mirror of https://gitlab.com/QEF/q-e.git
232 lines
9.0 KiB
Plaintext
232 lines
9.0 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 16:10:15
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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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Atomic positions and unit cell read from directory:
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/home/pietro/espresso-svn/tempdir/Pt.save/
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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 229
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Max 238 112 43 3429 1115 230
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Sum 475 223 85 6855 2229 459
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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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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= 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) = ( 0.1000000 0.0000000 0.0000000), wk = 0.1250000
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k( 3) = ( 1.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 4) = ( 0.4000000 0.2000000 0.1000000), wk = 0.1250000
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k( 5) = ( 0.4000000 0.4000000 0.0000000), wk = 0.1250000
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k( 6) = ( 0.4000000 0.4000000 0.4000000), wk = 0.1250000
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k( 7) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
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k( 8) = ( 0.7500000 0.7500000 0.0000000), wk = 0.1250000
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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 > 3.42MB
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Estimated total allocated dynamical RAM > 6.84MB
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Check: negative/imaginary core charge= -0.000004 0.000000
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/Pt.save/charge-density.dat
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Starting wfc are 12 randomized atomic wfcs + 6 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-10, avg # of iterations = 15.9
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total cpu time spent up to now is 1.3 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev):
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7.2728 7.2728 13.2971 13.2971 13.2971 13.2971 14.2907 14.2907
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16.1186 16.1186 16.1186 16.1186 34.8403 34.8403 38.3612 38.3612
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39.6541 39.6541
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k = 0.1000 0.0000 0.0000 ( 283 PWs) bands (ev):
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7.4060 7.4060 13.2651 13.2651 13.3540 13.3540 14.3145 14.3145
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16.0330 16.0330 16.1501 16.1501 35.0226 35.0226 38.0756 38.0756
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39.1253 39.1253
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k = 1.0000 0.0000 0.0000 ( 286 PWs) bands (ev):
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10.4415 10.4415 10.8729 10.8729 17.3737 17.3737 17.6768 17.6768
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18.6587 18.6587 19.1027 19.1027 26.2686 26.2686 28.7375 28.7375
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30.2808 30.2808
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k = 0.4000 0.2000 0.1000 ( 290 PWs) bands (ev):
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9.6596 9.6596 12.6763 12.6763 13.6731 13.6731 14.9432 14.9432
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15.7177 15.7177 16.9325 16.9325 32.0503 32.0503 35.7818 35.7818
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37.6057 37.6057
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k = 0.4000 0.4000 0.0000 ( 289 PWs) bands (ev):
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10.6362 10.6362 12.6771 12.6771 13.5162 13.5162 15.0202 15.0202
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15.4542 15.4542 18.0748 18.0748 30.3505 30.3505 32.8951 32.8951
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37.6060 37.6060
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k = 0.4000 0.4000 0.4000 ( 281 PWs) bands (ev):
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10.1552 10.1552 13.2265 13.2265 14.2762 14.2762 15.3892 15.3892
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17.0673 17.0673 17.6315 17.6315 25.3708 25.3708 34.2925 34.2925
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37.6881 37.6881
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k = 0.5000 0.5000 0.5000 ( 272 PWs) bands (ev):
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10.1739 10.1739 13.1418 13.1418 14.1581 14.1581 16.9034 16.9034
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17.2989 17.2989 17.9629 17.9629 23.3573 23.3573 33.8780 33.8780
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36.9541 36.9541
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k = 0.7500 0.7500 0.0000 ( 276 PWs) bands (ev):
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11.2367 11.2367 11.9860 11.9860 14.5665 14.5665 16.2488 16.2488
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17.5329 17.5329 23.3261 23.3261 24.2246 24.2246 27.5534 27.5534
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32.6917 32.6917
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the Fermi energy is 17.4572 ev
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Writing output data file Pt.save
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init_run : 0.56s CPU 0.60s WALL ( 1 calls)
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electrons : 0.53s CPU 0.53s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.53s CPU 0.53s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
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newd : 0.02s CPU 0.05s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 8 calls)
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cegterg : 0.50s CPU 0.50s WALL ( 8 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.22s CPU 0.20s WALL ( 143 calls)
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s_psi : 0.03s CPU 0.02s WALL ( 143 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 127 calls)
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cdiaghg : 0.10s CPU 0.14s WALL ( 135 calls)
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Called by h_psi:
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h_psi:pot : 0.21s CPU 0.20s WALL ( 143 calls)
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h_psi:calbec : 0.02s CPU 0.02s WALL ( 143 calls)
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vloc_psi : 0.17s CPU 0.16s WALL ( 143 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 143 calls)
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General routines
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calbec : 0.02s CPU 0.02s WALL ( 143 calls)
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fft : 0.00s CPU 0.01s WALL ( 12 calls)
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ffts : 0.00s CPU 0.00s WALL ( 4 calls)
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fftw : 0.13s CPU 0.12s WALL ( 6196 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
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davcio : 0.00s CPU 0.00s WALL ( 8 calls)
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Parallel routines
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fft_scatter : 0.03s CPU 0.03s WALL ( 6212 calls)
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PWSCF : 1.27s CPU 1.31s WALL
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This run was terminated on: 16:10:16 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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