mirror of https://gitlab.com/QEF/q-e.git
244 lines
11 KiB
Plaintext
244 lines
11 KiB
Plaintext
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Program PWSCF v.6.3 starts on 14Dec2018 at 22:20:46
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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 & OpenMP), running on 64 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 16
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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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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Atomic positions and unit cell read from directory:
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/marconi_scratch/userexternal/pumari00/tmp/si.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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Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
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This is a supercell, fractional translations are disabled
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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 124 124 40 2096 2096 375
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Max 125 125 41 2097 2097 376
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Sum 497 497 161 8385 8385 1503
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bravais-lattice index = 8
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lattice parameter (alat) = 10.2600 a.u.
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unit-cell volume = 1080.0456 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 1
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number of electrons = 32.00
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number of Kohn-Sham states= 40
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 10.260000 celldm(2)= 1.000000 celldm(3)= 1.000000
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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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Si read from file:
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/marconi/home/userexternal/pumari00/QE_LAST/develop//pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 1.00000 Si( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
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3 Si tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
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4 Si tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
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5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 )
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6 Si tau( 6) = ( 0.7500000 0.7500000 0.2500000 )
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7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 )
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8 Si tau( 8) = ( 0.2500000 0.7500000 0.7500000 )
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number of k points= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.2500000
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k( 3) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.2500000
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k( 4) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.2500000
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k( 5) = ( -0.2500000 0.0000000 0.0000000), wk = 0.2500000
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k( 6) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.2500000
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k( 7) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.2500000
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k( 8) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.2500000
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Dense grid: 8385 G-vectors FFT dimensions: ( 25, 25, 25)
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Estimated max dynamical RAM per process > 3.46 MB
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Estimated total dynamical RAM > 13.83 MB
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The potential is recalculated from file :
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/marconi_scratch/userexternal/pumari00/tmp/si.save/charge-density
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Starting wfcs are random
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 3.13E-13, avg # of iterations = 32.4
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total cpu time spent up to now is 14.5 secs
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End of band structure calculation
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k = 0.2500 0.0000 0.0000 ( 1049 PWs) bands (ev):
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-5.5738 -3.4462 -1.6179 -1.6179 -1.6179 -1.6179 0.3732 2.6281
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2.6281 2.6281 2.6281 3.4521 3.4521 4.7579 5.2622 5.2622
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6.6595 7.5982 8.0234 8.0234 8.0234 8.0234 8.0686 9.7881
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9.7881 10.3858 12.6678 13.9175 13.9175 13.9175 13.9175 14.1283
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14.1283 14.2887 14.8710 16.6075 16.6973 16.6973 16.6973 16.6973
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k = 0.2500 0.0000-0.5000 ( 1074 PWs) bands (ev):
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-4.5225 -4.5225 -2.7240 -2.7239 -0.4586 -0.4586 1.8070 1.8070
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1.8076 1.8076 3.3371 3.3371 3.4691 3.4691 4.6360 4.6360
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8.5051 8.5051 8.9276 8.9276 9.9703 9.9703 10.2728 10.2729
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10.6142 10.6143 11.2854 11.2854 11.5804 11.5804 13.1023 13.1023
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13.9032 13.9032 13.9438 13.9438 15.3590 15.3590 16.3260 16.3260
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k = 0.2500-0.5000 0.0000 ( 1074 PWs) bands (ev):
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-4.5225 -4.5225 -2.7240 -2.7239 -0.4586 -0.4586 1.8070 1.8070
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1.8076 1.8076 3.3371 3.3371 3.4691 3.4691 4.6360 4.6360
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8.5051 8.5051 8.9276 8.9276 9.9703 9.9703 10.2728 10.2729
