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: 4
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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 = 12.02
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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 12.0200
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negative rho (up, down): 1.689E-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 0.5 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 = 1.77E-04, avg # of iterations = 12.0
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negative rho (up, down): 7.975E-05 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -49.52601265 Ry
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estimated scf accuracy < 0.06657560 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 = 5.54E-04, avg # of iterations = 1.0
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negative rho (up, down): 2.018E-06 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -49.51743845 Ry
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estimated scf accuracy < 0.02477148 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 = 2.06E-04, avg # of iterations = 3.4
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negative rho (up, down): 3.023E-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 = -49.52201985 Ry
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estimated scf accuracy < 0.00162894 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 = 1.36E-05, avg # of iterations = 3.9
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negative rho (up, down): 2.412E-07 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -49.52162274 Ry
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estimated scf accuracy < 0.00266552 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 = 1.36E-05, avg # of iterations = 3.0
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negative rho (up, down): 3.198E-07 0.000E+00
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total cpu time spent up to now is 1.6 secs
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total energy = -49.52238536 Ry
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estimated scf accuracy < 0.00137337 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 = 1.14E-05, avg # of iterations = 2.9
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total cpu time spent up to now is 1.8 secs
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total energy = -49.52261077 Ry
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estimated scf accuracy < 0.00022462 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 = 1.87E-06, avg # of iterations = 3.1
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total cpu time spent up to now is 2.0 secs
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total energy = -49.52266035 Ry
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estimated scf accuracy < 0.00001594 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 = 1.33E-07, avg # of iterations = 2.6
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total cpu time spent up to now is 2.2 secs
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total energy = -49.52265548 Ry
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estimated scf accuracy < 0.00000730 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 = 6.07E-08, avg # of iterations = 2.7
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total cpu time spent up to now is 2.3 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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-10.8975 -7.3219 -7.3219 -5.6134 -5.6134 -4.8709 -3.8359 -2.9625
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-1.6704 -1.6329
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k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
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-10.6494 -8.4546 -7.0778 -5.3856 -4.9350 -4.6331 -4.0418 -3.4814
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-2.5645 -1.4019
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k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
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-10.1551 -9.4197 -6.5921 -5.8723 -4.9341 -4.2781 -4.1604 -3.4612
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-2.2069 -0.9435
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k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
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-10.4016 -8.2102 -8.2102 -6.0555 -4.3956 -3.8197 -3.8197 -2.5058
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-2.3305 -2.3305
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k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
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-9.9080 -9.1737 -7.7238 -7.0016 -3.9237 -3.3896 -3.2254 -2.8070
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-2.0072 -1.8645
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k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
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-9.4160 -8.6842 -8.6842 -7.9561 -3.4525 -2.7562 -2.7562 -2.0623
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-1.6590 -1.5946
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the Fermi energy is -3.7953 ev
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! total energy = -49.52265793 Ry
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estimated scf accuracy < 0.00000016 Ry
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smearing contrib. (-TS) = -0.00017946 Ry
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internal energy E=F+TS = -49.52247847 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 = -320.57656924 Ry
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hartree contribution = 161.05011269 Ry
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xc contribution = -39.22813824 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 0.00001506
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atom 2 type 1 force = 0.00000000 0.00000000 0.00001637
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atom 3 type 1 force = 0.00000000 0.00000000 0.00001637
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atom 4 type 1 force = 0.00000000 0.00000000 0.00001553
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Total force = 0.000032 Total SCF correction = 0.000077
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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_m002.save/
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init_run : 0.41s CPU 0.42s WALL ( 1 calls)
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electrons : 1.71s CPU 1.86s WALL ( 1 calls)
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forces : 0.07s CPU 0.07s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
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potinit : 0.02s CPU 0.02s WALL ( 1 calls)
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hinit0 : 0.30s CPU 0.31s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.27s CPU 1.37s WALL ( 10 calls)
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sum_band : 0.22s CPU 0.23s WALL ( 10 calls)
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v_of_rho : 0.16s CPU 0.17s WALL ( 10 calls)
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newd : 0.04s CPU 0.05s WALL ( 10 calls)
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mix_rho : 0.03s CPU 0.04s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.03s CPU 0.03s WALL ( 132 calls)
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init_us_2:cp : 0.03s CPU 0.03s WALL ( 132 calls)
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crmmdiagg : 0.48s CPU 0.52s WALL ( 36 calls)
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wfcrot : 0.26s CPU 0.28s WALL ( 42 calls)
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Called by *rmmdiagg:
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h_psi : 0.91s CPU 0.97s WALL ( 257 calls)
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s_psi : 0.02s CPU 0.02s WALL ( 257 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 107 calls)
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Called by h_psi:
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h_psi:calbec : 0.05s CPU 0.05s WALL ( 257 calls)
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vloc_psi : 0.82s CPU 0.87s WALL ( 257 calls)
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add_vuspsi : 0.03s CPU 0.03s WALL ( 257 calls)
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General routines
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calbec : 0.06s CPU 0.07s WALL ( 341 calls)
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fft : 0.18s CPU 0.19s WALL ( 122 calls)
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ffts : 0.00s CPU 0.00s WALL ( 10 calls)
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fftw : 0.76s CPU 0.81s WALL ( 4788 calls)
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Parallel routines
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PWSCF : 2.23s CPU 2.42s WALL
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This run was terminated on: 11:19: 6 1Dec2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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