mirror of https://gitlab.com/QEF/q-e.git
329 lines
13 KiB
Plaintext
329 lines
13 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:58: 9
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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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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 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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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 Au.rel-pz-kjpaw.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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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 408 141 45 7592 1570 304
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Max 409 142 46 7593 1573 305
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Sum 817 283 91 15185 3143 609
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bravais-lattice index = 2
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lattice parameter (alat) = 7.6660 a.u.
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unit-cell volume = 112.6280 (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 = 11.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 35.0000 Ry
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charge density cutoff = 400.0000 Ry
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convergence threshold = 1.0E-09
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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 PZ NOGX NOGC ( 1 1 0 0 0 0)
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Non magnetic calculation with spin-orbit
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celldm(1)= 7.666000 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 Au read from file:
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/home/pietro/espresso-svn/pseudo/Au.rel-pz-kjpaw.UPF
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MD5 check sum: b956ecb87c50568e3ccd6514a7847638
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Pseudo is Projector augmented-wave + core cor, Zval = 11.0
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Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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Shape of augmentation charge: PSQ
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Using radial grid of 1279 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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Au 11.00 196.96655 Au( 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 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0400
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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: 15185 G-vectors FFT dimensions: ( 36, 36, 36)
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Smooth grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 16.82MB
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Estimated total allocated dynamical RAM > 33.64MB
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Initial potential from superposition of free atoms
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starting charge 10.99992, renormalised to 11.00000
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Starting wfc are 18 randomized atomic wfcs + 2 random wfc
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Checking if some PAW data can be deallocated...
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total cpu time spent up to now is 1.9 secs
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per-process dynamical memory: 30.2 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 35.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.6
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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 = 6.44E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 2.9 secs
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total energy = -760.27287656 Ry
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Harris-Foulkes estimate = -760.32338237 Ry
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estimated scf accuracy < 0.07103789 Ry
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iteration # 2 ecut= 35.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.46E-04, 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 = -760.29321819 Ry
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Harris-Foulkes estimate = -760.30904412 Ry
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estimated scf accuracy < 0.02551731 Ry
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iteration # 3 ecut= 35.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.32E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 4.1 secs
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total energy = -760.29915117 Ry
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Harris-Foulkes estimate = -760.29919066 Ry
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estimated scf accuracy < 0.00009799 Ry
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iteration # 4 ecut= 35.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.91E-07, avg # of iterations = 2.7
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total cpu time spent up to now is 4.6 secs
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total energy = -760.29916330 Ry
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Harris-Foulkes estimate = -760.29916353 Ry
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estimated scf accuracy < 0.00000065 Ry
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iteration # 5 ecut= 35.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.90E-09, avg # of iterations = 1.9
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total cpu time spent up to now is 5.2 secs
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total energy = -760.29916339 Ry
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Harris-Foulkes estimate = -760.29916340 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 6 ecut= 35.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.97E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 5.7 secs
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End of self-consistent calculation
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k =-0.1250 0.1250 0.1250 ( 381 PWs) bands (ev):
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6.4059 6.4059 10.6187 10.6187 10.7031 10.7031 11.9303 11.9303
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12.9448 12.9448 13.1525 13.1525 31.9168 31.9168 32.8942 32.8942
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35.5684 35.5684 36.5511 36.5511
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k =-0.3750 0.3750-0.1250 ( 393 PWs) bands (ev):
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8.5017 8.5017 10.5449 10.5449 10.9388 10.9388 12.1351 12.1351
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12.8948 12.8948 14.3167 14.3167 25.8414 25.8414 30.6829 30.6829
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33.8623 33.8623 37.4665 37.4665
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k = 0.3750-0.3750 0.6250 ( 391 PWs) bands (ev):
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8.7846 8.7846 10.5047 10.5047 11.7104 11.7104 12.5183 12.5183
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14.1803 14.1803 16.3346 16.3346 19.7648 19.7648 30.7322 30.7322
