mirror of https://gitlab.com/QEF/q-e.git
352 lines
14 KiB
Plaintext
352 lines
14 KiB
Plaintext
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Program PWSCF v.6.3 starts on 7Sep2018 at 11: 6:35
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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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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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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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) = 3
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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 53 53 15 718 718 119
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Max 54 54 16 719 719 122
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Sum 431 431 127 5751 5751 965
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bravais-lattice index = 5
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lattice parameter (alat) = 8.8800 a.u.
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unit-cell volume = 472.3570 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 30.00
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number of Kohn-Sham states= 38
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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convergence threshold = 1.0E-10
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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 = LDA ( 1 1 0 0 0 0)
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Non magnetic calculation with spin-orbit
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celldm(1)= 8.880000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.530000 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) = ( 0.484768 -0.279881 0.828654 )
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a(2) = ( 0.000000 0.559762 0.828654 )
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a(3) = ( -0.484768 -0.279881 0.828654 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.031421 -0.595491 0.402259 )
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b(2) = ( 0.000000 1.190983 0.402259 )
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b(3) = ( -1.031421 -0.595491 0.402259 )
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PseudoPot. # 1 for Bi read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Bi.rel-pz-d-mt.UPF
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MD5 check sum: db638815d520b6a6d574531626be9517
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Pseudo is Norm-conserving, Zval = 15.0
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Generated using "atomic" code by A. Dal Corso v.5.1.1 svn rev. 11302
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Using radial grid of 1283 points, 4 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 1
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l(4) = 1
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atomic species valence mass pseudopotential
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Bi 15.00 208.98038 Bi( 1.00)
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2 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 Bi tau( 1) = ( 0.2355889 0.2355889 0.2355889 )
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2 Bi tau( 2) = ( -0.2355889 -0.2355889 -0.2355889 )
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number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.5157106 0.2977457 -0.2011295), wk = 0.1250000
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k( 3) = ( 0.5157106 -0.2977457 -0.4022590), wk = 0.1250000
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k( 4) = ( 0.0000000 0.0000000 -0.6033885), wk = 0.1250000
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k( 5) = ( -0.5157106 0.2977457 -0.2011295), wk = 0.1250000
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k( 6) = ( 0.0000000 -0.5954913 -0.2011295), wk = 0.1250000
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k( 7) = ( 0.0000000 0.5954913 -0.4022590), wk = 0.1250000
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k( 8) = ( -0.5157106 -0.2977457 -0.4022590), wk = 0.1250000
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Dense grid: 5751 G-vectors FFT dimensions: ( 25, 25, 25)
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Estimated max dynamical RAM per process > 4.79 MB
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Estimated total dynamical RAM > 38.33 MB
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Initial potential from superposition of free atoms
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starting charge 29.99866, renormalised to 30.00000
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negative rho (up, down): 8.792E-03 0.000E+00
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Starting wfcs are 36 randomized atomic wfcs + 2 random wfcs
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total cpu time spent up to now is 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.2
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negative rho (up, down): 2.521E-03 0.000E+00
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total cpu time spent up to now is 0.6 secs
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total energy = -263.72341540 Ry
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Harris-Foulkes estimate = -266.34103820 Ry
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estimated scf accuracy < 3.67849762 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 7.757E-04 0.000E+00
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total cpu time spent up to now is 0.7 secs
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total energy = -264.44549593 Ry
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Harris-Foulkes estimate = -264.62826241 Ry