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10.6142 10.6143 11.2854 11.2854 11.5804 11.5804 13.1023 13.1023
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13.9032 13.9032 13.9438 13.9438 15.3590 15.3590 16.3260 16.3260
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k = 0.2500-0.5000-0.5000 ( 1036 PWs) bands (ev):
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-3.6669 -3.6669 -3.6669 -3.6669 -0.3000 -0.3000 -0.3000 -0.3000
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3.6025 3.6025 3.6025 3.6025 4.8009 4.8009 4.8009 4.8009
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8.4294 8.4294 8.4294 8.4294 9.6956 9.6956 9.6956 9.6956
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9.9762 9.9762 9.9762 9.9763 13.9005 13.9005 13.9005 13.9005
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14.2774 14.2774 14.2774 14.2774 15.2363 15.2363 15.2363 15.2363
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k =-0.2500 0.0000 0.0000 ( 1049 PWs) bands (ev):
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-5.5738 -3.4462 -1.6179 -1.6179 -1.6179 -1.6179 0.3732 2.6281
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2.6281 2.6281 2.6281 3.4521 3.4521 4.7579 5.2622 5.2622
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6.6595 7.5982 8.0234 8.0234 8.0234 8.0234 8.0686 9.7881
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9.7881 10.3858 12.6678 13.9175 13.9175 13.9175 13.9175 14.1283
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14.1283 14.2887 14.8710 16.6075 16.6973 16.6973 16.6973 16.6973
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k =-0.2500 0.0000-0.5000 ( 1074 PWs) bands (ev):
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-4.5225 -4.5225 -2.7240 -2.7239 -0.4586 -0.4586 1.8070 1.8070
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1.8076 1.8076 3.3371 3.3371 3.4691 3.4691 4.6360 4.6360
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8.5051 8.5051 8.9276 8.9276 9.9703 9.9703 10.2728 10.2729
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10.6142 10.6143 11.2854 11.2854 11.5804 11.5804 13.1023 13.1023
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13.9032 13.9032 13.9438 13.9438 15.3590 15.3590 16.3260 16.3260
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k =-0.2500-0.5000 0.0000 ( 1074 PWs) bands (ev):
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-4.5225 -4.5225 -2.7240 -2.7239 -0.4586 -0.4586 1.8070 1.8070
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1.8076 1.8076 3.3371 3.3371 3.4691 3.4691 4.6360 4.6360
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8.5051 8.5051 8.9276 8.9276 9.9703 9.9703 10.2728 10.2729
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10.6142 10.6143 11.2854 11.2854 11.5804 11.5804 13.1023 13.1023
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13.9032 13.9032 13.9438 13.9438 15.3590 15.3590 16.3260 16.3260
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k =-0.2500-0.5000-0.5000 ( 1036 PWs) bands (ev):
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-3.6669 -3.6669 -3.6669 -3.6669 -0.3000 -0.3000 -0.3000 -0.3000
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3.6025 3.6025 3.6025 3.6025 4.8009 4.8009 4.8009 4.8009
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8.4294 8.4294 8.4294 8.4294 9.6956 9.6956 9.6956 9.6956
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9.9762 9.9762 9.9762 9.9763 13.9005 13.9005 13.9005 13.9005
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14.2774 14.2774 14.2774 14.2774 15.2363 15.2363 15.2363 15.2363
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highest occupied, lowest unoccupied level (ev): 5.2622 6.6595
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Writing output data file si.save/
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init_run : 2.24s CPU 0.19s WALL ( 1 calls)
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electrons : 208.97s CPU 14.14s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.00s WALL ( 1 calls)
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potinit : 0.11s CPU 0.01s WALL ( 1 calls)
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hinit0 : 2.11s CPU 0.17s WALL ( 1 calls)
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Called by electrons:
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c_bands : 208.94s CPU 14.14s WALL ( 1 calls)
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v_of_rho : 0.03s CPU 0.00s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.08s CPU 0.01s WALL ( 8 calls)
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cegterg : 201.62s CPU 13.64s WALL ( 16 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 102.56s CPU 6.65s WALL ( 283 calls)
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g_psi : 0.46s CPU 0.03s WALL ( 259 calls)
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cdiaghg : 92.07s CPU 6.49s WALL ( 267 calls)
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Called by h_psi:
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h_psi:pot : 102.07s CPU 6.62s WALL ( 283 calls)
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h_psi:calbec : 2.61s CPU 0.19s WALL ( 283 calls)
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vloc_psi : 97.22s CPU 6.27s WALL ( 283 calls)
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add_vuspsi : 1.48s CPU 0.11s WALL ( 283 calls)
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General routines
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calbec : 2.21s CPU 0.16s WALL ( 283 calls)
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fft : 1.53s CPU 0.12s WALL ( 3 calls)
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fftw : 84.58s CPU 5.46s WALL ( 12718 calls)
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davcio : 0.27s CPU 0.02s WALL ( 16 calls)
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Parallel routines
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fft_scatt_xy : 11.34s CPU 0.73s WALL ( 12721 calls)
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fft_scatt_yz : 26.92s CPU 1.74s WALL ( 12721 calls)
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PWSCF : 3m35.13s CPU 14.80s WALL
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This run was terminated on: 22:21: 1 14Dec2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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