
     Program PWSCF v.7.0rc1 starts on  1Dec2021 at 11:19:36 
        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  =    -0.349045 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/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        0.8 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        0.9 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        1.0 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        1.1 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        1.2 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        1.3 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        1.5 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        =       0.1843338398 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  ->     0.015152
     FCP: Fermi Energy =    -0.312178 Ry (   -4.247402 eV)
     FCP: Target Level =    -0.349045 Ry (   -4.749000 eV)
     FCP: Force on FCP =    -0.036867 Ry (   -0.501598 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_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.00000, renormalised to   11.98485

     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 =  5.00E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 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    -4.2559 ev

!    total energy              =     -49.51702625 Ry
     estimated scf accuracy    <       0.00000061 Ry
     smearing contrib. (-TS)   =      -0.00025378 Ry
     internal energy E=F+TS    =     -49.51677248 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -319.77737956 Ry
     hartree contribution      =     160.24555532 Ry
     xc contribution           =     -39.21177568 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.00528888 Ry

     convergence has been achieved in   1 iterations
     Energy error            =      3.0E-04 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      3.6E-02


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

     grand-energy       old  =     -49.5167230861 Ry
     grand-energy       new  =     -49.5170262519 Ry


     WARNING: bfgs curvature condition failed, Theta= 0.814
     new trust radius        =       0.2027672238 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 =     0.015152  ->     0.031820
     FCP: Fermi Energy =    -0.312800 Ry (   -4.255861 eV)
     FCP: Target Level =    -0.349045 Ry (   -4.749000 eV)
     FCP: Force on FCP =    -0.036245 Ry (   -0.493139 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_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   11.98485, renormalised to   11.96818

     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              =     -49.51709406 Ry
     estimated scf accuracy    <       0.00050221 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.20E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -49.51681315 Ry
     estimated scf accuracy    <       0.00026010 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.17E-06,  avg # of iterations =  3.6

     total cpu time spent up to now is        2.4 secs

     total energy              =     -49.51589845 Ry
     estimated scf accuracy    <       0.00191684 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.17E-06,  avg # of iterations =  4.6

     total cpu time spent up to now is        2.5 secs

     total energy              =     -49.51904495 Ry
     estimated scf accuracy    <       0.00300960 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.17E-06,  avg # of iterations =  7.5

     total cpu time spent up to now is        2.6 secs

     total energy              =     -49.51582425 Ry
     estimated scf accuracy    <       0.00843551 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.17E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is        2.7 secs

     total energy              =     -49.51692252 Ry
     estimated scf accuracy    <       0.00023482 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.96E-06,  avg # of iterations =  3.1

     total cpu time spent up to now is        2.8 secs

     total energy              =     -49.51700766 Ry
     estimated scf accuracy    <       0.00001198 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.00E-07,  avg # of iterations =  2.9

     total cpu time spent up to now is        2.9 secs

     total energy              =     -49.51700980 Ry
     estimated scf accuracy    <       0.00000833 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.96E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is        2.9 secs

     total energy              =     -49.51701284 Ry
     estimated scf accuracy    <       0.00000984 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.96E-08,  avg # of iterations =  1.3

     total cpu time spent up to now is        3.0 secs

     total energy              =     -49.51700601 Ry
     estimated scf accuracy    <       0.00002107 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.96E-08,  avg # of iterations =  2.8

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.51700875 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  5.38E-09,  avg # of iterations =  2.8

     total cpu time spent up to now is        3.2 secs

     total energy              =     -49.51700927 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.97E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.3 secs

     total energy              =     -49.51701017 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.03E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is        3.4 secs

     total energy              =     -49.51701017 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.27E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.4 secs

     total energy              =     -49.51700945 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration # 16     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.27E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.5 secs

     total energy              =     -49.51700887 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 17     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.48E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        3.6 secs

     End of self-consistent calculation

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

   -12.0820  -8.5067  -8.5067  -6.7984  -6.7984  -6.0214  -5.0213  -4.1492
    -2.8540  -2.7899

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

   -11.8339  -9.6392  -8.2625  -6.5707  -6.1201  -5.7839  -5.2270  -4.6673
    -3.7182  -2.5592

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

   -11.3397 -10.6043  -7.7768  -7.0572  -6.1193  -5.4635  -5.3117  -4.6133
    -3.3922  -2.1014

