mirror of https://gitlab.com/QEF/q-e.git
331 lines
13 KiB
Plaintext
331 lines
13 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 16:10:12
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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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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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 237 111 42 3426 1114 264
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Max 238 112 43 3429 1115 267
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Sum 475 223 85 6855 2229 531
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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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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 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)= 7.420000 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/pietro/espresso-svn/pseudo/Pt.rel-pz-n-rrkjus.UPF
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MD5 check sum: 4baafe8ec1942611396c7a5466f52249
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1277 points, 6 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 2
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l(4) = 2
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l(5) = 1
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l(6) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Pt 10.00 195.07800 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 Marzari-Vanderbilt 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 > 8.06MB
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Estimated total allocated dynamical RAM > 16.13MB
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Check: negative/imaginary core charge= -0.000004 0.000000
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Initial potential from superposition of free atoms
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starting charge 9.99989, renormalised to 10.00000
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Starting wfc are 12 randomized atomic wfcs + 6 random wfc
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 11.5 Mb
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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 = 4.9
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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 = 6.30E-05, avg # of iterations = 1.8
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total cpu time spent up to now is 1.2 secs
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total energy = -69.48989151 Ry
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Harris-Foulkes estimate = -69.49433850 Ry
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estimated scf accuracy < 0.00670239 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 = 6.70E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 1.4 secs
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total energy = -69.49164321 Ry
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Harris-Foulkes estimate = -69.49266470 Ry
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estimated scf accuracy < 0.00172168 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 = 1.72E-05, avg # of iterations = 1.9
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total cpu time spent up to now is 1.6 secs
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total energy = -69.49202893 Ry
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Harris-Foulkes estimate = -69.49202892 Ry
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estimated scf accuracy < 0.00002139 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 = 2.14E-07, avg # of iterations = 2.5
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total cpu time spent up to now is 1.7 secs
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total energy = -69.49203227 Ry
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Harris-Foulkes estimate = -69.49203228 Ry
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estimated scf accuracy < 0.00000005 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 = 4.57E-10, avg # of iterations = 2.8
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total cpu time spent up to now is 1.9 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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7.8773 7.8773 13.2285 13.2285 13.4257 13.4257 14.4368 14.4368
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15.9218 15.9218 16.1356 16.1356 35.3888 35.3888 36.0588 36.0588
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39.4166 39.4167
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k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev):
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10.2485 10.2485 12.9949 12.9949 13.5526 13.5526 14.7273 14.7273
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15.8278 15.8278 17.6671 17.6671 29.6952 29.6952 34.5989 34.5989
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37.2965 37.2965
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k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev):
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10.6350 10.6350 13.0653 13.0653 14.2333 14.2333 15.0188 15.0188
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17.6444 17.6444 19.5042 19.5042 23.6869 23.6869 34.1691 34.1691
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35.7959 35.7959
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k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev):
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9.3017 9.3017 12.6953 12.6953 13.7320 13.7320 14.9237 14.9237
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15.6310 15.6310 16.6854 16.6854 33.0449 33.0449 36.5818 36.5818
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37.3440 37.3440
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k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev):
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10.8906 10.8906 11.8393 11.8393 14.0052 14.0052 15.7853 15.7853
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17.0471 17.0471 17.7776 17.7776 29.8170 29.8170 33.2622 33.2622
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34.5893 34.5893
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k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev):
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11.6201 11.6201 12.1710 12.1710 13.7375 13.7375 15.9938 15.9938
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17.6833 17.6833 22.8382 22.8382 24.6333 24.6333 28.6988 28.6988
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31.3277 31.3277
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k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev):
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11.4014 11.4014 12.7861 12.7861 13.1471 13.1471 15.2392 15.2392
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16.8789 16.8789 19.5396 19.5396 26.7744 26.7744 31.9764 31.9764
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34.7571 34.7571
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k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev):
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10.7840 10.7840 11.2344 11.2344 15.8000 15.8000 16.9101 16.9101
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17.9860 17.9860 20.3552 20.3552 26.3672 26.3672 29.2333 29.2333
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31.0472 31.0472
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k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev):
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10.1221 10.1221 13.2690 13.2690 14.3333 14.3333 14.8702 14.8702
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16.8990 16.8990 17.4666 17.4666 26.2479 26.2479 34.5192 34.5192
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38.0605 38.0605
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k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev):
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11.5834 11.5834 12.6785 12.6785 13.7598 13.7598 15.1958 15.1958
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17.0709 17.0709 21.4660 21.4660 24.6723 24.6723 29.9113 29.9113
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35.7350 35.7351
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the Fermi energy is 17.7097 ev
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! total energy = -69.49203230 Ry
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Harris-Foulkes estimate = -69.49203230 Ry
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estimated scf accuracy < 2.4E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 17.06731083 Ry
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hartree contribution = 3.77047506 Ry
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xc contribution = -28.53653551 Ry
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ewald contribution = -61.79059399 Ry
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smearing contrib. (-TS) = -0.00268870 Ry
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convergence has been achieved in 5 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -22.57
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-0.00015344 -0.00000000 -0.00000000 -22.57 -0.00 -0.00
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-0.00000000 -0.00015344 0.00000000 -0.00 -22.57 0.00
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-0.00000000 0.00000000 -0.00015344 -0.00 0.00 -22.57
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Writing output data file Pt.save
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init_run : 0.60s CPU 0.64s WALL ( 1 calls)
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electrons : 1.15s CPU 1.21s WALL ( 1 calls)
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forces : 0.05s CPU 0.05s WALL ( 1 calls)
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stress : 0.19s CPU 0.19s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.76s CPU 0.77s WALL ( 6 calls)
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sum_band : 0.26s CPU 0.29s WALL ( 6 calls)
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v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls)
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newd : 0.14s CPU 0.16s WALL ( 6 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.01s WALL ( 150 calls)
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cegterg : 0.74s CPU 0.74s WALL ( 60 calls)
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Called by sum_band:
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sum_band:bec : 0.02s CPU 0.05s WALL ( 60 calls)
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addusdens : 0.10s CPU 0.14s WALL ( 6 calls)
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Called by *egterg:
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h_psi : 0.40s CPU 0.39s WALL ( 229 calls)
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s_psi : 0.06s CPU 0.05s WALL ( 229 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 159 calls)
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cdiaghg : 0.15s CPU 0.15s WALL ( 209 calls)
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Called by h_psi:
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h_psi:pot : 0.40s CPU 0.39s WALL ( 229 calls)
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h_psi:calbec : 0.07s CPU 0.04s WALL ( 229 calls)
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vloc_psi : 0.28s CPU 0.30s WALL ( 229 calls)
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add_vuspsi : 0.04s CPU 0.04s WALL ( 229 calls)
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General routines
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calbec : 0.08s CPU 0.07s WALL ( 339 calls)
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fft : 0.05s CPU 0.04s WALL ( 149 calls)
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ffts : 0.00s CPU 0.00s WALL ( 48 calls)
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fftw : 0.29s CPU 0.28s WALL ( 14076 calls)
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interpolate : 0.02s CPU 0.01s WALL ( 48 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 : 0.11s CPU 0.10s WALL ( 14273 calls)
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PWSCF : 2.12s CPU 2.23s WALL
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This run was terminated on: 16:10:15 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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