mirror of https://gitlab.com/QEF/q-e.git
278 lines
14 KiB
Plaintext
278 lines
14 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:25:51
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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/ni.save/
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S 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 210 69 27 2799 533 141
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Max 211 70 28 2802 534 142
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Sum 421 139 55 5601 1067 283
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bravais-lattice index = 2
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lattice parameter (alat) = 6.4800 a.u.
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unit-cell volume = 68.0244 (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= 9
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kinetic-energy cutoff = 24.0000 Ry
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charge density cutoff = 288.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 6.480000 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 Ni read from file:
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/home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
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MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
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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 1203 points, 6 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) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ni 10.00 58.69000 Ni( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni 0.700
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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 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 97 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0002104
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k( 2) = ( 0.9750000 0.0000000 0.0000000), wk = 0.0004208
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k( 3) = ( 0.9500000 0.0000000 0.0000000), wk = 0.0006312
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k( 4) = ( 0.9250000 0.0000000 0.0000000), wk = 0.0008416
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k( 5) = ( 0.9000000 0.0000000 0.0000000), wk = 0.0010520
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k( 6) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0012624
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k( 7) = ( 0.8500000 0.0000000 0.0000000), wk = 0.0014728
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k( 8) = ( 0.8250000 0.0000000 0.0000000), wk = 0.0016831
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k( 9) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0018935
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k( 10) = ( 0.7750000 0.0000000 0.0000000), wk = 0.0021039
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k( 11) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0023143
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k( 12) = ( 0.7250000 0.0000000 0.0000000), wk = 0.0025247
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k( 13) = ( 0.7000000 0.0000000 0.0000000), wk = 0.0027351
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k( 14) = ( 0.6750000 0.0000000 0.0000000), wk = 0.0029455
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k( 15) = ( 0.6500000 0.0000000 0.0000000), wk = 0.0031559
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k( 16) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0033663
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k( 17) = ( 0.6000000 0.0000000 0.0000000), wk = 0.0035767
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k( 18) = ( 0.5750000 0.0000000 0.0000000), wk = 0.0037871
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k( 19) = ( 0.5500000 0.0000000 0.0000000), wk = 0.0039975
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k( 20) = ( 0.5250000 0.0000000 0.0000000), wk = 0.0042079
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k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0044183
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k( 22) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0046287
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k( 23) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0048390
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k( 24) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0050494
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k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0052598
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k( 26) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0054702
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k( 27) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0056806
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k( 28) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0058910
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k( 29) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0061014
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k( 30) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0063118
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k( 31) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0065222
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k( 32) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0067326
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k( 33) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0069430
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k( 34) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0071534
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k( 35) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0073638
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k( 36) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0075742
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k( 37) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0077846
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k( 38) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0079950
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k( 39) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0082053
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k( 40) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0084157
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k( 41) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0086261
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k( 42) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0088365
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k( 43) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0090469
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k( 44) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0092573
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k( 45) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0094677
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k( 46) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0096781
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k( 47) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0098885
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k( 48) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0100989
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k( 49) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0103093
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k( 50) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0105197
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k( 51) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0107301
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k( 52) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0109405
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k( 53) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0111509
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k( 54) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0113612
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k( 55) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0115716
