mirror of https://gitlab.com/QEF/q-e.git
442 lines
17 KiB
Plaintext
442 lines
17 KiB
Plaintext
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Program PWSCF v.6.3 starts on 26Jul2018 at 12:42: 5
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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), running on 4 processors
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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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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/degironc/QE/gitlab/fork/q-e/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/degironc/QE/gitlab/fork/q-e/pseudo/Ni.pz-nd-rrkjus.UPF
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MD5 check sum: 1dd41f782accaa3d7277678a275dfa91
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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 > 6.11 MB
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Estimated total dynamical RAM > 24.44 MB
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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/degironc/QE/gitlab/fork/q-e/tempdir/ni.save/charge-density.dat
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Starting wfcs are 6 randomized atomic wfcs + 2 random wfcs
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Band Structure Calculation
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PPCG style diagonalization
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ethr = 1.00E-08, avg # of iterations = 13.4
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total cpu time spent up to now is 2.3 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 12.6599 12.6599 12.6599 13.9575 13.9575 39.8753 44.2725
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k = 0.0000 0.0000 0.1000 ( 137 PWs) bands (ev):
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5.8865 12.6065 12.7011 12.7011 13.9081 13.9765 39.6517 43.2937
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k = 0.0000 0.0000 0.2000 ( 137 PWs) bands (ev):
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6.2976 12.4533 12.8236 12.8236 13.7686 14.0320 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 12.2186 13.0225 13.0225 13.5680 14.1189 38.4943 39.4283
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k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
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7.8229 11.9310 13.2898 13.2898 13.3665 14.2294 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 11.6202 13.2850 13.6103 13.6103 14.3530 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 11.3180 13.5556 13.9609 13.9609 14.4780 33.7648 34.0937
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k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
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10.0687 11.0525 14.3083 14.3083 14.4221 14.5919 30.9485 32.7618
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k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
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10.1836 10.8464 14.6093 14.6093 14.6831 15.7791 28.3000 31.7482
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k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
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10.1712 10.7161 14.7420 14.8166 14.8166 17.1864 26.1701 31.1098
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k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
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10.1558 10.6717 14.7623 14.8909 14.8909 17.8702 25.2537 30.8908
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7473 12.6599 12.6599 12.6599 13.9575 13.9575 39.8753 44.2725
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k = 0.0000 0.1000 0.1000 ( 137 PWs) bands (ev):
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6.0244 12.5772 12.7202 12.7367 13.8947 13.9655 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 12.3663 12.8887 12.8939 13.7364 14.0517 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 12.1196 12.8985 13.1607 13.5578 14.4028 33.5665 34.3285
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k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
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9.5103 11.9476 12.6680 13.4443 13.4896 15.1480 30.4697 31.3729
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k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
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10.7482 11.9461 12.2719 13.4616 13.8432 16.4456 27.5773 29.0187
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k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
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11.3074 11.8028 12.1808 13.6370 14.1839 18.5593 24.9245 27.3349
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k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
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11.1346 11.4017 12.6821 13.9495 14.4788 21.4439 22.5271 26.2903
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k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
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10.6787 11.0453 13.4371 14.3240 14.7037 20.4107 24.6949 25.8973
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k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
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10.3009 10.7705 14.3413 14.6381 14.8435 18.6914 25.3031 28.6529
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k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
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10.1558 10.6717 14.7623 14.8909 14.8909 17.8702 25.2537 30.8908
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7473 12.6599 12.6599 12.6599 13.9575 13.9575 39.8753 44.2725
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k = 0.1000 0.1000 0.1000 ( 135 PWs) bands (ev):
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6.1610 12.5513 12.7522 12.7522 13.9209 13.9209 38.3945 41.3938
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k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
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7.3260 12.3392 12.9014 12.9014 13.9340 13.9340 33.2716 40.5233
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k = 0.3000 0.3000 0.3000 ( 144 PWs) bands (ev):
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8.8742 12.4413 12.8603 12.8603 14.2098 14.2098 28.1066 39.5580
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k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
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9.8316 12.7216 12.7216 13.6777 14.5693 14.5693 23.7243 38.6699
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k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
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10.0110 12.6582 12.6582 14.7250 14.7250 14.9651 21.5204 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 13.3597 13.3597 13.3597 14.6046 14.6046 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 13.3026 13.4021 13.4021 14.5524 14.6243 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 13.1389 13.5281 13.5281 14.4042 14.6817 39.1550 41.5375
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k = 0.0000 0.0000 0.3000 ( 141 PWs) bands (ev):
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6.9948 12.8885 13.7333 13.7333 14.1879 14.7716 38.5774 39.5452
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k = 0.0000 0.0000 0.4000 ( 133 PWs) bands (ev):
