mirror of https://gitlab.com/QEF/q-e.git
345 lines
15 KiB
Plaintext
345 lines
15 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:40
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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/fe.save/
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file Fe.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 76 38 16 841 301 91
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Max 78 39 17 842 302 93
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Sum 307 155 67 3367 1205 369
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bravais-lattice index = 3
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 70.9958 (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 = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 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 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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/home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
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MD5 check sum: 2e083728ad07023434bc1cc596eb954d
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 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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Fe 8.00 55.84700 Fe( 1.00)
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16 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 Fe 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: 3367 G-vectors FFT dimensions: ( 24, 24, 24)
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Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 1.06Mb
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Estimated total allocated dynamical RAM > 4.26Mb
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000013 0.000000
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/fe.save/charge-density.dat
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Starting wfc are 12 randomized atomic wfcs + 4 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 24.8
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total cpu time spent up to now is 2.4 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev):
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5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362
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14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525
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k = 0.0000 0.0000 0.1000 ( 145 PWs) bands (ev):
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5.6601 6.4331 11.7300 11.7300 11.7949 13.3924 13.5454 14.7246
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14.7246 14.8075 16.4313 16.6250 38.6082 39.2626 39.6020 39.6020
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k = 0.0000 0.0000 0.2000 ( 148 PWs) bands (ev):
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6.3036 7.0833 11.7407 11.7407 11.9804 13.0723 13.6680 14.7090
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14.7090 15.0156 16.0269 16.7723 36.7279 37.5581 38.8513 38.8513
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k = 0.0000 0.0000 0.3000 ( 148 PWs) bands (ev):
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7.2917 8.0976 11.8007 11.8007 12.2725 12.5742 13.8672 14.7382
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14.7382 15.3442 15.4033 16.9806 35.0348 36.0467 37.0955 37.0955
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k = 0.0000 0.0000 0.4000 ( 152 PWs) bands (ev):
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8.4527 9.3487 11.9503 11.9546 11.9546 12.6461 14.2041 14.6329
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14.8707 14.8707 15.7658 17.2413 33.6942 34.8195 34.8195 34.8894
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k = 0.0000 0.0000 0.5000 ( 144 PWs) bands (ev):
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9.4491 10.5969 11.2675 12.2381 12.2382 13.0673 13.8035 14.9150
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15.1548 15.1548 16.2433 17.6651 32.4506 32.4506 32.7002 33.8750
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k = 0.0000 0.0000 0.6000 ( 152 PWs) bands (ev):
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9.9021 10.5972 11.4732 12.6639 12.6639 13.0028 13.4959 15.6146
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15.6146 16.3272 16.7317 18.5595 30.1681 30.1682 31.5542 31.5542
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k = 0.0000 0.0000 0.7000 ( 144 PWs) bands (ev):
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9.8286 10.0054 11.7508 12.3060 13.2093 13.2094 13.8893 16.2378
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16.2378 17.1818 18.4379 20.1751 28.1104 28.1104 29.4065 29.4065
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k = 0.0000 0.0000 0.8000 ( 144 PWs) bands (ev):
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9.5311 9.5450 11.6227 11.7701 13.7985 13.7985 14.2058 16.9537
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16.9537 17.5455 20.9600 22.3495 26.4056 26.4056 27.5642 27.5642
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k = 0.0000 0.0000 0.9000 ( 148 PWs) bands (ev):
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9.2540 9.2598 11.4112 11.4337 14.2864 14.2864 14.4112 17.5914
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17.5914 17.7822 23.4738 24.5844 25.2367 25.2367 26.2379 26.2379
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k = 0.0000 0.0000 1.0000 ( 164 PWs) bands (ev):
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9.1545 9.1545 11.3192 11.3193 14.4821 14.4822 14.4822 17.8642
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17.8643 17.8643 24.8114 24.8114 24.8114 25.7334 25.7334 25.7334
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k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev):
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5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362
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14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525
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k = 0.0000 0.1000 0.1000 ( 146 PWs) bands (ev):
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5.8774 6.6526 11.6056 11.7187 11.9803 13.3798 13.5132 14.5800
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14.6938 15.0113 16.4189 16.5845 37.6143 38.4548 39.1853 39.5874
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k = 0.0000 0.2000 0.2000 ( 152 PWs) bands (ev):
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7.0755 7.8897 11.2861 11.6486 12.6666 13.2221 13.5514 14.1869
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14.4463 15.7754 16.2586 16.6349 33.3778 34.6115 37.3445 38.0461
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k = 0.0000 0.3000 0.3000 ( 156 PWs) bands (ev):
