mirror of https://gitlab.com/QEF/q-e.git
354 lines
14 KiB
Plaintext
354 lines
14 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 28May2019 at 10:55:42
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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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file Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized
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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 106 53 15 2016 718 119
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Max 107 54 16 2017 719 122
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Sum 851 431 127 16133 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 = 160.0000 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/QE_GitLab_Timrov/q-e/pseudo/Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF
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MD5 check sum: 647e51ba2e523f58121758105f942527
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Pseudo is Ultrasoft + core correction, Zval = 15.0
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Generated using "atomic" code by A. Dal Corso v.6.2.2
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Using radial grid of 1283 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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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: 16133 G-vectors FFT dimensions: ( 36, 36, 36)
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Smooth grid: 5751 G-vectors FFT dimensions: ( 25, 25, 25)
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Estimated max dynamical RAM per process > 27.48 MB
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Estimated total dynamical RAM > 219.81 MB
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Check: negative core charge= -0.000001
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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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Starting wfcs are 36 randomized atomic wfcs + 2 random wfcs
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total cpu time spent up to now is 1.3 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 = 4.0
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total cpu time spent up to now is 1.7 secs
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total energy = -295.44200075 Ry
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Harris-Foulkes estimate = -297.29705066 Ry
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estimated scf accuracy < 2.43257564 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 = 8.11E-03, 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 = -295.95320719 Ry
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Harris-Foulkes estimate = -296.05761675 Ry
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estimated scf accuracy < 0.16515870 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 = 5.51E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 2.3 secs
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total energy = -295.97913192 Ry
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Harris-Foulkes estimate = -295.98246063 Ry
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estimated scf accuracy < 0.00701031 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 = 2.34E-05, avg # of iterations = 3.2
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total cpu time spent up to now is 2.6 secs
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total energy = -295.97978776 Ry
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Harris-Foulkes estimate = -295.97998487 Ry
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estimated scf accuracy < 0.00036104 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 = 1.20E-06, avg # of iterations = 2.9
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total cpu time spent up to now is 2.9 secs
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total energy = -295.97986619 Ry
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Harris-Foulkes estimate = -295.97987172 Ry
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estimated scf accuracy < 0.00001770 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 = 5.90E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 3.2 secs
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total energy = -295.97986852 Ry
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Harris-Foulkes estimate = -295.97986882 Ry
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estimated scf accuracy < 0.00000054 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 = 1.80E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 3.5 secs
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total energy = -295.97986867 Ry
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Harris-Foulkes estimate = -295.97986869 Ry
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estimated scf accuracy < 0.00000005 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 = 1.54E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 3.8 secs
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total energy = -295.97986868 Ry
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Harris-Foulkes estimate = -295.97986868 Ry
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estimated scf accuracy < 1.8E-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 = 6.06E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 4.2 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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-10.9959 -10.9959 -9.9246 -9.9246 -9.9209 -9.9209 -9.3283 -9.3283
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-8.8044 -8.8044 -8.0384 -8.0384 -7.9529 -7.9529 -7.3291 -7.3291
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-7.2886 -7.2886 -6.8733 -6.8733 -4.8031 -4.8031 1.0057 1.0057
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6.0359 6.0359 8.0000 8.0000 9.3094 9.3094 9.6673 9.6673
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11.9135 11.9135 12.9577 12.9577 14.7019 14.7019
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k = 0.5157 0.2977-0.2011 ( 724 PWs) bands (ev):
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-10.8715 -10.8715 -10.5218 -10.5218 -10.4586 -10.4586 -10.1760 -10.1760
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-8.6731 -8.6731 -8.4339 -8.4339 -8.4224 -8.4224 -8.0287 -8.0287
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-7.8776 -7.8776 -7.6824 -7.6824 -3.0272 -3.0272 -1.9872 -1.9872
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6.2304 6.2304 7.1136 7.1136 8.7547 8.7547 9.0081 9.0081
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12.0897 12.0897 12.2552 12.2552 16.6493 16.6493
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k = 0.5157-0.2977-0.4023 ( 716 PWs) bands (ev):
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-10.6043 -10.6043 -10.4877 -10.4877 -10.0033 -10.0033 -9.9312 -9.9312
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-8.4462 -8.4462 -8.3418 -8.3418 -7.8567 -7.8567 -7.7232 -7.7232
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-7.6282 -7.6282 -7.5411 -7.5411 -2.9578 -2.9578 -1.4898 -1.4898
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5.0152 5.0152 5.2261 5.2261 7.4948 7.4948 10.4388 10.4388
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14.4325 14.4325 15.3745 15.3745 16.3629 16.3629