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

   -11.5861  -9.3948  -9.3948  -7.2404  -5.5466  -5.0050  -5.0050  -3.6926
    -3.4844  -3.4844

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

   -11.0926 -10.3583  -8.9085  -8.1864  -5.0752  -4.5751  -4.3778  -3.9929
    -3.1927  -3.0190

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

   -10.6005  -9.8688  -9.8688  -9.1408  -4.6045  -3.9091  -3.9091  -3.2162
    -2.8450  -2.7815

     the Fermi energy is    -4.9832 ev

!    total energy              =     -49.51700890 Ry
     estimated scf accuracy    <          2.6E-10 Ry
     smearing contrib. (-TS)   =      -0.00032473 Ry
     internal energy E=F+TS    =     -49.51668417 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -319.53032590 Ry
     hartree contribution      =     160.00196065 Ry
     xc contribution           =     -39.20932859 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.01110665 Ry

     convergence has been achieved in  17 iterations
     Energy error            =      1.7E-05 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      1.7E-02


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

     grand-energy       old  =     -49.5170262519 Ry
     grand-energy       new  =     -49.5170088974 Ry

     new trust radius        =       0.0652929865 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 =     0.031820  ->     0.026453
     FCP: Fermi Energy =    -0.366260 Ry (   -4.983215 eV)
     FCP: Target Level =    -0.349045 Ry (   -4.749000 eV)
     FCP: Force on FCP =     0.017214 Ry (    0.234215 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_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   11.96818, renormalised to   11.97355

     total cpu time spent up to now is        3.7 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 =  2.24E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.8 secs

     total energy              =     -49.51706947 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 =  2.25E-10,  avg # of iterations = 18.5

     total cpu time spent up to now is        4.1 secs

     total energy              =     -49.51709534 Ry
     estimated scf accuracy    <       0.00006947 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.25E-10,  avg # of iterations =  3.1

     total cpu time spent up to now is        4.2 secs

     total energy              =     -49.51709775 Ry
     estimated scf accuracy    <       0.00007086 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.25E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        4.2 secs

     total energy              =     -49.51710706 Ry
     estimated scf accuracy    <       0.00007473 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.25E-10,  avg # of iterations =  8.8

     total cpu time spent up to now is        4.4 secs

     total energy              =     -49.51713333 Ry
     estimated scf accuracy    <       0.00009329 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.25E-10,  avg # of iterations =  4.4

     total cpu time spent up to now is        4.5 secs

     total energy              =     -49.51713938 Ry
     estimated scf accuracy    <       0.00018323 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.25E-10,  avg # of iterations =  3.3

     total cpu time spent up to now is        4.6 secs

     total energy              =     -49.51713792 Ry
     estimated scf accuracy    <       0.00019964 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.25E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is        4.6 secs

     total energy              =     -49.51707424 Ry
     estimated scf accuracy    <       0.00020055 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.25E-10,  avg # of iterations =  4.4

     total cpu time spent up to now is        4.8 secs

     total energy              =     -49.51707827 Ry
     estimated scf accuracy    <       0.00003572 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.25E-10,  avg # of iterations = 16.2

     total cpu time spent up to now is        4.9 secs

     total energy              =     -49.51707412 Ry
     estimated scf accuracy    <       0.00001122 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.25E-10,  avg # of iterations =  4.2

     total cpu time spent up to now is        5.0 secs

     total energy              =     -49.51707923 Ry
     estimated scf accuracy    <       0.00000112 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.25E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is        5.1 secs

     total energy              =     -49.51707958 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.25E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        5.2 secs

     total energy              =     -49.51708032 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.25E-10,  avg # of iterations =  2.9

     total cpu time spent up to now is        5.3 secs

     End of self-consistent calculation

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

   -11.9579  -8.3825  -8.3825  -6.6742  -6.6742  -5.9008  -4.8971  -4.0248
    -2.7300  -2.6687

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

   -11.7097  -9.5150  -8.1383  -6.4464  -5.9959  -5.6633  -5.1027  -4.5430
    -3.5973  -2.4380

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

   -11.2155 -10.4801  -7.6527  -6.9330  -5.9950  -5.3392  -5.1910  -4.4925
    -3.2680  -1.9800

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

   -11.4620  -9.2707  -9.2707  -7.1162  -5.4260  -4.8808  -4.8808  -3.5682
    -3.3634  -3.3634

