mirror of https://gitlab.com/QEF/q-e.git
438 lines
16 KiB
Plaintext
438 lines
16 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:36
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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 4 processors
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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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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 105 34 13 1399 266 70
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Max 106 35 14 1402 267 71
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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= 8
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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= 28
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
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k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0357143
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k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0357143
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k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0357143
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k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0357143
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k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0357143
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k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0357143
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k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0357143
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k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0357143
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k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0357143
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k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0357143
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k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
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k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0357143
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k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0357143
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k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0357143
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k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0357143
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k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0357143
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k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0357143
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k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0357143
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k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0357143
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k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0357143
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k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0357143
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k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143
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k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0357143
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k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0357143
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k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0357143
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k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0357143
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k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0357143
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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 > 0.67Mb
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Estimated total allocated dynamical RAM > 2.68Mb
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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 + 2 random wfc
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Band Structure Calculation
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CG style diagonalization
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ethr = 1.00E-08, avg # of iterations = 14.9
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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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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7473 12.6597 12.6597 12.6597 13.9572 13.9572 39.8753 44.2726
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k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev):
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5.8865 12.6063 12.7009 12.7009 13.9079 13.9763 39.6517 43.2934
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k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev):
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6.2977 12.4531 12.8234 12.8234 13.7684 14.0318 39.1208 41.4362
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k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev):
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6.9592 12.2184 13.0223 13.0223 13.5678 14.1187 38.4942 39.4283
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k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
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7.8229 11.9308 13.2896 13.2896 13.3663 14.2291 37.4888 37.4888
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k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
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8.7820 11.6200 13.2848 13.6101 13.6101 14.3528 35.6878 35.6878
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k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev):
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9.6147 11.3178 13.5554 13.9606 13.9606 14.4778 33.7648 34.0937
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k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
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10.0686 11.0523 14.3080 14.3080 14.4220 14.5917 30.9485 32.7618
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k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
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10.1834 10.8462 14.6091 14.6091 14.6828 15.7790 28.2999 31.7482
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k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
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10.1711 10.7159 14.7417 14.8164 14.8164 17.1864 26.1700 31.1098
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k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
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10.1557 10.6716 14.7621 14.8906 14.8906 17.8702 25.2536 30.8908
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7473 12.6597 12.6597 12.6597 13.9572 13.9572 39.8753 44.2726
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k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev):
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6.0244 12.5770 12.7200 12.7365 13.8945 13.9653 39.2125 41.5786
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k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev):
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6.8278 12.3661 12.8884 12.8936 13.7362 14.0515 36.7267 37.7932
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k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
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8.0617 12.1194 12.8983 13.1605 13.5576 14.4025 33.5664 34.3285
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k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
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9.5103 11.9474 12.6678 13.4441 13.4894 15.1478 30.4696 31.3729
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k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
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10.7481 11.9460 12.2718 13.4614 13.8430 16.4454 27.5772 29.0187
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k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
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11.3072 11.8026 12.1807 13.6368 14.1836 18.5592 24.9245 27.3349
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k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
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11.1345 11.4015 12.6820 13.9493 14.4785 21.4439 22.5270 26.2903
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k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
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10.6785 11.0451 13.4369 14.3237 14.7034 20.4107 24.6948 25.8972
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k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
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10.3008 10.7703 14.3411 14.6378 14.8433 18.6914 25.3030 28.6528
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k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
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10.1557 10.6716 14.7621 14.8906 14.8906 17.8702 25.2536 30.8908
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7473 12.6597 12.6597 12.6597 13.9572 13.9572 39.8753 44.2726
