
     Program PWSCF v.7.0rc1 starts on  1Dec2021 at 11:19:14 
        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: Metal-Slab-Metal
     total charge in unit cell        =   0.0000
     grid points for fit at edges     =        4 


     >>>> FCP Relaxation is activated <<<<<
     Initial Total Charge =     0.000000 e
     Target Fermi Energy  =    -0.275693 Ry
                          =    -3.751000 eV

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

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

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


     PseudoPot. # 1 for Al read from file:
     /Users/otani/Program/q-e/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)

     16 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Al  tau(   2) = (   0.5000000   0.0000000   0.0000000  )
         3           Al  tau(   3) = (   0.0000000   0.5000000   0.0000000  )
         4           Al  tau(   4) = (   0.5000000   0.5000000   0.0000000  )

     number of k points=     6  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0833333   0.0833333   0.0000000), wk =   0.2222222
        k(    2) = (   0.0833333   0.2500000   0.0000000), wk =   0.4444444
        k(    3) = (   0.0833333   0.4166667   0.0000000), wk =   0.4444444
        k(    4) = (   0.2500000   0.2500000   0.0000000), wk =   0.2222222
        k(    5) = (   0.2500000   0.4166667   0.0000000), wk =   0.4444444
        k(    6) = (   0.4166667   0.4166667   0.0000000), wk =   0.2222222

     Dense  grid:    32157 G-vectors     FFT dimensions: (  32,  32,  72)

     Estimated max dynamical RAM per process >       9.36 MB

     Estimated total dynamical RAM >      37.46 MB

     Check: negative core charge=   -0.000012

     Initial potential from superposition of free atoms

     starting charge      11.9901, 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        0.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  3.01E-04,  avg # of iterations =  6.0

     negative rho (up, down):  9.398E-05 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -49.52162921 Ry
     estimated scf accuracy    <       0.07294742 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.08E-04,  avg # of iterations =  1.0

     negative rho (up, down):  6.051E-06 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -49.51244733 Ry
     estimated scf accuracy    <       0.02598057 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.17E-04,  avg # of iterations =  3.0

     negative rho (up, down):  5.370E-06 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -49.51637022 Ry
     estimated scf accuracy    <       0.00153387 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.28E-05,  avg # of iterations =  3.5

     negative rho (up, down):  1.209E-07 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -49.51668623 Ry
     estimated scf accuracy    <       0.00050890 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.24E-06,  avg # of iterations =  2.0

     negative rho (up, down):  2.388E-08 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =     -49.51670320 Ry
     estimated scf accuracy    <       0.00006068 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  5.06E-07,  avg # of iterations =  3.2

     total cpu time spent up to now is        1.6 secs

     total energy              =     -49.51672396 Ry
     estimated scf accuracy    <       0.00000292 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.43E-08,  avg # of iterations =  3.5

     total cpu time spent up to now is        1.8 secs

     total energy              =     -49.51672154 Ry
     estimated scf accuracy    <       0.00001104 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.43E-08,  avg # of iterations =  3.1

     total cpu time spent up to now is        1.9 secs

     End of self-consistent calculation

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

   -11.3509  -7.7755  -7.7755  -6.0669  -6.0669  -5.3118  -4.2896  -3.4166
    -2.1236  -2.0763

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

   -11.1028  -8.9080  -7.5313  -5.8391  -5.3886  -5.0741  -4.4954  -3.9353
    -3.0066  -1.8454

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

   -10.6086  -9.8731  -7.0456  -6.3259  -5.3877  -4.7317  -4.6016  -3.9027
    -2.6606  -1.3872

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

   -10.8550  -8.6637  -8.6637  -6.5091  -4.8367  -4.2734  -4.2734  -2.9600
    -2.7727  -2.7726

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

   -10.3614  -9.6271  -8.1773  -7.4551  -4.3649  -3.8433  -3.6670  -3.2608
    -2.4609  -2.3069

