,  avg # of iterations =  3.5

     negative rho (up, down):  2.047E-08 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -49.51676030 Ry
     estimated scf accuracy    <       0.00000790 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.59E-08,  avg # of iterations =  3.3

     total cpu time spent up to now is        1.4 secs

     total energy              =     -49.51674021 Ry
     estimated scf accuracy    <       0.00015301 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.59E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        1.4 secs

     total energy              =     -49.51672143 Ry
     estimated scf accuracy    <       0.00006116 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.59E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        1.6 secs

     total energy              =     -49.51672704 Ry
     estimated scf accuracy    <       0.00000791 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.59E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -49.51672284 Ry
     estimated scf accuracy    <       0.00001110 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.59E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is        1.7 secs

     total energy              =     -49.51672283 Ry
     estimated scf accuracy    <       0.00000125 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.04E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

   -11.3479  -7.7724  -7.7724  -6.0638  -6.0638  -5.3094  -4.2865  -3.4135
    -2.1206  -2.0739

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

   -11.0997  -8.9049  -7.5282  -5.8361  -5.3856  -5.0717  -4.4923  -3.9321
    -3.0042  -1.8430

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

   -10.6055  -9.8700  -7.0425  -6.3228  -5.3846  -4.7286  -4.5992  -3.9003
    -2.6575  -1.3848

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

   -10.8520  -8.6606  -8.6606  -6.5060  -4.8343  -4.2703  -4.2703  -2.9569
    -2.7702  -2.7702

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

   -10.3584  -9.6240  -8.1742  -7.4520  -4.3625  -3.8402  -3.6646  -3.2577
    -2.4578  -2.3045

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

    -9.8663  -9.1345  -9.1345  -8.4065  -3.8916  -3.1956  -3.1956  -2.5021
    -2.1098  -2.0457

     the Fermi energy is    -4.2474 ev

!    total energy              =     -49.51672309 Ry
     estimated scf accuracy    <       0.00000038 Ry
     smearing contrib. (-TS)   =      -0.00022429 Ry
     internal energy E=F+TS    =     -49.51649880 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.17388417 Ry
     hartree contribution      =     160.64585102 Ry
     xc contribution           =     -39.22058198 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.00000000 Ry

     convergence has been achieved in  12 iterations

     BFGS Geometry Optimization
     Energy error            =      0.0E+00 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      3.7E-02


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

     grand-energy       new  =     -49.5167230861 Ry

     new trust radius        =       0.1831593819 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  ->    -0.015056
     FCP: Fermi Energy =    -0.312178 Ry (   -4.247402 eV)
     FCP: Target Level =    -0.275546 Ry (   -3.749000 eV)
     FCP: Force on FCP =     0.036632 Ry (    0.498402 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.00000, renormalised to   12.01506

     total cpu time spent up to now is        1.9 secs

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.91E-10,  avg # of iterations =  7.2

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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

   -11.3526  -7.7770  -7.7770  -6.0686  -6.0686  -5.3125  -4.2913  -3.4184
    -2.1251  -2.0771

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

   -11.1044  -8.9096  -7.5329  -5.8408  -5.3902  -5.0748  -4.4971  -3.9370
    -3.0074  -1.8462

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

   -10.6102  -9.8747  -7.0472  -6.3275  -5.3894  -4.7334  -4.6023  -3.9034
    -2.6622  -1.3880

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

   -10.8566  -8.6653  -8.6653  -6.5107  -4.8374  -4.2751  -4.2751  -2.9617
    -2.7734  -2.7734

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

   -10.3630  -9.6287  -8.1789  -7.4567  -4.3656  -3.8450  -3.6677  -3.2625
    -2.4626  -2.3077

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

    -9.8710  -9.1392  -9.1392  -8.4112  -3.8947  -3.1987  -3.1987  -2.5052
    -2.1146  -2.0506

     the Fermi energy is    -4.2473 ev

!    total energy              =     -49.51702758 Ry
     estimated scf accuracy    <       0.00000001 Ry
     smearing contrib. (-TS)   =      -0.00020102 Ry
     internal energy E=F+TS    =     -49.51682656 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.57077417 Ry
     hartree contribution      =     161.04779538 Ry
     xc contribution           =     -39.23011269 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =       0.00414859 Ry

     convergence has been achieved in   1 iterations
     Energy error            =      3.0E-04 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      3.7E-02


