mirror of https://gitlab.com/QEF/q-e.git
350 lines
14 KiB
Plaintext
350 lines
14 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 28Jan2021 at 13:29:25
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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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Reading input from spinorbit-paw.in
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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) = 3
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file Pt.rel-pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 6S 6P 6P 5D renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 118 55 21 1712 556 132
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Max 119 56 22 1715 558 135
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Sum 475 223 85 6855 2229 531
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 7.4200 a.u.
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unit-cell volume = 102.1296 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 10.00
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number of Kohn-Sham states= 18
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 250.0000 Ry
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scf convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PBX PBC
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( 1 4 3 4 0 0 0)
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Non magnetic calculation with spin-orbit
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celldm(1)= 7.420000 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) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Pt read from file:
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/home/giannozz/espresso/pseudo/Pt.rel-pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: 6b9f48222010279fbcf42c08cb87f5e3
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Pseudo is Projector augmented-wave + core cor, Zval = 10.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: PSQ
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Using radial grid of 1277 points, 10 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 1
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l(6) = 1
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l(7) = 2
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l(8) = 2
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l(9) = 2
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l(10) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Pt 10.00 79.90000 Pt( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
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k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
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k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
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k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
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Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
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Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 23.43 MB
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Estimated total dynamical RAM > 93.71 MB
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Initial potential from superposition of free atoms
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starting charge 9.99982, renormalised to 10.00000
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Starting wfcs are 18 randomized atomic wfcs
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Checking if some PAW data can be deallocated...
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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= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.0
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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 = 6.92E-04, avg # of iterations = 1.5
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total cpu time spent up to now is 0.9 secs
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total energy = -753.32141117 Ry
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estimated scf accuracy < 0.07243857 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.24E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.1 secs
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total energy = -753.34083296 Ry
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estimated scf accuracy < 0.00873928 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.74E-05, avg # of iterations = 2.4
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total cpu time spent up to now is 1.3 secs
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total energy = -753.34261539 Ry
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estimated scf accuracy < 0.00013054 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.31E-06, avg # of iterations = 5.8
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total cpu time spent up to now is 1.6 secs
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total energy = -753.34266856 Ry
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estimated scf accuracy < 0.00010491 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.05E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 1.8 secs
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total energy = -753.34268971 Ry
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estimated scf accuracy < 0.00000059 Ry
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.93E-09, avg # of iterations = 5.5
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total cpu time spent up to now is 2.1 secs
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total energy = -753.34269166 Ry
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estimated scf accuracy < 0.00000018 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.75E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 2.2 secs
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total energy = -753.34269160 Ry
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estimated scf accuracy < 0.00000010 Ry
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iteration # 8 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 2.5 secs
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End of self-consistent calculation
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k =-0.1250 0.1250 0.1250 ( 289 PWs) bands (ev):
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8.1401 8.1401 13.4370 13.4370 13.6364 13.6364 14.6381 14.6381
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16.1007 16.1007 16.3139 16.3139 34.7332 34.7332 35.7043 35.7043
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39.1247 39.1248
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k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev):
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10.4942 10.4942 13.2051 13.2051 13.7530 13.7530 14.9120 14.9120
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16.0110 16.0110 17.8555 17.8555 29.8961 29.8961 34.5284 34.5284
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37.0138 37.0138
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k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev):
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10.8549 10.8549 13.2609 13.2609 14.4237 14.4237 15.2339 15.2339