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

    -9.8694  -9.1376  -9.1376  -8.4096  -3.8940  -3.1980  -3.1980  -2.5044
    -2.1129  -2.0488

     the Fermi energy is    -4.2503 ev

!    total energy              =     -49.51672315 Ry
     estimated scf accuracy    <       0.00000020 Ry
     smearing contrib. (-TS)   =      -0.00022522 Ry
     internal energy E=F+TS    =     -49.51649793 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -144.99410206 Ry
     hartree contribution      =      73.05636575 Ry
     xc contribution           =     -39.22069307 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =      -0.00000000 Ry

     convergence has been achieved in   8 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  =     -49.5167231512 Ry

     new trust radius        =       0.1834732768 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  ->    -0.030163
     FCP: Fermi Energy =    -0.312388 Ry (   -4.250256 eV)
     FCP: Target Level =    -0.275693 Ry (   -3.751000 eV)
     FCP: Force on FCP =     0.036695 Ry (    0.499256 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_bc2_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.00000, renormalised to   12.03016

     total cpu time spent up to now is        2.0 secs

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.28E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

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

   -11.3518  -7.7763  -7.7762  -6.0678  -6.0678  -5.3119  -4.2905  -3.4176
    -2.1243  -2.0765

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

   -11.1036  -8.9088  -7.5321  -5.8400  -5.3894  -5.0743  -4.4963  -3.9361
    -3.0068  -1.8456

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

   -10.6094  -9.8739  -7.0464  -6.3267  -5.3886  -4.7326  -4.6018  -3.9029
    -2.6614  -1.3875

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

   -10.8559  -8.6645  -8.6645  -6.5099  -4.8369  -4.2743  -4.2742  -2.9609
    -2.7729  -2.7728

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

   -10.3622  -9.6279  -8.1781  -7.4559  -4.3651  -3.8442  -3.6672  -3.2617
    -2.4618  -2.3071

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

    -9.8702  -9.1384  -9.1384  -8.4104  -3.8941  -3.1982  -3.1982  -2.5046
    -2.1138  -2.0497

     the Fermi energy is    -4.2423 ev

!    total energy              =     -49.51738026 Ry
     estimated scf accuracy    <       0.00000049 Ry
     smearing contrib. (-TS)   =      -0.00017637 Ry
     internal energy E=F+TS    =     -49.51720389 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -145.34682650 Ry
     hartree contribution      =      73.41850144 Ry
     xc contribution           =     -39.23912612 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =       0.00831584 Ry

     convergence has been achieved in   1 iterations
     Energy error            =      6.6E-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  =     -49.5167231512 Ry
     grand-energy       new  =     -49.5173802620 Ry


     WARNING: bfgs curvature condition failed, Theta= 0.813
     new trust radius        =       0.2018206045 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 =    -0.030163  ->    -0.063343
     FCP: Fermi Energy =    -0.311806 Ry (   -4.242339 eV)
     FCP: Target Level =    -0.275693 Ry (   -3.751000 eV)
     FCP: Force on FCP =     0.036113 Ry (    0.491339 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_bc2_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.03016, renormalised to   12.06334

     total cpu time spent up to now is        2.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.8

     total cpu time spent up to now is        2.4 secs

     total energy              =     -49.51737900 Ry
     estimated scf accuracy    <       0.00013515 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.12E-06,  avg # of iterations =  4.2

     total cpu time spent up to now is        2.6 secs

     total energy              =     -49.51777824 Ry
     estimated scf accuracy    <       0.00033221 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.12E-06,  avg # of iterations =  3.4

     total cpu time spent up to now is        2.7 secs

     total energy              =     -49.51736106 Ry
     estimated scf accuracy    <       0.00129106 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.12E-06,  avg # of iterations =  3.1

     total cpu time spent up to now is        2.9 secs

     total energy              =     -49.51743068 Ry
     estimated scf accuracy    <       0.00020531 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.12E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.0 secs

     total energy              =     -49.51743103 Ry
     estimated scf accuracy    <       0.00018954 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.12E-06,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.1 secs

     total energy              =     -49.51743355 Ry
     estimated scf accuracy    <       0.00018191 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.12E-06,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.2 secs

     total energy              =     -49.51734671 Ry
     estimated scf accuracy    <       0.00018790 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.12E-06,  avg # of iterations =  2.6

     total cpu time spent up to now is        3.3 secs

     total energy              =     -49.51736574 Ry
     estimated scf accuracy    <       0.00000621 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  5.15E-08,  avg # of iterations =  2.9

     total cpu time spent up to now is        3.5 secs

     total energy              =     -49.51736671 Ry
     estimated scf accuracy    <       0.00000168 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.39E-08,  avg # of iterations =  1.7

     total cpu time spent up to now is        3.6 secs

     total energy              =     -49.51736693 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  5.34E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.7 secs

     total energy              =     -49.51736702 Ry
     estimated scf accuracy    <       0.00000067 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  5.34E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.8 secs