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

     grand-energy       old  =     -49.5167230861 Ry
     grand-energy       new  =     -49.5170275805 Ry


     WARNING: bfgs curvature condition failed, Theta= 0.800
     new trust radius        =       0.2014753201 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 =    -0.015056  ->    -0.031617
     FCP: Fermi Energy =    -0.312173 Ry (   -4.247327 eV)
     FCP: Target Level =    -0.275546 Ry (   -3.749000 eV)
     FCP: Force on FCP =     0.036626 Ry (    0.498327 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.01506, renormalised to   12.03162

     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 =  3.5

     total cpu time spent up to now is        2.2 secs

     total energy              =     -49.51711627 Ry
     estimated scf accuracy    <       0.00049658 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.13E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -49.51683918 Ry
     estimated scf accuracy    <       0.00026430 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.20E-06,  avg # of iterations =  3.7

     total cpu time spent up to now is        2.4 secs

     total energy              =     -49.51565630 Ry
     estimated scf accuracy    <       0.00222633 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.20E-06,  avg # of iterations =  4.6

     total cpu time spent up to now is        2.6 secs

     total energy              =     -49.51982021 Ry
     estimated scf accuracy    <       0.00451822 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.20E-06,  avg # of iterations =  8.5

     total cpu time spent up to now is        2.7 secs

     total energy              =     -49.51628666 Ry
     estimated scf accuracy    <       0.01193451 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.20E-06,  avg # of iterations =  3.8

     total cpu time spent up to now is        2.8 secs

     total energy              =     -49.51684855 Ry
     estimated scf accuracy    <       0.00138958 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.20E-06,  avg # of iterations =  3.3

     total cpu time spent up to now is        2.9 secs

     total energy              =     -49.51707803 Ry
     estimated scf accuracy    <       0.00003631 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  3.02E-07,  avg # of iterations =  2.9

     total cpu time spent up to now is        2.9 secs

     total energy              =     -49.51708379 Ry
     estimated scf accuracy    <       0.00001257 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.04E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.51708415 Ry
     estimated scf accuracy    <       0.00000370 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.07E-08,  avg # of iterations =  1.8

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.51708502 Ry
     estimated scf accuracy    <       0.00000097 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  8.05E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.2 secs

     total energy              =     -49.51708790 Ry
     estimated scf accuracy    <       0.00000097 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  8.05E-09,  avg # of iterations =  2.6

     total cpu time spent up to now is        3.3 secs

     total energy              =     -49.51708842 Ry
     estimated scf accuracy    <       0.00000059 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.94E-09,  avg # of iterations =  2.6

     total cpu time spent up to now is        3.4 secs

     total energy              =     -49.51709036 Ry
     estimated scf accuracy    <       0.00000090 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.94E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -49.51709145 Ry
     estimated scf accuracy    <       0.00000431 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.94E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -49.51708730 Ry
     estimated scf accuracy    <       0.00000531 Ry

     iteration # 16     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.94E-09,  avg # of iterations =  2.9

     total cpu time spent up to now is        3.6 secs

     total energy              =     -49.51708757 Ry
     estimated scf accuracy    <       0.00000143 Ry

     iteration # 17     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.94E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.7 secs

     total energy              =     -49.51709002 Ry
     estimated scf accuracy    <       0.00000133 Ry

     iteration # 18     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.94E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.8 secs

     total energy              =     -49.51709294 Ry
     estimated scf accuracy    <       0.00000203 Ry

     iteration # 19     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.94E-09,  avg # of iterations =  2.9

     total cpu time spent up to now is        3.9 secs

     total energy              =     -49.51708704 Ry
     estimated scf accuracy    <       0.00000479 Ry

     iteration # 20     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.94E-09,  avg # of iterations =  3.5

     total cpu time spent up to now is        3.9 secs

     total energy              =     -49.51708558 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration # 21     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.98E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.0 secs

     total energy              =     -49.51708842 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 22     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  3.09E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        4.1 secs