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k( 56) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0117820
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k( 57) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0119924
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k( 58) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0122028
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k( 59) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0124132
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k( 60) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0126236
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k( 61) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0128340
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k( 62) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0130444
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k( 63) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0132548
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k( 64) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0134652
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k( 65) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0136756
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k( 66) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0138860
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k( 67) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0140964
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k( 68) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0143068
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k( 69) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0145171
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k( 70) = ( 0.5178571 0.5178571 0.0000000), wk = 0.0147275
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k( 71) = ( 0.5357143 0.5357143 0.0000000), wk = 0.0149379
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k( 72) = ( 0.5535714 0.5535714 0.0000000), wk = 0.0151483
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k( 73) = ( 0.5714286 0.5714286 0.0000000), wk = 0.0153587
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k( 74) = ( 0.5892857 0.5892857 0.0000000), wk = 0.0155691
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k( 75) = ( 0.6071429 0.6071429 0.0000000), wk = 0.0157795
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k( 76) = ( 0.6250000 0.6250000 0.0000000), wk = 0.0159899
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k( 77) = ( 0.6428571 0.6428571 0.0000000), wk = 0.0162003
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k( 78) = ( 0.6607143 0.6607143 0.0000000), wk = 0.0164107
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k( 79) = ( 0.6785714 0.6785714 0.0000000), wk = 0.0166211
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k( 80) = ( 0.6964286 0.6964286 0.0000000), wk = 0.0168315
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k( 81) = ( 0.7142857 0.7142857 0.0000000), wk = 0.0170419
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k( 82) = ( 0.7321429 0.7321429 0.0000000), wk = 0.0172523
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k( 83) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0174627
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k( 84) = ( 0.7678571 0.7678571 0.0000000), wk = 0.0176730
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k( 85) = ( 0.7857143 0.7857143 0.0000000), wk = 0.0178834
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k( 86) = ( 0.8035714 0.8035714 0.0000000), wk = 0.0180938
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k( 87) = ( 0.8214286 0.8214286 0.0000000), wk = 0.0183042
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k( 88) = ( 0.8392857 0.8392857 0.0000000), wk = 0.0185146
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k( 89) = ( 0.8571429 0.8571429 0.0000000), wk = 0.0187250
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k( 90) = ( 0.8750000 0.8750000 0.0000000), wk = 0.0189354
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k( 91) = ( 0.8928571 0.8928571 0.0000000), wk = 0.0191458
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k( 92) = ( 0.9107143 0.9107143 0.0000000), wk = 0.0193562
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k( 93) = ( 0.9285714 0.9285714 0.0000000), wk = 0.0195666
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k( 94) = ( 0.9464286 0.9464286 0.0000000), wk = 0.0197770
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k( 95) = ( 0.9642857 0.9642857 0.0000000), wk = 0.0199874
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k( 96) = ( 0.9821429 0.9821429 0.0000000), wk = 0.0201978
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k( 97) = ( 1.0000000 1.0000000 0.0000000), wk = 0.0204082
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Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
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Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 1.39MB
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Estimated total allocated dynamical RAM > 2.79MB
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Generating pointlists ...
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new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000015 0.000000
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat
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Starting wfc are 6 randomized atomic wfcs + 3 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-12, avg # of iterations = 22.2
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total cpu time spent up to now is 2.8 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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Writing output data file ni.save
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init_run : 0.42s CPU 0.43s WALL ( 1 calls)
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electrons : 1.98s CPU 2.06s 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 : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.98s CPU 2.06s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls)
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newd : 0.00s CPU 0.01s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.01s WALL ( 194 calls)
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cegterg : 1.86s CPU 1.96s WALL ( 296 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.76s CPU 0.79s WALL ( 4795 calls)
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s_psi : 0.08s CPU 0.07s WALL ( 4795 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 4305 calls)
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cdiaghg : 0.74s CPU 0.81s WALL ( 4499 calls)
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Called by h_psi:
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h_psi:pot : 0.74s CPU 0.78s WALL ( 4795 calls)
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h_psi:calbec : 0.08s CPU 0.07s WALL ( 4795 calls)
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vloc_psi : 0.60s CPU 0.64s WALL ( 4795 calls)
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add_vuspsi : 0.06s CPU 0.07s WALL ( 4795 calls)
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General routines
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calbec : 0.08s CPU 0.07s WALL ( 4795 calls)
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fft : 0.00s CPU 0.00s WALL ( 9 calls)
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ffts : 0.00s CPU 0.00s WALL ( 2 calls)
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fftw : 0.46s CPU 0.49s WALL ( 47080 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
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davcio : 0.00s CPU 0.00s WALL ( 194 calls)
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Parallel routines
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fft_scatter : 0.13s CPU 0.13s WALL ( 47091 calls)
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PWSCF : 2.80s CPU 2.90s WALL
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This run was terminated on: 15:25:54 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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