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7.8660 12.5825 13.9597 14.0099 14.0099 14.8860 37.6081 37.6981
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k = 0.0000 0.0000 0.5000 ( 133 PWs) bands (ev):
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8.8523 12.2526 13.8276 14.3430 14.3430 15.0140 35.8012 35.8012
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k = 0.0000 0.0000 0.6000 ( 133 PWs) bands (ev):
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9.7613 11.9327 13.9940 14.7094 14.7094 15.1435 33.8983 34.1948
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k = 0.0000 0.0000 0.7000 ( 129 PWs) bands (ev):
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10.3339 11.6522 14.7092 15.0748 15.0748 15.2615 31.1242 32.8465
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k = 0.0000 0.0000 0.8000 ( 129 PWs) bands (ev):
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10.5343 11.4348 15.3560 15.3937 15.3937 15.9394 28.5191 31.8158
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k = 0.0000 0.0000 0.9000 ( 129 PWs) bands (ev):
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10.5601 11.2976 15.4171 15.6145 15.6145 17.2558 26.4416 31.1640
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k = 0.0000 0.0000 1.0000 ( 126 PWs) bands (ev):
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10.5549 11.2509 15.4383 15.6939 15.6939 17.8939 25.5604 30.9399
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7812 13.3597 13.3597 13.3597 14.6046 14.6046 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 13.2693 13.4227 13.4379 14.5382 14.6129 39.2359 41.6391
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k = 0.0000 0.2000 0.2000 ( 141 PWs) bands (ev):
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6.8635 13.0380 13.5817 13.6042 14.3705 14.7088 36.8516 37.8792
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k = 0.0000 0.3000 0.3000 ( 141 PWs) bands (ev):
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8.1096 12.7642 13.5546 13.8832 14.1809 15.0856 33.7462 34.4386
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k = 0.0000 0.4000 0.4000 ( 137 PWs) bands (ev):
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9.6073 12.5651 13.2758 14.0592 14.2273 15.8223 30.6829 31.5071
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k = 0.0000 0.5000 0.5000 ( 138 PWs) bands (ev):
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10.9794 12.5410 12.8231 14.0740 14.5974 17.0175 27.8129 29.1795
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k = 0.0000 0.6000 0.6000 ( 136 PWs) bands (ev):
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11.7417 12.2745 12.7612 14.2546 14.9540 18.9606 25.1729 27.5284
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k = 0.0000 0.7000 0.7000 ( 132 PWs) bands (ev):
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11.6489 11.8625 13.2606 14.5803 15.2627 21.7126 22.7759 26.5206
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k = 0.0000 0.8000 0.8000 ( 134 PWs) bands (ev):
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11.1129 11.5992 14.0365 14.9737 15.4981 20.6382 24.9112 26.1314
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k = 0.0000 0.9000 0.9000 ( 130 PWs) bands (ev):
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10.7063 11.3473 15.0167 15.3061 15.6444 18.8427 25.6022 28.7624
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k = 0.0000 1.0000 1.0000 ( 126 PWs) bands (ev):
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10.5549 11.2509 15.4383 15.6939 15.6939 17.8939 25.5604 30.9399
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k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
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5.7812 13.3597 13.3597 13.3597 14.6046 14.6046 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 13.2390 13.4548 13.4548 14.5662 14.5662 38.4625 41.3979
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k = 0.2000 0.2000 0.2000 ( 138 PWs) bands (ev):
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7.3675 12.9854 13.5945 13.5945 14.5925 14.5925 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 12.9623 13.5192 13.5192 14.9109 14.9109 28.3278 39.5353
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k = 0.4000 0.4000 0.4000 ( 144 PWs) bands (ev):
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10.1621 13.3582 13.3582 13.8863 15.3030 15.3030 24.0407 38.6352
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k = 0.5000 0.5000 0.5000 ( 138 PWs) bands (ev):
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10.4368 13.2878 13.2878 14.9691 15.4705 15.4705 21.9460 38.2873
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Writing output data file ni.save/
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init_run : 0.22s CPU 0.23s WALL ( 1 calls)
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electrons : 0.81s CPU 0.90s 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 0.01s WALL ( 1 calls)
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hinit0 : 0.20s CPU 0.20s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.81s CPU 0.89s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
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newd : 0.01s 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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ppcg_k : 0.78s CPU 0.85s WALL ( 56 calls)
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wfcrot : 0.02s CPU 0.04s WALL ( 56 calls)
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Called by sum_band:
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Called by ppcg_*:
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h_psi : 0.36s CPU 0.40s WALL ( 1040 calls)
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s_psi : 0.02s CPU 0.03s WALL ( 1040 calls)
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cdiaghg : 0.03s CPU 0.02s WALL ( 204 calls)
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Called by h_psi:
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h_psi:pot : 0.36s CPU 0.39s WALL ( 1040 calls)
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h_psi:calbec : 0.02s CPU 0.03s WALL ( 1040 calls)
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vloc_psi : 0.30s CPU 0.33s WALL ( 1040 calls)
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add_vuspsi : 0.04s CPU 0.03s WALL ( 1040 calls)
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General routines
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calbec : 0.02s CPU 0.03s WALL ( 1040 calls)
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fft : 0.00s CPU 0.00s WALL ( 11 calls)
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ffts : 0.00s CPU 0.00s WALL ( 2 calls)
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fftw : 0.26s CPU 0.28s WALL ( 12942 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 ( 112 calls)
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Parallel routines
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fft_scatt_xy : 0.03s CPU 0.04s WALL ( 12955 calls)
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fft_scatt_yz : 0.09s CPU 0.10s WALL ( 12955 calls)
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PWSCF : 2.20s CPU 2.32s WALL
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|
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This run was terminated on: 12:42: 7 26Jul2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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