     End of self-consistent calculation

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

   -10.6337  -7.0580  -7.0580  -5.3493  -5.3493  -4.6155  -3.5718  -2.6981
    -1.4069  -1.3759

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

   -10.3855  -8.1907  -6.8138  -5.1215  -4.6710  -4.3777  -3.7777  -3.2172
    -2.3084  -1.1448

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

    -9.8912  -9.1558  -6.3281  -5.6083  -4.6700  -4.0139  -3.9049  -3.2054
    -1.9428  -0.6863

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

   -10.1377  -7.9463  -7.9463  -5.7915  -4.1401  -3.5557  -3.5557  -2.2414
    -2.0742  -2.0742

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

    -9.6441  -8.9098  -7.4599  -6.7377  -3.6680  -3.1255  -2.9696  -2.5427
    -1.7431  -1.6082

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

    -9.1521  -8.4203  -8.4203  -7.6922  -3.1968  -2.5002  -2.5002  -1.8063
    -1.3947  -1.3302

     the Fermi energy is    -3.5309 ev

!    total energy              =     -49.51708890 Ry
     estimated scf accuracy    <          8.0E-10 Ry
     smearing contrib. (-TS)   =      -0.00015788 Ry
     internal energy E=F+TS    =     -49.51693102 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.80723344 Ry
     hartree contribution      =     161.28155317 Ry
     xc contribution           =     -39.23207912 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =       0.00871205 Ry

     convergence has been achieved in  22 iterations
     Energy error            =      6.1E-05 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      1.6E-02


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

     grand-energy       old  =     -49.5170275805 Ry
     grand-energy       new  =     -49.5170889042 Ry

     new trust radius        =       0.0613254494 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 =    -0.031617  ->    -0.026576
     FCP: Fermi Energy =    -0.259520 Ry (   -3.530947 eV)
     FCP: Target Level =    -0.275546 Ry (   -3.749000 eV)
     FCP: Force on FCP =    -0.016027 Ry (   -0.218053 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.03162, renormalised to   12.02658

     total cpu time spent up to now is        4.2 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 =  2.12E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -49.51714191 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.14E-10,  avg # of iterations = 18.2

     total cpu time spent up to now is        4.6 secs

     total energy              =     -49.51716677 Ry
     estimated scf accuracy    <       0.00006540 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.14E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is        4.6 secs

     total energy              =     -49.51716956 Ry
     estimated scf accuracy    <       0.00006872 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.14E-10,  avg # of iterations =  3.6

     total cpu time spent up to now is        4.7 secs

     total energy              =     -49.51716768 Ry
     estimated scf accuracy    <       0.00008056 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is        4.8 secs

     total energy              =     -49.51715392 Ry
     estimated scf accuracy    <       0.00007526 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.14E-10,  avg # of iterations =  4.2

     total cpu time spent up to now is        5.0 secs

     total energy              =     -49.51714896 Ry
     estimated scf accuracy    <       0.00003445 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.14E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        5.1 secs

     total energy              =     -49.51714522 Ry
     estimated scf accuracy    <       0.00001817 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.14E-10,  avg # of iterations =  3.9

     total cpu time spent up to now is        5.2 secs

     total energy              =     -49.51714932 Ry
     estimated scf accuracy    <       0.00000796 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.14E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is        5.3 secs

     total energy              =     -49.51714981 Ry
     estimated scf accuracy    <       0.00001869 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-10,  avg # of iterations =  1.8

     total cpu time spent up to now is        5.4 secs

     total energy              =     -49.51713797 Ry
     estimated scf accuracy    <       0.00001873 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.14E-10,  avg # of iterations =  4.4

     total cpu time spent up to now is        5.5 secs

     total energy              =     -49.51714150 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.53E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        5.6 secs

     End of self-consistent calculation

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

   -10.7476  -7.1720  -7.1720  -5.4633  -5.4633  -4.7260  -3.6858  -2.8122
    -1.5208  -1.4871

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

   -10.4995  -8.3046  -6.9278  -5.2356  -4.7850  -4.4882  -3.8917  -3.3312
    -2.4193  -1.2561

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

   -10.0052  -9.2697  -6.4421  -5.7223  -4.7840  -4.1280  -4.0155  -3.3161
    -2.0568  -0.7977