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k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev):
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6.1610 12.5511 12.7520 12.7520 13.9207 13.9207 38.3945 41.3939
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k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
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7.3261 12.3390 12.9011 12.9011 13.9338 13.9338 33.2716 40.5233
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k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev):
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8.8741 12.4412 12.8601 12.8601 14.2096 14.2096 28.1065 39.5580
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k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
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9.8315 12.7214 12.7214 13.6776 14.5690 14.5690 23.7242 38.6700
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k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
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10.0109 12.6580 12.6580 14.7247 14.7247 14.9651 21.5203 38.3268
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7812 13.3595 13.3595 13.3595 14.6044 14.6044 39.8448 44.2997
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k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev):
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5.9203 13.3024 13.4019 13.4019 14.5522 14.6241 39.6414 43.3596
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k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev):
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6.3316 13.1387 13.5279 13.5279 14.4040 14.6815 39.1549 41.5375
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k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev):
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6.9947 12.8883 13.7331 13.7331 14.1877 14.7714 38.5773 39.5452
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k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
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7.8660 12.5823 13.9595 14.0097 14.0097 14.8858 37.6081 37.6081
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k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
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8.8522 12.2524 13.8274 14.3428 14.3428 15.0138 35.8011 35.8011
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k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev):
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9.7612 11.9325 13.9939 14.7092 14.7092 15.1433 33.8983 34.1948
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k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
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10.3338 11.6520 14.7091 15.0746 15.0746 15.2613 31.1241 32.8465
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k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
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10.5342 11.4346 15.3558 15.3934 15.3934 15.9393 28.5191 31.8158
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k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
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10.5600 11.2974 15.4169 15.6142 15.6142 17.2558 26.4415 31.1640
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k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
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10.5548 11.2508 15.4380 15.6936 15.6936 17.8939 25.5602 30.9399
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7812 13.3595 13.3595 13.3595 14.6044 14.6044 39.8448 44.2997
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k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev):
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6.0583 13.2691 13.4225 13.4377 14.5379 14.6127 39.2358 41.6390
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k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev):
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6.8635 13.0378 13.5815 13.6040 14.3702 14.7086 36.8515 37.8791
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k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
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8.1096 12.7641 13.5544 13.8830 14.1807 15.0854 33.7462 34.4386
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k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
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9.6072 12.5650 13.2756 14.0589 14.2271 15.8221 30.6829 31.5071
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k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
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10.9793 12.5409 12.8230 14.0738 14.5972 17.0173 27.8128 29.1794
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k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
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11.7416 12.2743 12.7610 14.2544 14.9538 18.9605 25.1728 27.5283
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k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
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11.6488 11.8624 13.2605 14.5801 15.2625 21.7125 22.7758 26.5205
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k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
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11.1127 11.5990 14.0363 14.9734 15.4978 20.6381 24.9112 26.1313
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k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
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10.7062 11.3471 15.0165 15.3059 15.6441 18.8426 25.6021 28.7624
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k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
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10.5548 11.2508 15.4380 15.6936 15.6936 17.8939 25.5602 30.9399
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7812 13.3595 13.3595 13.3595 14.6044 14.6044 39.8448 44.2997
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k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev):
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6.1950 13.2388 13.4546 13.4546 14.5660 14.5660 38.4625 41.3978
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k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
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7.3675 12.9852 13.5943 13.5943 14.5923 14.5923 33.4287 40.5082
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k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev):
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8.9858 12.9622 13.5190 13.5190 14.9107 14.9107 28.3277 39.5353
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k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
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10.1620 13.3580 13.3580 13.8862 15.3027 15.3027 24.0406 38.6353
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k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
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10.4367 13.2876 13.2876 14.9691 15.4702 15.4702 21.9459 38.2873
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Writing output data file ni.save
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init_run : 0.20s CPU 0.26s WALL ( 1 calls)
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electrons : 0.54s CPU 0.66s 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 : 0.54s CPU 0.66s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s 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 : 0.00s CPU 0.00s WALL ( 56 calls)
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ccgdiagg : 0.50s CPU 0.60s WALL ( 102 calls)
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wfcrot : 0.04s CPU 0.05s WALL ( 102 calls)
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Called by sum_band:
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Called by *cgdiagg:
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h_psi : 0.31s CPU 0.34s WALL ( 6360 calls)
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s_psi : 0.04s CPU 0.06s WALL ( 12618 calls)
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cdiaghg : 0.00s CPU 0.01s WALL ( 102 calls)
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Called by h_psi:
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h_psi:pot : 0.30s CPU 0.34s WALL ( 6360 calls)
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h_psi:calbec : 0.05s CPU 0.05s WALL ( 6360 calls)
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vloc_psi : 0.19s CPU 0.23s WALL ( 6360 calls)
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add_vuspsi : 0.03s CPU 0.03s WALL ( 6360 calls)
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h_1psi : 0.32s CPU 0.37s WALL ( 6258 calls)
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General routines
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calbec : 0.07s CPU 0.09s WALL ( 12618 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 : 0.13s CPU 0.18s WALL ( 14148 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 ( 56 calls)
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Parallel routines
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fft_scatter : 0.06s CPU 0.07s WALL ( 14159 calls)
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PWSCF : 1.19s CPU 1.38s WALL
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This run was terminated on: 13:23:38 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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