     total energy              =     -49.51736723 Ry
     estimated scf accuracy    <       0.00000073 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  5.34E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        3.9 secs

     total energy              =     -49.51736742 Ry
     estimated scf accuracy    <       0.00000109 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  5.34E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        4.0 secs

     total energy              =     -49.51736639 Ry
     estimated scf accuracy    <       0.00000161 Ry

     iteration # 15     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.34E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is        4.1 secs

     total energy              =     -49.51736687 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration # 16     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.47E-09,  avg # of iterations =  3.1

     total cpu time spent up to now is        4.3 secs

     total energy              =     -49.51736681 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration # 17     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.47E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        4.3 secs

     total energy              =     -49.51736700 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration # 18     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.47E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        4.4 secs

     total energy              =     -49.51736666 Ry
     estimated scf accuracy    <       0.00000044 Ry

     iteration # 19     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.47E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is        4.5 secs

     total energy              =     -49.51736654 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration # 20     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.47E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.6 secs

     total energy              =     -49.51736663 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 21     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.83E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        4.7 secs

     End of self-consistent calculation

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

   -10.6342  -7.0585  -7.0585  -5.3496  -5.3496  -4.6370  -3.5718  -2.6973
    -1.4081  -1.3934

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

   -10.3861  -8.1911  -6.8143  -5.1218  -4.6712  -4.3991  -3.7779  -3.2169
    -2.3281  -1.1623

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

    -9.8918  -9.1563  -6.3285  -5.6087  -4.6702  -4.0139  -3.9260  -3.2260
    -1.9428  -0.7034

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

   -10.1383  -7.9468  -7.9468  -5.7919  -4.1614  -3.5557  -3.5557  -2.2406
    -2.0938  -2.0938

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

    -9.6446  -8.9103  -7.4603  -6.7381  -3.6891  -3.1255  -2.9901  -2.5424
    -1.7430  -1.6274

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

    -9.1526  -8.4207  -8.4207  -7.6927  -3.2175  -2.5204  -2.5204  -1.8259
    -1.3944  -1.3292

     the Fermi energy is    -3.5294 ev

!    total energy              =     -49.51736660 Ry
     estimated scf accuracy    <          8.2E-09 Ry
     smearing contrib. (-TS)   =      -0.00012551 Ry
     internal energy E=F+TS    =     -49.51724110 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -145.62672006 Ry
     hartree contribution      =      73.69354822 Ry
     xc contribution           =     -39.24346397 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =       0.01746327 Ry

     convergence has been achieved in  21 iterations
     Energy error            =      1.4E-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  =     -49.5173802620 Ry
     grand-energy       new  =     -49.5173666025 Ry

     new trust radius        =       0.0627293776 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 =    -0.063343  ->    -0.053030
     FCP: Fermi Energy =    -0.259407 Ry (   -3.529409 eV)
     FCP: Target Level =    -0.275693 Ry (   -3.751000 eV)
     FCP: Force on FCP =    -0.016287 Ry (   -0.221591 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_bc2_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.06334, renormalised to   12.05303

     total cpu time spent up to now is        4.8 secs

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  4.99E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        5.0 secs

     total energy              =     -49.51748232 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.89E-10,  avg # of iterations = 10.3

     total cpu time spent up to now is        5.2 secs

     total energy              =     -49.51749723 Ry
     estimated scf accuracy    <       0.00001722 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.89E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.3 secs

     total energy              =     -49.51749678 Ry
     estimated scf accuracy    <       0.00001858 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.89E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        5.4 secs

     total energy              =     -49.51749293 Ry
     estimated scf accuracy    <       0.00001745 Ry

     iteration #  5     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.89E-10,  avg # of iterations =  6.3

     total cpu time spent up to now is        5.6 secs

     total energy              =     -49.51749319 Ry
     estimated scf accuracy    <       0.00000804 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.89E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        5.7 secs

     total energy              =     -49.51749324 Ry
     estimated scf accuracy    <       0.00000780 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.89E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        5.8 secs

     total energy              =     -49.51749239 Ry
     estimated scf accuracy    <       0.00000786 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.89E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is        5.9 secs

     total energy              =     -49.51748952 Ry
     estimated scf accuracy    <       0.00000574 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  4.89E-10,  avg # of iterations =  4.3

     total cpu time spent up to now is        6.0 secs

     total energy              =     -49.51749015 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.89E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.1 secs

     total energy              =     -49.51749039 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.59E-10,  avg # of iterations =  4.1

     total cpu time spent up to now is        6.2 secs

     total energy              =     -49.51749022 Ry
     estimated scf accuracy    <       0.00000119 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.59E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is        6.3 secs

     total energy              =     -49.51749034 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.59E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is        6.4 secs

     total energy              =     -49.51749015 Ry
     estimated scf accuracy    <       0.00000059 Ry

     iteration # 14     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  1.59E-10,  avg # of iterations =  3.7