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

   -10.2517  -8.0602  -8.0602  -5.9055  -4.2507  -3.6697  -3.6697  -2.3556
    -2.1851  -2.1851

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

    -9.7581  -9.0237  -7.5738  -6.8516  -3.7787  -3.2395  -3.0803  -2.6568
    -1.8571  -1.7191

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

    -9.2660  -8.5342  -8.5342  -7.8062  -3.3075  -2.6110  -2.6110  -1.9172
    -1.5088  -1.4443

     the Fermi energy is    -3.6452 ev

!    total energy              =     -49.51714133 Ry
     estimated scf accuracy    <          4.1E-10 Ry
     smearing contrib. (-TS)   =      -0.00016641 Ry
     internal energy E=F+TS    =     -49.51697492 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.70734322 Ry
     hartree contribution      =     161.18122886 Ry
     xc contribution           =     -39.23029989 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =       0.00732302 Ry

     convergence has been achieved in  12 iterations
     Energy error            =      5.2E-05 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      7.6E-03


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

     grand-energy       old  =     -49.5170889042 Ry
     grand-energy       new  =     -49.5171413286 Ry

     new trust radius        =       0.0557024189 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 =    -0.026576  ->    -0.021998
     FCP: Fermi Energy =    -0.267918 Ry (   -3.645212 eV)
     FCP: Target Level =    -0.275546 Ry (   -3.749000 eV)
     FCP: Force on FCP =    -0.007628 Ry (   -0.103788 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing config-only to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.02658, renormalised to   12.02200

     total cpu time spent up to now is        5.6 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 =  1.65E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.8 secs

     total energy              =     -49.51715318 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.66E-10,  avg # of iterations = 18.0

     total cpu time spent up to now is        6.0 secs

     total energy              =     -49.51717320 Ry
     estimated scf accuracy    <       0.00005332 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is        6.1 secs

     total energy              =     -49.51717495 Ry
     estimated scf accuracy    <       0.00005416 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        6.2 secs

     total energy              =     -49.51718695 Ry
     estimated scf accuracy    <       0.00005553 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-10,  avg # of iterations =  9.5

     total cpu time spent up to now is        6.3 secs

     total energy              =     -49.51720063 Ry
     estimated scf accuracy    <       0.00006607 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  3.9

     total cpu time spent up to now is        6.4 secs

     total energy              =     -49.51717984 Ry
     estimated scf accuracy    <       0.00008376 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  3.9

     total cpu time spent up to now is        6.5 secs

     total energy              =     -49.51719204 Ry
     estimated scf accuracy    <       0.00005755 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is        6.6 secs

     total energy              =     -49.51718071 Ry
     estimated scf accuracy    <       0.00007600 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  3.9

     total cpu time spent up to now is        6.7 secs

     total energy              =     -49.51716882 Ry
     estimated scf accuracy    <       0.00005058 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-10,  avg # of iterations = 12.7

     total cpu time spent up to now is        6.9 secs

     total energy              =     -49.51713931 Ry
     estimated scf accuracy    <       0.00002657 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  4.4

     total cpu time spent up to now is        7.0 secs

     total energy              =     -49.51714896 Ry
     estimated scf accuracy    <       0.00000078 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  3.1

     total cpu time spent up to now is        7.1 secs

     total energy              =     -49.51715046 Ry
     estimated scf accuracy    <       0.00000046 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is        7.2 secs

     total energy              =     -49.51714978 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  2.9

     total cpu time spent up to now is        7.2 secs

     total energy              =     -49.51715284 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-10,  avg # of iterations =  8.3

     total cpu time spent up to now is        7.4 secs

     total energy              =     -49.51715477 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 16     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  3.3

     total cpu time spent up to now is        7.4 secs

     total energy              =     -49.51715145 Ry
     estimated scf accuracy    <       0.00000038 Ry

     iteration # 17     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is        7.5 secs

     total energy              =     -49.51715237 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 18     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.66E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        7.6 secs

     End of self-consistent calculation

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

   -10.8508  -7.2752  -7.2752  -5.5665  -5.5665  -4.8261  -3.7890  -2.9156
    -1.6238  -1.5878

