mirror of https://gitlab.com/QEF/q-e.git
415 lines
16 KiB
Plaintext
415 lines
16 KiB
Plaintext
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Program PWSCF v.7.0rc1 starts on 1Dec2021 at 11:19:52
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Git branch: dev-rism
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Last git commit: 0f89c8bb5a130116d85338b1454d7fb3d9957a45
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Last git commit date: Wed Dec 1 11:03:07 2021 +0900
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Last git commit subject: update Doc/release-notes
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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0 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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Message from routine iosys:
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mixing_mode=plain is ignored, 'TF' is adopted
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Message from routine iosys:
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accurate eigenvalues are required for all states: diago_full_acc=.TRUE.
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Found identity + ( -0.5000 0.0000 0.0000) symmetry
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This is a supercell, fractional translations are disabled
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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 187 187 54 8037 8037 1261
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Max 188 188 56 8044 8044 1262
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Sum 749 749 221 32157 32157 5047
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 10.8223 a.u.
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unit-cell volume = 2655.9321 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 12.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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scf convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 TF mixing
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Exchange-correlation= SLA PW PBE PBE
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( 1 4 3 4 0 0 0)
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Effective Screening Medium Method
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=================================
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Boundary Conditions: Vacuum-Slab-Metal
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total charge in unit cell = 0.0000
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grid points for fit at edges = 4
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>>>>> Grand-Canonical SCF is activated <<<<<
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Initial Total Charge = 0.000000 e
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Target Fermi Energy = -4.249000 eV
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Thr. of Fermi Energy = 0.010000 eV
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Wave-shift of Kerker = 0.400000 bohr^-1
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Wave-shift of Hartree = 1.500000 bohr^-1
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Mixing Rate of Fermi = 0.050000
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celldm(1)= 10.822273 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 2.095374 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 0.477242 )
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PseudoPot. # 1 for Al read from file:
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/Users/otani/Program/q-e/git-worktrees/dev-rism/pseudo/Al.pbe-n-van.UPF
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MD5 check sum: cbc97ad259b400557db688b98a6ada97
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 893 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
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atomic species valence mass pseudopotential
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Al 3.00 26.98154 Al( 1.00)
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8 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Al tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
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3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
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4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
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number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0300
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222
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k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.4444444
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k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.4444444
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k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.2222222
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k( 5) = ( 0.2500000 0.4166667 0.0000000), wk = 0.4444444
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k( 6) = ( 0.4166667 0.4166667 0.0000000), wk = 0.2222222
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Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
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Estimated max dynamical RAM per process > 9.36 MB
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Estimated total dynamical RAM > 37.46 MB
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Check: negative core charge= -0.000012
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Initial potential from superposition of free atoms
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starting charge 11.9901, renormalised to 12.0000
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negative rho (up, down): 1.687E-04 0.000E+00
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Starting wfcs are 16 randomized atomic wfcs
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total cpu time spent up to now is 0.4 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-05, avg # of iterations = 37.5
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negative rho (up, down): 9.812E-06 0.000E+00
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total cpu time spent up to now is 1.1 secs
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total energy = -49.53485842 Ry
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estimated scf accuracy < 0.02396870 Ry
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total charge of GC-SCF = -0.01030198 e
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the Fermi energy = -5.13551601 eV
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(error : 0.88651601 eV)
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iteration # 2 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-05, avg # of iterations = 4.0
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total cpu time spent up to now is 1.2 secs
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total energy = -49.50726815 Ry
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estimated scf accuracy < 0.01306993 Ry
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total charge of GC-SCF = -0.02956084 e
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the Fermi energy = -4.69877148 eV
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(error : 0.44977148 eV)
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iteration # 3 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-05, avg # of iterations = 9.2
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total cpu time spent up to now is 1.4 secs
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total energy = -49.51701828 Ry
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estimated scf accuracy < 0.00031122 Ry
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total charge of GC-SCF = -0.01735674 e
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the Fermi energy = -3.73917368 eV
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(error : 0.50982632 eV)
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iteration # 4 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.59E-06, avg # of iterations = 6.8
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total cpu time spent up to now is 1.5 secs
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total energy = -49.51672686 Ry
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estimated scf accuracy < 0.00014720 Ry
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total charge of GC-SCF = -0.01549378 e
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the Fermi energy = -4.14556640 eV
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(error : 0.10343360 eV)
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iteration # 5 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.23E-06, avg # of iterations = 6.3
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total cpu time spent up to now is 1.7 secs
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total energy = -49.51699174 Ry
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estimated scf accuracy < 0.00007147 Ry
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total charge of GC-SCF = -0.01297425 e
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the Fermi energy = -4.12973614 eV
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(error : 0.11926386 eV)
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iteration # 6 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 5.95E-07, avg # of iterations = 7.2
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total cpu time spent up to now is 1.8 secs
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total energy = -49.51695935 Ry
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estimated scf accuracy < 0.00003076 Ry
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total charge of GC-SCF = -0.01013080 e