     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):

   -10.7500  -7.1743  -7.1743  -5.4655  -5.4655  -4.7461  -3.6877  -2.8135
    -1.5237  -1.5038

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

   -10.5019  -8.3070  -6.9301  -5.2377  -4.7872  -4.5082  -3.8938  -3.3329
    -2.4378  -1.2727

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

   -10.0076  -9.2721  -6.4444  -5.7246  -4.7861  -4.1299  -4.0352  -3.3354
    -2.0588  -0.8140

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

   -10.2541  -8.0626  -8.0626  -5.9077  -4.2706  -3.6717  -3.6717  -2.3568
    -2.2035  -2.2035

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

    -9.7605  -9.0261  -7.5761  -6.8539  -3.7983  -3.2414  -3.0995  -2.6585
    -1.8590  -1.7373

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

    -9.2684  -8.5366  -8.5366  -7.8085  -3.3268  -2.6300  -2.6300  -1.9357
    -1.5105  -1.4455

     the Fermi energy is    -3.6459 ev

!    total energy              =     -49.51749022 Ry
     estimated scf accuracy    <          2.8E-09 Ry
     smearing contrib. (-TS)   =      -0.00013196 Ry
     internal energy E=F+TS    =     -49.51735825 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -145.52388946 Ry
     hartree contribution      =      73.58972285 Ry
     xc contribution           =     -39.23974319 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =       0.01462009 Ry

     convergence has been achieved in  14 iterations
     Energy error            =      1.2E-04 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      7.7E-03


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

     grand-energy       old  =     -49.5173666025 Ry
     grand-energy       new  =     -49.5174902156 Ry

     new trust radius        =       0.0565650860 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 =    -0.053030  ->    -0.043731
     FCP: Fermi Energy =    -0.267971 Ry (   -3.645930 eV)
     FCP: Target Level =    -0.275693 Ry (   -3.751000 eV)
     FCP: Force on FCP =    -0.007723 Ry (   -0.105070 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_bc2_FCP_vp05.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000012
     extrapolated charge   12.05303, renormalised to   12.04373

     total cpu time spent up to now is        6.6 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 =  7.63E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.7 secs

     total energy              =     -49.51751944 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  2     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.75E-10,  avg # of iterations =  9.3

     total cpu time spent up to now is        6.9 secs

     total energy              =     -49.51753162 Ry
     estimated scf accuracy    <       0.00001424 Ry

     iteration #  3     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  7.75E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.0 secs

     total energy              =     -49.51753033 Ry
     estimated scf accuracy    <       0.00001583 Ry

     iteration #  4     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  7.75E-10,  avg # of iterations =  3.1

     total cpu time spent up to now is        7.1 secs

     total energy              =     -49.51752876 Ry
     estimated scf accuracy    <       0.00001250 Ry

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

     total cpu time spent up to now is        7.2 secs

     total energy              =     -49.51752870 Ry
     estimated scf accuracy    <       0.00000850 Ry

     iteration #  6     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  7.75E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is        7.3 secs

     total energy              =     -49.51752871 Ry
     estimated scf accuracy    <       0.00000798 Ry

     iteration #  7     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  7.75E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        7.4 secs

     total energy              =     -49.51752925 Ry
     estimated scf accuracy    <       0.00000800 Ry

     iteration #  8     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  7.75E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is        7.5 secs

     total energy              =     -49.51752396 Ry
     estimated scf accuracy    <       0.00000941 Ry

     iteration #  9     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  7.75E-10,  avg # of iterations =  4.3

     total cpu time spent up to now is        7.6 secs

     total energy              =     -49.51752569 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 10     ecut=    20.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.34E-10,  avg # of iterations =  1.5

     total cpu time spent up to now is        7.7 secs

     total energy              =     -49.51752570 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 11     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.10E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        7.8 secs

     total energy              =     -49.51752569 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 12     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.10E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is        7.8 secs

     total energy              =     -49.51752567 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 13     ecut=    20.00 Ry     beta= 0.30
     RMM-DIIS diagonalization
     ethr =  2.10E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is        7.9 secs