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estimated scf accuracy < 0.31884418 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.06E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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total energy = -264.49280259 Ry
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Harris-Foulkes estimate = -264.49919325 Ry
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estimated scf accuracy < 0.01588327 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.29E-05, avg # of iterations = 2.4
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total cpu time spent up to now is 1.1 secs
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total energy = -264.49387287 Ry
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Harris-Foulkes estimate = -264.49534103 Ry
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estimated scf accuracy < 0.00258940 Ry
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iteration # 5 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.63E-06, avg # of iterations = 2.2
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total cpu time spent up to now is 1.3 secs
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total energy = -264.49447719 Ry
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Harris-Foulkes estimate = -264.49450808 Ry
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estimated scf accuracy < 0.00008400 Ry
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iteration # 6 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.80E-07, avg # of iterations = 2.6
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total cpu time spent up to now is 1.5 secs
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total energy = -264.49448991 Ry
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Harris-Foulkes estimate = -264.49449096 Ry
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estimated scf accuracy < 0.00000187 Ry
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iteration # 7 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.22E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 1.7 secs
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total energy = -264.49449024 Ry
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Harris-Foulkes estimate = -264.49449045 Ry
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estimated scf accuracy < 0.00000039 Ry
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iteration # 8 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.29E-09, 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 = -264.49449031 Ry
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Harris-Foulkes estimate = -264.49449031 Ry
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estimated scf accuracy < 3.5E-09 Ry
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iteration # 9 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.17E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 2.0 secs
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total energy = -264.49449031 Ry
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Harris-Foulkes estimate = -264.49449031 Ry
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estimated scf accuracy < 4.5E-10 Ry
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iteration # 10 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.51E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 2.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 713 PWs) bands (ev):
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-8.1583 -8.1583 -7.5771 -7.5771 -7.4235 -7.4235 -7.1491 -7.1491
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-7.0465 -7.0465 -6.6763 -6.6763 -6.6327 -6.6327 -6.1092 -6.1092
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-6.0269 -6.0269 -5.7512 -5.7512 -4.3863 -4.3863 1.3490 1.3490
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6.2832 6.2832 8.6806 8.6806 9.5206 9.5206 10.2333 10.2333
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12.4698 12.4698 13.6345 13.6345 14.9016 14.9016
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k = 0.5157 0.2977-0.2011 ( 724 PWs) bands (ev):
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-8.0396 -8.0396 -7.7846 -7.7846 -7.7222 -7.7222 -7.5976 -7.5976
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-7.2773 -7.2773 -7.1210 -7.1210 -7.0824 -7.0824 -6.6623 -6.6623
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-6.6080 -6.6080 -6.4170 -6.4170 -2.5734 -2.5734 -1.5604 -1.5604
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6.5963 6.5963 7.3887 7.3887 9.2790 9.2790 9.5222 9.5222
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12.5383 12.5383 12.7937 12.7937 17.1491 17.1491
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k = 0.5157-0.2977-0.4023 ( 716 PWs) bands (ev):
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-7.9235 -7.9235 -7.8822 -7.8822 -7.3928 -7.3928 -7.3387 -7.3387
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-7.0106 -7.0106 -6.9278 -6.9278 -6.5569 -6.5569 -6.5322 -6.5322
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-6.4040 -6.4040 -6.3260 -6.3260 -2.4828 -2.4828 -1.0476 -1.0476
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5.4055 5.4055 5.5879 5.5879 8.0378 8.0378 10.9118 10.9118
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14.7534 14.7534 15.5782 15.5782 16.7991 16.7991
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k = 0.0000 0.0000-0.6034 ( 718 PWs) bands (ev):
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-7.7423 -7.7423 -7.7419 -7.7419 -7.5316 -7.5316 -7.4320 -7.4320
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-7.0764 -7.0764 -7.0041 -7.0041 -6.6123 -6.6123 -6.4518 -6.4518
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-6.3628 -6.3628 -6.3084 -6.3084 -2.7096 -2.7096 -1.6423 -1.6423
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6.8292 6.8292 7.5826 7.5826 9.6237 9.6237 9.7355 9.7355
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12.6868 12.6868 12.9279 12.9279 17.0855 17.0856
