mirror of https://gitlab.com/QEF/q-e.git
341 lines
13 KiB
Plaintext
341 lines
13 KiB
Plaintext
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Program PWSCF v.7.0rc1 starts on 1Dec2021 at 11:19: 7
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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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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 = 11.98
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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 plain 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 = 0.0200
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grid points for fit at edges = 4
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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 11.9800
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negative rho (up, down): 1.684E-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 0.6 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-02, avg # of iterations = 1.8
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.88E-04, avg # of iterations = 11.8
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negative rho (up, down): 8.288E-05 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -49.51387580 Ry
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estimated scf accuracy < 0.07231012 Ry
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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 = 6.04E-04, avg # of iterations = 1.2
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negative rho (up, down): 2.424E-06 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -49.50448816 Ry
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estimated scf accuracy < 0.02652456 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 2.21E-04, avg # of iterations = 3.4
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negative rho (up, down): 3.377E-06 0.000E+00
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total cpu time spent up to now is 1.6 secs
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total energy = -49.50952737 Ry
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estimated scf accuracy < 0.00164828 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.38E-05, avg # of iterations = 3.8
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negative rho (up, down): 3.595E-07 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -49.50932135 Ry
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estimated scf accuracy < 0.00213132 Ry
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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 = 1.38E-05, avg # of iterations = 2.8
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negative rho (up, down): 2.941E-07 0.000E+00
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total cpu time spent up to now is 2.0 secs
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total energy = -49.50985162 Ry
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estimated scf accuracy < 0.00122285 Ry
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iteration # 6 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.02E-05, avg # of iterations = 2.8
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total cpu time spent up to now is 2.2 secs
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total energy = -49.51006177 Ry
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estimated scf accuracy < 0.00021103 Ry
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iteration # 7 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.76E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 2.4 secs
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total energy = -49.51012171 Ry
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estimated scf accuracy < 0.00001739 Ry
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iteration # 8 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 1.45E-07, avg # of iterations = 2.6
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total cpu time spent up to now is 2.5 secs
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total energy = -49.51011896 Ry
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estimated scf accuracy < 0.00000876 Ry
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iteration # 9 ecut= 20.00 Ry beta= 0.30
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RMM-DIIS diagonalization
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ethr = 7.31E-08, avg # of iterations = 2.9
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total cpu time spent up to now is 2.7 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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-11.8104 -8.2350 -8.2350 -6.5267 -6.5267 -5.7570 -4.7495 -3.8771
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-2.5825 -2.5241
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-11.5623 -9.3676 -7.9908 -6.2990 -5.8483 -5.5195 -4.9552 -4.3954
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-3.4531 -2.2934
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-11.0681 -10.3326 -7.5051 -6.7855 -5.8476 -5.1917 -5.0471 -4.3486
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-3.1204 -1.8354
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-11.3145 -9.1232 -9.1232 -6.9687 -5.2822 -4.7332 -4.7332 -3.4205
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-3.2193 -3.2192
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-10.8209 -10.0866 -8.6368 -7.9147 -4.8106 -4.3033 -4.1130 -3.7210
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-2.9209 -2.7537
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-10.3289 -9.5972 -9.5971 -8.8692 -4.3398 -3.6442 -3.6442 -2.9509
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-2.5731 -2.5094
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the Fermi energy is -4.7107 ev
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! total energy = -49.51012029 Ry
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estimated scf accuracy < 0.00000017 Ry
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smearing contrib. (-TS) = -0.00028597 Ry
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internal energy E=F+TS = -49.50983432 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 = -319.77099856 Ry
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hartree contribution = 160.24282238 Ry
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xc contribution = -39.21377446 Ry
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ewald contribution = 149.23211632 Ry
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convergence has been achieved in 9 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 -0.00000123
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00000236
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atom 3 type 1 force = 0.00000000 0.00000000 -0.00000236
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atom 4 type 1 force = 0.00000000 0.00000000 -0.00000064
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Total force = 0.000004 Total SCF correction = 0.000207
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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_p002.save/
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init_run : 0.50s CPU 0.53s WALL ( 1 calls)
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electrons : 1.99s CPU 2.15s WALL ( 1 calls)
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forces : 0.09s CPU 0.09s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
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potinit : 0.04s CPU 0.04s WALL ( 1 calls)
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hinit0 : 0.35s CPU 0.36s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.50s CPU 1.61s WALL ( 10 calls)
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sum_band : 0.26s CPU 0.28s WALL ( 10 calls)
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v_of_rho : 0.17s CPU 0.19s WALL ( 10 calls)
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newd : 0.05s CPU 0.05s WALL ( 10 calls)
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mix_rho : 0.02s CPU 0.03s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.04s CPU 0.04s WALL ( 132 calls)
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init_us_2:cp : 0.04s CPU 0.04s WALL ( 132 calls)
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crmmdiagg : 0.47s CPU 0.51s WALL ( 36 calls)
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wfcrot : 0.29s CPU 0.31s WALL ( 42 calls)
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Called by *rmmdiagg:
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h_psi : 1.13s CPU 1.20s WALL ( 254 calls)
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s_psi : 0.03s CPU 0.03s WALL ( 254 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 106 calls)
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Called by h_psi:
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h_psi:calbec : 0.06s CPU 0.06s WALL ( 254 calls)
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vloc_psi : 1.02s CPU 1.08s WALL ( 254 calls)
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add_vuspsi : 0.03s CPU 0.03s WALL ( 254 calls)
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General routines
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calbec : 0.08s CPU 0.09s WALL ( 338 calls)
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fft : 0.21s CPU 0.22s WALL ( 122 calls)
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ffts : 0.00s CPU 0.00s WALL ( 10 calls)
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fftw : 0.94s CPU 1.00s WALL ( 4708 calls)
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Parallel routines
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PWSCF : 2.62s CPU 2.84s WALL
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This run was terminated on: 11:19:10 1Dec2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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