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32.1091 32.1091 33.2166 33.2166
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k = 0.1250-0.1250 0.3750 ( 384 PWs) bands (ev):
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7.6797 7.6797 10.2998 10.2998 10.9455 10.9455 12.2842 12.2842
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12.7587 12.7587 13.5527 13.5527 29.2211 29.2211 33.0608 33.0608
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33.3974 33.3974 35.8535 35.8535
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k =-0.1250 0.6250 0.1250 ( 397 PWs) bands (ev):
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9.0425 9.0425 9.7098 9.7098 11.4241 11.4241 12.8676 12.8676
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13.7579 13.7579 14.5191 14.5191 26.0540 26.0540 29.3962 29.3962
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30.6285 30.6285 33.8508 33.8508
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k = 0.6250-0.1250 0.8750 ( 393 PWs) bands (ev):
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9.5586 9.5586 9.9929 9.9929 11.3444 11.3444 13.0212 13.0212
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14.2359 14.2359 19.1940 19.1940 21.1699 21.1699 24.8279 24.8279
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27.4701 27.4701 36.3244 36.3244
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k = 0.3750 0.1250 0.6250 ( 397 PWs) bands (ev):
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9.4136 9.4136 10.3777 10.3777 10.8912 10.8912 12.4860 12.4860
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13.6525 13.6525 16.0152 16.0152 23.0399 23.0399 28.0448 28.0448
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30.9453 30.9453 35.4360 35.4360
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k =-0.1250-0.8750 0.1250 ( 400 PWs) bands (ev):
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8.9314 8.9314 9.2511 9.2511 12.9180 12.9180 13.5981 13.5981
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14.5372 14.5372 17.1181 17.1181 22.6281 22.6281 25.5048 25.5048
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27.5796 27.5796 34.2834 34.2834
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k =-0.3750 0.3750 0.3750 ( 395 PWs) bands (ev):
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8.3718 8.3718 10.5968 10.5968 11.8217 11.8217 12.4539 12.4539
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13.6666 13.6666 14.1592 14.1592 22.3373 22.3373 31.6439 31.6439
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33.9022 33.9022 35.6456 35.6456
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k = 0.3750-0.3750 1.1250 ( 396 PWs) bands (ev):
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9.5188 9.5188 10.3448 10.3448 11.4207 11.4207 12.4105 12.4105
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13.7986 13.7986 17.9812 17.9812 20.8977 20.8977 25.9871 25.9871
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31.7100 31.7100 33.3291 33.3291
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the Fermi energy is 16.2302 ev
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! total energy = -760.29916339 Ry
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Harris-Foulkes estimate = -760.29916339 Ry
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estimated scf accuracy < 1.7E-10 Ry
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total all-electron energy = -38075.422512 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 14.57535333 Ry
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hartree contribution = 7.29471429 Ry
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xc contribution = -31.40480174 Ry
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ewald contribution = -72.36737685 Ry
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one-center paw contrib. = -678.39417869 Ry
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smearing contrib. (-TS) = -0.00287373 Ry
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convergence has been achieved in 6 iterations
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Writing output data file gold.save
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init_run : 1.24s CPU 1.26s WALL ( 1 calls)
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electrons : 3.76s CPU 3.84s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.09s CPU 0.09s WALL ( 1 calls)
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potinit : 0.12s CPU 0.13s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.84s CPU 1.86s WALL ( 7 calls)
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sum_band : 0.78s CPU 0.83s WALL ( 7 calls)
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v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls)
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newd : 0.54s CPU 0.57s WALL ( 7 calls)
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PAW_pot : 0.74s CPU 0.75s WALL ( 7 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.02s WALL ( 150 calls)
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cegterg : 1.75s CPU 1.79s WALL ( 70 calls)
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Called by sum_band:
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sum_band:bec : 0.08s CPU 0.09s WALL ( 70 calls)
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addusdens : 0.37s CPU 0.40s WALL ( 7 calls)
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Called by *egterg:
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h_psi : 1.27s CPU 1.30s WALL ( 232 calls)
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s_psi : 0.09s CPU 0.10s WALL ( 232 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 152 calls)
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cdiaghg : 0.15s CPU 0.16s WALL ( 212 calls)
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Called by h_psi:
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h_psi:pot : 1.27s CPU 1.29s WALL ( 232 calls)
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h_psi:calbec : 0.09s CPU 0.09s WALL ( 232 calls)
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vloc_psi : 1.08s CPU 1.11s WALL ( 232 calls)
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add_vuspsi : 0.10s CPU 0.09s WALL ( 232 calls)
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General routines
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calbec : 0.11s CPU 0.12s WALL ( 302 calls)
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fft : 0.05s CPU 0.07s WALL ( 162 calls)
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ffts : 0.02s CPU 0.01s WALL ( 56 calls)
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fftw : 1.12s CPU 1.13s WALL ( 16648 calls)
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interpolate : 0.04s CPU 0.04s WALL ( 56 calls)
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davcio : 0.00s CPU 0.00s WALL ( 10 calls)
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Parallel routines
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fft_scatter : 0.16s CPU 0.17s WALL ( 16866 calls)
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PWSCF : 5.63s CPU 5.76s WALL
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This run was terminated on: 14:58:15 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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