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the Fermi energy = -4.09601984 eV
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(error : 0.15298016 eV)
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iteration # 7 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.56E-07, avg # of iterations = 7.5
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total cpu time spent up to now is 1.9 secs
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total energy = -49.51695575 Ry
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estimated scf accuracy < 0.00000753 Ry
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total charge of GC-SCF = -0.00935433 e
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the Fermi energy = -4.18172532 eV
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(error : 0.06727468 eV)
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iteration # 8 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 6.27E-08, avg # of iterations = 10.2
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total cpu time spent up to now is 2.0 secs
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total energy = -49.51703163 Ry
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estimated scf accuracy < 0.00000342 Ry
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total charge of GC-SCF = -0.00573385 e
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the Fermi energy = -4.19150341 eV
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(error : 0.05749659 eV)
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iteration # 9 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.85E-08, avg # of iterations = 12.0
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total cpu time spent up to now is 2.2 secs
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total energy = -49.51704441 Ry
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estimated scf accuracy < 0.00000131 Ry
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total charge of GC-SCF = -0.00440461 e
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the Fermi energy = -4.22090581 eV
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(error : 0.02809419 eV)
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iteration # 10 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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ethr = 1.10E-08, avg # of iterations = 36.0
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total cpu time spent up to now is 2.5 secs
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total energy = -49.51701477 Ry
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estimated scf accuracy < 0.00000044 Ry
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total charge of GC-SCF = -0.00206711 e
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the Fermi energy = -4.21559870 eV
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(error : 0.03340130 eV)
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iteration # 11 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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c_bands: 1 eigenvalues not converged
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ethr = 3.68E-09, avg # of iterations = 43.5
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total cpu time spent up to now is 2.9 secs
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total energy = -49.51694874 Ry
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estimated scf accuracy < 0.00000135 Ry
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total charge of GC-SCF = -0.00118318 e
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the Fermi energy = -4.23612615 eV
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(error : 0.01287385 eV)
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iteration # 12 ecut= 20.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.68E-09, avg # of iterations = 18.5
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total cpu time spent up to now is 3.1 secs
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End of self-consistent calculation
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k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
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-11.3436 -7.7681 -7.7681 -6.0597 -6.0597 -5.3037 -4.2823 -3.4095
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-2.1161 -2.0683
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-11.0955 -8.9007 -7.5239 -5.8319 -5.3813 -5.0661 -4.4881 -3.9280
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-2.9986 -1.8375
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.6012 -9.8658 -7.0382 -6.3185 -5.3805 -4.7245 -4.5936 -3.8947
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-2.6533 -1.3793
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.8477 -8.6563 -8.6563 -6.5017 -4.8287 -4.2661 -4.2661 -2.9528
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-2.7647 -2.7647
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-10.3541 -9.6198 -8.1699 -7.4478 -4.3569 -3.8361 -3.6590 -3.2536
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-2.4537 -2.2989
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.8621 -9.1303 -9.1303 -8.4023 -3.8860 -3.1900 -3.1900 -2.4966
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-2.1057 -2.1057
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the Fermi energy is -4.2427 ev
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! total energy = -49.51672304 Ry
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estimated scf accuracy < 0.00000042 Ry
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! total charge of GC-SCF = -0.00001377 e
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smearing contrib. (-TS) = -0.00022638 Ry
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internal energy E=F+TS = -49.51649667 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = -320.16096583 Ry
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hartree contribution = 160.63330636 Ry
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xc contribution = -39.22095782 Ry
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ewald contribution = 149.23211632 Ry
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pot.stat. contrib. (-muN) = 0.00000430 Ry
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convergence has been achieved in 12 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00008784
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atom 2 type 1 force = 0.00000000 0.00000000 0.00009287
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atom 3 type 1 force = 0.00000000 0.00000000 0.00009287
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atom 4 type 1 force = 0.00000000 0.00000000 0.00008848
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Total force = 0.000181 Total SCF correction = 0.002507
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SCF correction compared to forces is large: reduce conv_thr to get better values
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Writing all to output data dir /Users/otani/Program/q-e/git-worktrees/dev-rism/tempdir/Al001_bc3_GCSCF_v00.save/
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init_run : 0.38s CPU 0.39s WALL ( 1 calls)
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electrons : 2.63s CPU 2.70s WALL ( 1 calls)
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forces : 0.05s CPU 0.06s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
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potinit : 0.02s CPU 0.02s WALL ( 1 calls)
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hinit0 : 0.29s CPU 0.29s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.33s CPU 2.39s WALL ( 12 calls)
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sum_band : 0.14s CPU 0.15s WALL ( 12 calls)
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v_of_rho : 0.11s CPU 0.11s WALL ( 13 calls)
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newd : 0.03s CPU 0.03s WALL ( 13 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 12 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.02s WALL ( 156 calls)
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init_us_2:cp : 0.02s CPU 0.02s WALL ( 156 calls)
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cegterg : 2.31s CPU 2.36s WALL ( 103 calls)
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Called by *egterg:
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cdiaghg : 0.14s CPU 0.14s WALL ( 1288 calls)
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h_psi : 1.73s CPU 1.77s WALL ( 1301 calls)
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s_psi : 0.05s CPU 0.05s WALL ( 1301 calls)
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g_psi : 0.02s CPU 0.02s WALL ( 1192 calls)
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Called by h_psi:
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h_psi:calbec : 0.07s CPU 0.08s WALL ( 1301 calls)
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vloc_psi : 1.59s CPU 1.62s WALL ( 1301 calls)
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add_vuspsi : 0.06s CPU 0.06s WALL ( 1301 calls)
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General routines
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calbec : 0.08s CPU 0.08s WALL ( 1397 calls)
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fft : 0.16s CPU 0.16s WALL ( 154 calls)
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ffts : 0.00s CPU 0.00s WALL ( 12 calls)
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fftw : 1.42s CPU 1.44s WALL ( 14492 calls)
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Parallel routines
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PWSCF : 3.09s CPU 3.19s WALL
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This run was terminated on: 11:19:56 1Dec2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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