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k = 0.0000 0.0000-0.6034 ( 718 PWs) bands (ev):
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-10.4136 -10.4136 -10.3201 -10.3201 -10.2156 -10.2156 -10.0317 -10.0317
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-8.4130 -8.4130 -8.3046 -8.3046 -7.9460 -7.9460 -7.7622 -7.7622
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-7.5255 -7.5255 -7.5141 -7.5141 -3.1400 -3.1400 -2.0710 -2.0710
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6.4781 6.4781 7.3125 7.3125 9.1272 9.1272 9.2143 9.2143
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12.2490 12.2490 12.3995 12.3995 16.5934 16.5934
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k =-0.5157 0.2977-0.2011 ( 724 PWs) bands (ev):
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-10.7677 -10.7677 -10.7289 -10.7289 -10.3167 -10.3167 -10.2723 -10.2723
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-8.6274 -8.6274 -8.5802 -8.5802 -8.2478 -8.2478 -8.0861 -8.0861
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-7.8040 -7.8040 -7.7140 -7.7140 -3.2915 -3.2915 -1.5945 -1.5945
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6.0923 6.0923 7.0630 7.0630 8.6548 8.6548 9.1702 9.1702
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11.8731 11.8731 12.3492 12.3492 16.4508 16.4508
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k = 0.0000-0.5955-0.2011 ( 724 PWs) bands (ev):
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-10.7551 -10.7551 -10.6574 -10.6574 -10.5279 -10.5279 -10.1863 -10.1863
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-8.6801 -8.6801 -8.4720 -8.4720 -8.3337 -8.3337 -7.9462 -7.9462
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-7.9323 -7.9323 -7.6108 -7.6108 -4.1367 -4.1367 0.0283 0.0283
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6.1791 6.1791 6.2767 6.2767 8.1252 8.1252 9.9538 9.9538
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11.0107 11.0107 11.1314 11.1314 15.8861 15.8861
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k = 0.0000 0.5955-0.4023 ( 716 PWs) bands (ev):
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-11.0168 -11.0168 -10.1525 -10.1525 -10.1138 -10.1138 -9.6824 -9.6824
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-8.6627 -8.6627 -8.1559 -8.1559 -8.0811 -8.0811 -7.7518 -7.7518
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-7.6386 -7.6386 -7.2920 -7.2920 -2.9795 -2.9795 -1.5060 -1.5060
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5.0690 5.0690 5.4469 5.4469 7.2764 7.2764 10.4984 10.4984
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14.2023 14.2023 15.2254 15.2254 16.1705 16.1705
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k =-0.5157-0.2977-0.4023 ( 716 PWs) bands (ev):
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-10.8723 -10.8723 -10.2828 -10.2828 -10.2405 -10.2405 -9.6647 -9.6647
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-8.5995 -8.5995 -8.1478 -8.1478 -8.0807 -8.0807 -7.7626 -7.7626
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-7.6095 -7.6095 -7.3098 -7.3098 -3.1822 -3.1822 -1.1129 -1.1129
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4.8582 4.8582 5.1283 5.1283 7.6587 7.6587 10.2271 10.2271
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14.6813 14.6813 15.1822 15.1822 16.5699 16.5699
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the Fermi energy is 9.1404 ev
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! total energy = -295.97986868 Ry
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Harris-Foulkes estimate = -295.97986868 Ry
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estimated scf accuracy < 2.8E-11 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -101.23533940 Ry
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hartree contribution = 68.62377907 Ry
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xc contribution = -61.78800184 Ry
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ewald contribution = -201.57852062 Ry
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smearing contrib. (-TS) = -0.00178588 Ry
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convergence has been achieved in 9 iterations
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Writing output data file Bi.save/
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init_run : 0.22s CPU 0.26s WALL ( 1 calls)
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electrons : 2.83s CPU 2.90s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.05s CPU 0.09s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.10s CPU 0.11s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.85s CPU 1.91s WALL ( 9 calls)
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sum_band : 0.58s CPU 0.60s WALL ( 9 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 10 calls)
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newd : 0.41s CPU 0.41s WALL ( 10 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 : 0.02s CPU 0.01s WALL ( 152 calls)
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cegterg : 1.73s CPU 1.78s WALL ( 72 calls)
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Called by sum_band:
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sum_band:bec : 0.11s CPU 0.13s WALL ( 72 calls)
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addusdens : 0.24s CPU 0.24s WALL ( 9 calls)
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Called by *egterg:
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h_psi : 1.07s CPU 1.10s WALL ( 257 calls)
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s_psi : 0.07s CPU 0.09s WALL ( 257 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 177 calls)
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cdiaghg : 0.51s CPU 0.53s WALL ( 249 calls)
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Called by h_psi:
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h_psi:pot : 1.06s CPU 1.10s WALL ( 257 calls)
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h_psi:calbec : 0.04s CPU 0.03s WALL ( 257 calls)
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vloc_psi : 0.94s CPU 0.97s WALL ( 257 calls)
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add_vuspsi : 0.08s CPU 0.10s WALL ( 257 calls)
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General routines
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calbec : 0.06s CPU 0.04s WALL ( 329 calls)
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fft : 0.01s CPU 0.02s WALL ( 139 calls)
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ffts : 0.00s CPU 0.00s WALL ( 76 calls)
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fftw : 0.96s CPU 0.97s WALL ( 35816 calls)
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interpolate : 0.00s CPU 0.01s WALL ( 40 calls)
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Parallel routines
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fft_scatt_xy : 0.16s CPU 0.14s WALL ( 36031 calls)
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fft_scatt_yz : 0.33s CPU 0.36s WALL ( 36031 calls)
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PWSCF : 4.02s CPU 4.19s WALL
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This run was terminated on: 10:55:46 28May2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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