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

   -10.9684 -10.2341  -8.7843  -8.0622  -4.9545  -4.4508  -4.2570  -3.8686
    -3.0684  -2.8980

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

   -10.4764  -9.7446  -9.7446  -9.0166  -4.4838  -3.7882  -3.7882  -3.0953
    -2.7207  -2.6571

     the Fermi energy is    -4.8587 ev

!    total energy              =     -49.51708047 Ry
     estimated scf accuracy    <          5.9E-09 Ry
     smearing contrib. (-TS)   =      -0.00030608 Ry
     internal energy E=F+TS    =     -49.51677439 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -319.63900935 Ry
     hartree contribution      =     160.11062839 Ry
     xc contribution           =     -39.21127649 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.00923327 Ry

     convergence has been achieved in  14 iterations
     Energy error            =      7.2E-05 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      8.1E-03


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

     grand-energy       old  =     -49.5170088974 Ry
     grand-energy       new  =     -49.5170804725 Ry

     new trust radius        =       0.0575653526 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 =     0.026453  ->     0.021721
     FCP: Fermi Energy =    -0.357111 Ry (   -4.858741 eV)
     FCP: Target Level =    -0.349045 Ry (   -4.749000 eV)
     FCP: Force on FCP =     0.008066 Ry (    0.109741 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_vm05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   11.97355, renormalised to   11.97828

     total cpu time spent up to now is        5.4 secs

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  6.22E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.5 secs

     total energy              =     -49.51709322 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.29E-10,  avg # of iterations = 16.2

     total cpu time spent up to now is        5.7 secs

     total energy              =     -49.51711333 Ry
     estimated scf accuracy    <       0.00005481 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.29E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.8 secs

     total energy              =     -49.51711757 Ry
     estimated scf accuracy    <       0.00005198 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.29E-10,  avg # of iterations =  3.6

     total cpu time spent up to now is        5.9 secs

     total energy              =     -49.51711914 Ry
     estimated scf accuracy    <       0.00007123 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.29E-10,  avg # of iterations =  6.0

     total cpu time spent up to now is        6.0 secs

     total energy              =     -49.51711858 Ry
     estimated scf accuracy    <       0.00007648 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.29E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        6.1 secs

     total energy              =     -49.51711371 Ry
     estimated scf accuracy    <       0.00007509 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.29E-10,  avg # of iterations =  3.6

     total cpu time spent up to now is        6.2 secs

     total energy              =     -49.51710002 Ry
     estimated scf accuracy    <       0.00005504 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.29E-10,  avg # of iterations =  4.2

     total cpu time spent up to now is        6.3 secs

     total energy              =     -49.51710466 Ry
     estimated scf accuracy    <       0.00000721 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.29E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        6.4 secs

     total energy              =     -49.51710422 Ry
     estimated scf accuracy    <       0.00000673 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.29E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        6.4 secs

     total energy              =     -49.51710289 Ry
     estimated scf accuracy    <       0.00000521 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.29E-10,  avg # of iterations =  4.1

     total cpu time spent up to now is        6.6 secs

     total energy              =     -49.51710353 Ry
     estimated scf accuracy    <       0.00000099 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.29E-10,  avg # of iterations =  3.1

     total cpu time spent up to now is        6.6 secs

     total energy              =     -49.51710267 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.29E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.7 secs

     total energy              =     -49.51710113 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.14E-10,  avg # of iterations =  3.3

     total cpu time spent up to now is        6.9 secs

     total energy              =     -49.51710230 Ry
     estimated scf accuracy    <       0.00000193 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.14E-10,  avg # of iterations =  6.5

     total cpu time spent up to now is        7.0 secs

     total energy              =     -49.51710253 Ry
     estimated scf accuracy    <       0.00000043 Ry

     iteration # 16     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.14E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        7.0 secs

     total energy              =     -49.51710241 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration # 17     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.14E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        7.1 secs

     total energy              =     -49.51710245 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration # 18     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.14E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        7.2 secs

     total energy              =     -49.51710248 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration # 19     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.14E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        7.3 secs

     total energy              =     -49.51710317 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration # 20     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.14E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.4 secs

     total energy              =     -49.51710341 Ry
     estimated scf accuracy    <       0.00000034 Ry

     iteration # 21     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  6.14E-10,  avg # of iterations =  2.8

     total cpu time spent up to now is        7.5 secs

     total energy              =     -49.51710276 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 22     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  3.49E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.6 secs

     total energy              =     -49.51710326 Ry
     estimated scf accuracy    <       0.00000044 Ry

     iteration # 23     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  3.49E-10,  avg # of iterations =  2.9

     total cpu time spent up to now is        7.7 secs

     total energy              =     -49.51710274 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration # 24     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  3.49E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        7.7 secs

     total energy              =     -49.51710315 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 25     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.49E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is        7.8 secs

