mirror of https://gitlab.com/QEF/q-e.git
292 lines
13 KiB
Plaintext
292 lines
13 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:57:46
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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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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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/_ph0/nickel.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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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 225 81 42 3210 705 264
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Max 226 82 43 3213 706 267
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Sum 451 163 85 6423 1411 531
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Generating pointlists ...
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new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000020 0.000000
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1 / 1 q-points for this run, from 1 to 1:
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 1.000000000
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Calculation of q = 0.0000000 0.0000000 1.0000000
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Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/_ph0/nickel.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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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 225 81 42 3210 705 264
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Max 226 82 43 3213 706 267
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Sum 451 163 85 6423 1411 531
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Generating pointlists ...
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Check: negative/imaginary core charge= -0.000020 0.000000
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Restart after Phonon calculation
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6500 a.u.
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unit-cell volume = 73.5199 (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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kinetic-energy cut-off = 27.0000 Ry
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charge density cut-off = 300.0000 Ry
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convergence threshold = 1.0E-14
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 1.0000000 )
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17 Sym.Ops. (with q -> -q+G )
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G cutoff = 336.0507 ( 3213 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 120.9783 ( 705 G-vectors) smooth grid: ( 15, 15, 15)
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number of k points= 80 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
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k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
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k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
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k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
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k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
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k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
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k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
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k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
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k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
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k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
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k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
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k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
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k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
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k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
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k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
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k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
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k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
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k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
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k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
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k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
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k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000
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k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000
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k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000
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k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000
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k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000
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k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000
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k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500
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k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000
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k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
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k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
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k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
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k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
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k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
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k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
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k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
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k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
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k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500
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k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000
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k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000
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k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000
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k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
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k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
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k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
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k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
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k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
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k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
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k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
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k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
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k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
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k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
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k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
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k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
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k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
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k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
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k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
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k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
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k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
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k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
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k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
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k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
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k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000
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k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000
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k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000
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k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000
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k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000
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k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000
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k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500
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k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000
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k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
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k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
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k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
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k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
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k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
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k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
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k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
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k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
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k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500
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k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000
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k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000
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k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000
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PseudoPot. # 1 for Ni read from file:
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/home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF
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MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
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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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Mode symmetry, D_4h(4/mmm) point group:
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 1 modes -A_2u X_4' M_4' Done
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Representation 2 2 modes -E_u X_5' M_5' Done
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PHONON : 1.22s CPU 1.25s WALL
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Number of q in the star = 3
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List of q in the star:
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1 0.000000000 0.000000000 1.000000000
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2 0.000000000 1.000000000 0.000000000
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3 1.000000000 0.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 1.000000000 )
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**************************************************************************
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freq ( 1) = 6.545889 [THz] = 218.347338 [cm-1]
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freq ( 2) = 6.545889 [THz] = 218.347338 [cm-1]
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freq ( 3) = 8.924083 [THz] = 297.675365 [cm-1]
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**************************************************************************
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Mode symmetry, D_4h(4/mmm) point group:
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freq ( 1 - 2) = 218.3 [cm-1] --> E_u X_5' M_5'
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freq ( 3 - 3) = 297.7 [cm-1] --> A_2u X_4' M_4'
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PHONON : 1.22s CPU 1.25s WALL
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INITIALIZATION:
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phq_setup : 0.10s CPU 0.11s WALL ( 1 calls)
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init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
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init_us_1 : 0.66s CPU 0.66s WALL ( 2 calls)
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newd : 0.02s CPU 0.02s WALL ( 2 calls)
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DYNAMICAL MATRIX:
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phqscf : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.00s CPU 0.00s WALL ( 1 calls)
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General routines
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fft : 0.00s CPU 0.01s WALL ( 50 calls)
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ffts : 0.00s CPU 0.00s WALL ( 2 calls)
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PHONON : 1.22s CPU 1.25s WALL
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This run was terminated on: 14:57:48 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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