     End of self-consistent calculation

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

   -10.8549  -7.2792  -7.2792  -5.5704  -5.5704  -4.8448  -3.7928  -2.9188
    -1.6284  -1.6037

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

   -10.6067  -8.4119  -7.0350  -5.3426  -4.8921  -4.6069  -3.9988  -3.4381
    -2.5370  -1.3726

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

   -10.1125  -9.3770  -6.5493  -5.8295  -4.8911  -4.2349  -4.1340  -3.4344
    -2.1638  -0.9140

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

   -10.3590  -8.1675  -8.1675  -6.0127  -4.3693  -3.7767  -3.7767  -2.4621
    -2.3028  -2.3028

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

    -9.8653  -9.1310  -7.6811  -6.9588  -3.8972  -3.3465  -3.1985  -2.7636
    -1.9641  -1.8366

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

    -9.3733  -8.6415  -8.6415  -7.9134  -3.4258  -2.7290  -2.7290  -2.0349
    -1.6156  -1.5509

     the Fermi energy is    -3.7514 ev

!    total energy              =     -49.51752568 Ry
     estimated scf accuracy    <          2.9E-09 Ry
     smearing contrib. (-TS)   =      -0.00014115 Ry
     internal energy E=F+TS    =     -49.51738454 Ry

     The total energy is F=E-TS. E is the sum of the following terms:
     one-electron contribution =    -145.43142475 Ry
     hartree contribution      =      73.49649498 Ry
     xc contribution           =     -39.23644252 Ry
     ewald contribution        =      61.64193145 Ry
     pot.stat. contrib. (-muN) =       0.01205630 Ry

     convergence has been achieved in  13 iterations
     Energy error            =      3.5E-05 Ry
     Gradient error          =      0.0E+00 Ry/Bohr
     FCP gradient error      =      3.0E-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       =     -49.5175256820 Ry

     File /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc2_FCP_vp05.bfgs deleted, as requested
Begin final coordinates

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


     FCP: Total Charge =    -0.043731
     FCP: Fermi Energy =    -0.275723 Ry (   -3.751403 eV)
     FCP: Target Level =    -0.275693 Ry (   -3.751000 eV)
     FCP: Force on FCP =     0.000030 Ry (    0.000403 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_bc2_FCP_vp05.save/

     init_run     :      0.53s CPU      0.55s WALL (       1 calls)
     electrons    :      6.63s CPU      6.95s WALL (       5 calls)
     update_pot   :      0.26s CPU      0.26s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.07s CPU      0.08s WALL (       1 calls)
     potinit      :      0.04s CPU      0.04s WALL (       1 calls)
     hinit0       :      0.36s CPU      0.36s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.59s CPU      4.79s WALL (      61 calls)
     sum_band     :      1.04s CPU      1.08s WALL (      61 calls)
     v_of_rho     :      0.72s CPU      0.75s WALL (      62 calls)
     newd         :      0.19s CPU      0.21s WALL (      62 calls)
     mix_rho      :      0.13s CPU      0.14s WALL (      61 calls)

     Called by c_bands:
     init_us_2    :      0.13s CPU      0.13s WALL (     738 calls)
     init_us_2:cp :      0.12s CPU      0.13s WALL (     738 calls)
     crmmdiagg    :      1.66s CPU      1.74s WALL (     234 calls)
     wfcrot       :      1.05s CPU      1.09s WALL (     240 calls)

     Called by *rmmdiagg:
     h_psi        :      3.50s CPU      3.59s WALL (    1220 calls)
     s_psi        :      0.08s CPU      0.08s WALL (    1220 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     393 calls)

     Called by h_psi:
     h_psi:calbec :      0.14s CPU      0.15s WALL (    1220 calls)
     vloc_psi     :      3.23s CPU      3.31s WALL (    1220 calls)
     add_vuspsi   :      0.09s CPU      0.09s WALL (    1220 calls)

     General routines
     calbec       :      0.19s CPU      0.19s WALL (    1586 calls)
     fft          :      0.38s CPU      0.39s WALL (     690 calls)
     ffts         :      0.02s CPU      0.02s WALL (      61 calls)
     fftw         :      3.26s CPU      3.34s WALL (   22730 calls)

     Parallel routines

     PWSCF        :      7.57s CPU      7.95s WALL


   This run was terminated on:  11:19:22   1Dec2021            

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