     End of self-consistent calculation

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

   -11.8493  -8.2739  -8.2739  -6.5656  -6.5656  -5.7954  -4.7885  -3.9160
    -2.6215  -2.5627

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

   -11.6012  -9.4065  -8.0298  -6.3379  -5.8873  -5.5578  -4.9941  -4.4343
    -3.4916  -2.3319

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

   -11.1070 -10.3715  -7.5441  -6.8244  -5.8864  -5.2306  -5.0855  -4.3870
    -3.1594  -1.8740

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

   -11.3534  -9.1621  -9.1621  -7.0076  -5.3205  -4.7721  -4.7721  -3.4594
    -3.2577  -3.2577

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

   -10.8598 -10.1255  -8.6757  -7.9536  -4.8490  -4.3422  -4.1514  -3.7599
    -2.9598  -2.7922

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

   -10.3678  -9.6361  -9.6361  -8.9081  -4.3782  -3.6826  -3.6826  -2.9896
    -2.6120  -2.5484

     the Fermi energy is    -4.7499 ev

!    total energy              =     -49.51710316 Ry
     estimated scf accuracy    <          1.4E-09 Ry
     smearing contrib. (-TS)   =      -0.00029033 Ry
     internal energy E=F+TS    =     -49.51681283 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -319.73611300 Ry
     hartree contribution      =     160.20777362 Ry
     xc contribution           =     -39.21300816 Ry
     ewald contribution        =     149.23211632 Ry
     pot.stat. contrib. (-muN) =      -0.00758161 Ry

     convergence has been achieved in  25 iterations
     Energy error            =      2.3E-05 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      6.6E-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       =     -49.5171031596 Ry

     File /Users/otani/Program/q-e/git-worktrees/dev-rism/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 =     0.021721
     FCP: Fermi Energy =    -0.349111 Ry (   -4.749903 eV)
     FCP: Target Level =    -0.349045 Ry (   -4.749000 eV)
     FCP: Force on FCP =     0.000066 Ry (    0.000903 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_vm05.save/

     init_run     :      0.40s CPU      0.41s WALL (       1 calls)
     electrons    :      6.76s CPU      7.06s WALL (       5 calls)
     update_pot   :      0.22s CPU      0.22s 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       :      0.30s CPU      0.30s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.84s CPU      5.03s WALL (      73 calls)
     sum_band     :      0.95s CPU      0.98s WALL (      73 calls)
     v_of_rho     :      0.67s CPU      0.70s WALL (      74 calls)
     newd         :      0.18s CPU      0.19s WALL (      74 calls)
     mix_rho      :      0.15s CPU      0.16s WALL (      73 calls)

     Called by c_bands:
     init_us_2    :      0.12s CPU      0.12s WALL (     882 calls)
     init_us_2:cp :      0.11s CPU      0.12s WALL (     882 calls)
     crmmdiagg    :      1.84s CPU      1.93s WALL (     288 calls)
     wfcrot       :      0.95s CPU      0.98s WALL (     294 calls)

     Called by *rmmdiagg:
     h_psi        :      3.56s CPU      3.64s WALL (    1859 calls)
     s_psi        :      0.09s CPU      0.09s WALL (    1859 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     693 calls)

     Called by h_psi:
     h_psi:calbec :      0.16s CPU      0.16s WALL (    1859 calls)
     vloc_psi     :      3.26s CPU      3.33s WALL (    1859 calls)
     add_vuspsi   :      0.10s CPU      0.10s WALL (    1859 calls)

     General routines
     calbec       :      0.19s CPU      0.20s WALL (    2297 calls)
     fft          :      0.34s CPU      0.34s WALL (     822 calls)
     ffts         :      0.01s CPU      0.01s WALL (      73 calls)
     fftw         :      3.21s CPU      3.27s WALL (   30104 calls)

     Parallel routines

     PWSCF        :      7.49s CPU      7.83s WALL


   This run was terminated on:  11:19:44   1Dec2021            

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