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k =-0.5157 0.2977-0.2011 ( 724 PWs) bands (ev):
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-7.9586 -7.9586 -7.9396 -7.9396 -7.7115 -7.7115 -7.6412 -7.6412
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-7.2614 -7.2614 -7.1797 -7.1797 -6.8464 -6.8464 -6.8055 -6.8055
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-6.5130 -6.5130 -6.4898 -6.4898 -2.8310 -2.8310 -1.1663 -1.1663
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6.4732 6.4732 7.3398 7.3398 9.1825 9.1825 9.6747 9.6747
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12.3369 12.3369 12.8984 12.8984 16.9498 16.9498
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k = 0.0000-0.5955-0.2011 ( 724 PWs) bands (ev):
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-8.0350 -8.0350 -7.9319 -7.9319 -7.8336 -7.8336 -7.5789 -7.5789
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-7.3332 -7.3332 -7.0008 -7.0008 -6.9907 -6.9907 -6.6372 -6.6372
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-6.5650 -6.5650 -6.3679 -6.3679 -3.7086 -3.7086 0.4008 0.4008
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6.5314 6.5314 6.5761 6.5761 8.8537 8.8537 10.3638 10.3638
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11.5071 11.5071 11.7888 11.7888 16.2708 16.2708
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k = 0.0000 0.5955-0.4023 ( 716 PWs) bands (ev):
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-8.2458 -8.2458 -7.5341 -7.5341 -7.4582 -7.4582 -7.2371 -7.2371
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-7.1799 -7.1799 -6.8332 -6.8332 -6.7888 -6.7888 -6.5585 -6.5585
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-6.3933 -6.3933 -6.0804 -6.0804 -2.4984 -2.4984 -1.0625 -1.0625
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5.4556 5.4556 5.7854 5.7854 7.8446 7.8446 10.9579 10.9579
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14.5343 14.5343 15.4421 15.4421 16.6287 16.6287
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k =-0.5157-0.2977-0.4023 ( 716 PWs) bands (ev):
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-8.1750 -8.1750 -7.6555 -7.6555 -7.6107 -7.6107 -7.1712 -7.1712
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-7.1329 -7.1329 -6.8288 -6.8288 -6.7420 -6.7420 -6.4642 -6.4642
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-6.3650 -6.3650 -6.1592 -6.1592 -2.7102 -2.7102 -0.6716 -0.6716
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5.2492 5.2492 5.5050 5.5050 8.1929 8.1929 10.7120 10.7120
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14.9997 14.9997 15.4027 15.4027 16.9925 16.9925
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the Fermi energy is 9.5920 ev
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! total energy = -264.49449031 Ry
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Harris-Foulkes estimate = -264.49449031 Ry
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estimated scf accuracy < 1.1E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -96.57821062 Ry
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hartree contribution = 64.81689206 Ry
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xc contribution = -31.15273795 Ry
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ewald contribution = -201.57852062 Ry
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smearing contrib. (-TS) = -0.00191318 Ry
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convergence has been achieved in 10 iterations
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Writing output data file Bi.save/
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init_run : 0.07s CPU 0.08s WALL ( 1 calls)
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electrons : 1.92s CPU 1.96s 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 : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.72s CPU 1.75s WALL ( 10 calls)
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sum_band : 0.19s CPU 0.20s WALL ( 10 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 11 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.01s WALL ( 168 calls)
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cegterg : 1.67s CPU 1.71s WALL ( 80 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 1.03s CPU 1.06s WALL ( 276 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 188 calls)
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cdiaghg : 0.53s CPU 0.54s WALL ( 268 calls)
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Called by h_psi:
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h_psi:pot : 1.03s CPU 1.05s WALL ( 276 calls)
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h_psi:calbec : 0.03s CPU 0.02s WALL ( 276 calls)
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vloc_psi : 0.97s CPU 1.00s WALL ( 276 calls)
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add_vuspsi : 0.03s CPU 0.03s WALL ( 276 calls)
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General routines
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calbec : 0.03s CPU 0.02s WALL ( 276 calls)
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fft : 0.00s CPU 0.00s WALL ( 62 calls)
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ffts : 0.00s CPU 0.00s WALL ( 40 calls)
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fftw : 1.03s CPU 1.05s WALL ( 40064 calls)
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Parallel routines
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fft_scatt_xy : 0.15s CPU 0.15s WALL ( 40166 calls)
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fft_scatt_yz : 0.39s CPU 0.40s WALL ( 40166 calls)
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PWSCF : 2.15s CPU 2.22s WALL
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This run was terminated on: 11: 6:38 7Sep2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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