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8.4475 9.5457 10.9090 11.9261 13.2784 13.5985 13.6206 13.7293
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14.1832 16.3724 16.7304 16.8303 28.7064 30.2417 35.2436 35.9136
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k = 0.0000 0.4000 0.4000 ( 152 PWs) bands (ev):
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8.9393 10.6170 10.6917 13.2987 13.3791 13.6559 13.6953 14.4418
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14.7946 16.5522 16.8371 17.8077 24.5234 26.4017 33.7639 34.3764
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k = 0.0000 0.5000 0.5000 ( 150 PWs) bands (ev):
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8.9469 10.5083 10.9321 13.2496 13.4555 13.7286 14.7912 14.9239
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15.6592 16.5749 16.8856 18.2210 22.4226 24.6180 33.2384 33.8247
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k = 0.0000 0.6000 0.6000 ( 152 PWs) bands (ev):
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8.9393 10.6170 10.6917 13.2987 13.3791 13.6559 13.6953 14.4418
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14.7946 16.5522 16.8371 17.8077 24.5234 26.4017 33.7639 34.3764
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k = 0.0000 0.7000 0.7000 ( 156 PWs) bands (ev):
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8.4475 9.5457 10.9090 11.9261 13.2784 13.5985 13.6206 13.7293
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14.1832 16.3724 16.7304 16.8303 28.7064 30.2417 35.2436 35.9136
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k = 0.0000 0.8000 0.8000 ( 152 PWs) bands (ev):
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7.0755 7.8897 11.2861 11.6486 12.6666 13.2221 13.5514 14.1869
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14.4463 15.7754 16.2586 16.6349 33.3778 34.6115 37.3445 38.0461
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k = 0.0000 0.9000 0.9000 ( 146 PWs) bands (ev):
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5.8774 6.6526 11.6056 11.7187 11.9803 13.3798 13.5132 14.5800
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14.6938 15.0113 16.4189 16.5845 37.6143 38.4548 39.1853 39.5874
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k = 0.0000 1.0000 1.0000 ( 141 PWs) bands (ev):
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5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362
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14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525
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k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev):
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5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362
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14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525
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k = 0.1000 0.1000 0.1000 ( 153 PWs) bands (ev):
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6.0909 6.8690 11.5880 11.5880 12.1716 13.4320 13.4320 14.5434
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14.5434 15.2169 16.4862 16.4862 37.4580 37.4580 38.3295 38.3295
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k = 0.2000 0.2000 0.2000 ( 150 PWs) bands (ev):
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7.8190 8.6657 11.1532 11.1532 13.4255 13.4255 13.4647 13.9491
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13.9491 16.5037 16.5037 16.5702 33.3006 33.3006 34.4832 34.4833
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k = 0.3000 0.3000 0.3000 ( 153 PWs) bands (ev):
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9.8520 10.6937 10.6937 11.0281 13.3030 13.3031 13.5679 13.5680
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15.6666 16.6975 16.6976 18.6046 29.3737 29.3737 30.7751 30.7751
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k = 0.4000 0.4000 0.4000 ( 149 PWs) bands (ev):
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10.5408 10.5408 10.9578 12.8249 12.9948 12.9948 13.7144 13.7144
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16.8760 16.8760 19.1006 21.4175 26.0966 26.0966 27.6929 27.6968
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k = 0.5000 0.5000 0.5000 ( 152 PWs) bands (ev):
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10.7357 10.7357 10.7357 13.0635 13.0635 13.0635 13.7714 13.7714
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16.9403 16.9403 23.5806 23.5806 23.5806 25.3546 25.3546 25.3546
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Writing output data file fe.save
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init_run : 0.13s CPU 0.16s WALL ( 1 calls)
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electrons : 1.82s CPU 1.97s 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 : 1.82s CPU 1.97s 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 : 0.01s CPU 0.00s WALL ( 28 calls)
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cegterg : 1.74s CPU 1.90s WALL ( 48 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.56s CPU 0.60s WALL ( 771 calls)
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s_psi : 0.04s CPU 0.04s WALL ( 771 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 695 calls)
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cdiaghg : 0.80s CPU 0.87s WALL ( 723 calls)
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Called by h_psi:
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h_psi:pot : 0.56s CPU 0.60s WALL ( 771 calls)
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h_psi:calbec : 0.05s CPU 0.05s WALL ( 771 calls)
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vloc_psi : 0.46s CPU 0.50s WALL ( 771 calls)
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add_vuspsi : 0.05s CPU 0.05s WALL ( 771 calls)
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General routines
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calbec : 0.05s CPU 0.05s WALL ( 771 calls)
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fft : 0.01s CPU 0.01s WALL ( 15 calls)
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ffts : 0.00s CPU 0.00s WALL ( 4 calls)
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fftw : 0.34s CPU 0.37s WALL ( 27272 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 4 calls)
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davcio : 0.00s CPU 0.00s WALL ( 28 calls)
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Parallel routines
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fft_scatter : 0.14s CPU 0.15s WALL ( 27291 calls)
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PWSCF : 2.31s CPU 2.54s WALL
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This run was terminated on: 15: 8:43 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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