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17.8352 17.8352 19.7091 19.7091 23.9483 23.9483 33.7601 33.7601
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35.7511 35.7511
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k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev):
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9.5599 9.5599 12.8977 12.8977 13.9329 13.9329 15.1170 15.1170
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15.8153 15.8153 16.8624 16.8624 33.1284 33.1284 36.0753 36.0753
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37.3768 37.3768
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k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev):
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11.1123 11.1123 12.0403 12.0403 14.2102 14.2102 15.9730 15.9730
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17.2424 17.2424 17.9648 17.9648 30.0325 30.0325 33.3909 33.3909
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34.6496 34.6496
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k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev):
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11.8130 11.8130 12.3780 12.3780 13.9487 13.9487 16.1696 16.1696
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17.8765 17.8765 23.0674 23.0674 24.8358 24.8358 28.9298 28.9298
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31.4505 31.4505
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k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev):
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11.6238 11.6238 12.9841 12.9841 13.3532 13.3532 15.4248 15.4248
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17.0669 17.0669 19.7490 19.7490 27.0024 27.0024 32.1508 32.1508
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34.6609 34.6609
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k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev):
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10.9743 10.9743 11.4369 11.4369 16.0110 16.0110 17.0922 17.0922
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18.1769 18.1769 20.5708 20.5708 26.6096 26.6096 29.4132 29.4132
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31.1021 31.1021
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k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev):
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10.3503 10.3503 13.4718 13.4718 14.5233 14.5233 15.1027 15.1027
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17.0886 17.0886 17.6467 17.6467 26.5063 26.5063 33.8773 33.8773
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38.1063 38.1063
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k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev):
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11.7945 11.7945 12.8763 12.8763 13.9741 13.9741 15.3774 15.3774
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17.2578 17.2578 21.6734 21.6734 24.9131 24.9131 30.1099 30.1099
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35.8574 35.8574
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the Fermi energy is 17.8718 ev
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! total energy = -753.34269162 Ry
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total all-electron energy = -36893.987425 Ry
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estimated scf accuracy < 1.9E-09 Ry
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smearing contrib. (-TS) = -0.00212075 Ry
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internal energy E=F+TS = -753.34057088 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 = 18.97784154 Ry
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hartree contribution = 4.09904975 Ry
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xc contribution = -31.45651399 Ry
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ewald contribution = -61.79059399 Ry
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one-center paw contrib. = -683.17035419 Ry
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convergence has been achieved in 8 iterations
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= 131.10
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0.00089117 0.00000000 -0.00000000 131.10 0.00 -0.00
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0.00000000 0.00089117 -0.00000000 0.00 131.10 -0.00
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-0.00000000 -0.00000000 0.00089117 -0.00 -0.00 131.10
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Writing output data file ./pwscf.save/
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init_run : 0.28s CPU 0.31s WALL ( 1 calls)
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electrons : 1.87s CPU 1.94s WALL ( 1 calls)
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stress : 0.07s CPU 0.07s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
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potinit : 0.09s CPU 0.10s WALL ( 1 calls)
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hinit0 : 0.11s CPU 0.13s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.79s CPU 0.84s WALL ( 9 calls)
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sum_band : 0.28s CPU 0.29s WALL ( 9 calls)
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v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls)
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newd : 0.18s CPU 0.18s WALL ( 9 calls)
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PAW_pot : 0.69s CPU 0.70s WALL ( 9 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 200 calls)
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cegterg : 0.74s CPU 0.79s WALL ( 90 calls)
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Called by *egterg:
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cdiaghg : 0.23s CPU 0.25s WALL ( 352 calls)
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h_psi : 0.45s CPU 0.48s WALL ( 372 calls)
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s_psi : 0.02s CPU 0.02s WALL ( 372 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 272 calls)
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Called by h_psi:
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h_psi:calbec : 0.02s CPU 0.02s WALL ( 372 calls)
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vloc_psi : 0.40s CPU 0.43s WALL ( 372 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 372 calls)
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General routines
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calbec : 0.03s CPU 0.03s WALL ( 472 calls)
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fft : 0.03s CPU 0.04s WALL ( 205 calls)
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ffts : 0.00s CPU 0.00s WALL ( 72 calls)
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fftw : 0.41s CPU 0.44s WALL ( 21468 calls)
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interpolate : 0.00s CPU 0.01s WALL ( 36 calls)
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Parallel routines
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PWSCF : 2.42s CPU 2.55s WALL
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This run was terminated on: 13:29:27 28Jan2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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