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

   -10.6026  -8.4078  -7.0310  -5.3387  -4.8882  -4.5883  -3.9949  -3.4345
    -2.5196  -1.3568

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

   -10.1083  -9.3729  -6.5453  -5.8255  -4.8872  -4.2312  -4.1156  -3.4163
    -2.1600  -0.8984

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

   -10.3548  -8.1634  -8.1634  -6.0087  -4.3508  -3.7729  -3.7729  -2.4589
    -2.2855  -2.2855

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

    -9.8612  -9.1269  -7.6770  -6.9548  -3.8788  -3.3428  -3.1805  -2.7601
    -1.9603  -1.8196

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

    -9.3692  -8.6374  -8.6374  -7.9093  -3.4077  -2.7113  -2.7113  -2.0175
    -1.6121  -1.5477

     the Fermi energy is    -3.7486 ev

!    total energy              =     -49.51715253 Ry
     estimated scf accuracy    <          8.0E-10 Ry
     smearing contrib. (-TS)   =      -0.00017494 Ry
     internal energy E=F+TS    =     -49.51697759 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -320.61574301 Ry
     hartree contribution      =     161.08927212 Ry
     xc contribution           =     -39.22868437 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =       0.00606135 Ry

     convergence has been achieved in  18 iterations
     Energy error            =      1.1E-05 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      2.7E-05


     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       =     -49.5171525342 Ry

     File /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.bfgs deleted, as requested
Begin final coordinates

ATOMIC_POSITIONS (angstrom)
Al            0.0000000000        0.0000000000        0.0000000000    0   0   0
Al            2.8634500380        0.0000000000        0.0000000000    0   0   0
Al            0.0000000000        2.8634500380        0.0000000000    0   0   0
Al            2.8634500380        2.8634500380        0.0000000000    0   0   0
End final coordinates


     FCP: Total Charge =    -0.021998
     FCP: Fermi Energy =    -0.275519 Ry (   -3.748629 eV)
     FCP: Target Level =    -0.275546 Ry (   -3.749000 eV)
     FCP: Force on FCP =    -0.000027 Ry (   -0.000371 eV)
     FCP: Force Thr.   =     0.000735 Ry (    0.010000 eV)



     Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_FCP_vp05.save/

     init_run     :      0.39s CPU      0.40s WALL (       1 calls)
     electrons    :      6.61s CPU      6.90s WALL (       5 calls)
     update_pot   :      0.21s CPU      0.21s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
     hinit0       :      0.29s CPU      0.30s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.79s CPU      4.98s WALL (      69 calls)
     sum_band     :      0.91s CPU      0.95s WALL (      69 calls)
     v_of_rho     :      0.61s CPU      0.63s WALL (      70 calls)
     newd         :      0.17s CPU      0.18s WALL (      70 calls)
     mix_rho      :      0.14s CPU      0.16s WALL (      69 calls)

     Called by c_bands:
     init_us_2    :      0.11s CPU      0.11s WALL (     834 calls)
     init_us_2:cp :      0.11s CPU      0.11s WALL (     834 calls)
     crmmdiagg    :      1.85s CPU      1.94s WALL (     270 calls)
     wfcrot       :      0.86s CPU      0.89s WALL (     276 calls)

     Called by *rmmdiagg:
     h_psi        :      3.53s CPU      3.61s WALL (    1905 calls)
     s_psi        :      0.09s CPU      0.09s WALL (    1905 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     731 calls)

     Called by h_psi:
     h_psi:calbec :      0.16s CPU      0.16s WALL (    1905 calls)
     vloc_psi     :      3.23s CPU      3.31s WALL (    1905 calls)
     add_vuspsi   :      0.10s CPU      0.10s WALL (    1905 calls)

     General routines
     calbec       :      0.20s CPU      0.20s WALL (    2319 calls)
     fft          :      0.32s CPU      0.33s WALL (     778 calls)
     ffts         :      0.01s CPU      0.01s WALL (      69 calls)
     fftw         :      3.18s CPU      3.24s WALL (   30072 calls)

     Parallel routines

     PWSCF        :      7.30s CPU      7.63s WALL


   This run was terminated on:  11:19:35   1Dec2021            

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