mirror of https://gitlab.com/QEF/q-e.git
330 lines
14 KiB
Plaintext
330 lines
14 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:58:32
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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/gold.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 PZ NOGX NOGC ( 1 1 0 0 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 Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D 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 408 141 60 7592 1570 445
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Max 409 142 61 7593 1573 448
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Sum 817 283 121 15185 3143 893
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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 1.000000000 0.000000000 0.000000000
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Calculation of q = 1.0000000 0.0000000 0.0000000
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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/gold.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 PZ NOGX NOGC ( 1 1 0 0 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 Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D 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 408 141 60 7592 1570 445
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Max 409 142 61 7593 1573 448
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Sum 817 283 121 15185 3143 893
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Restart in Phonon calculation
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bravais-lattice index = 2
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lattice parameter (alat) = 7.6660 a.u.
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unit-cell volume = 112.6280 (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 = 35.0000 Ry
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charge density cut-off = 400.0000 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 PZ NOGX NOGC ( 1 1 0 0 0 0)
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Non magnetic calculation with spin-orbit
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celldm(1)= 7.66600 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 Au 196.9666 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( 1.0000000 0.0000000 0.0000000 )
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17 Sym.Ops. (with q -> -q+G )
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G cutoff = 595.4398 ( 7593 G-vectors) FFT grid: ( 36, 36, 36)
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G cutoff = 208.4039 ( 1573 G-vectors) smooth grid: ( 24, 24, 24)
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number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0400
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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) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000
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k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
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k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000
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k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
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k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000
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k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
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k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000
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k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
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k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000
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k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
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k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000
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k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
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k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000
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k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
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k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000
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k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
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k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000
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k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
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k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000
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k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500
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k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000
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k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500
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k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000
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k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500
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k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000
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k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500
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k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000
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k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
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k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000
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k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
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k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000
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k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
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k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000
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k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
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k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000
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k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500
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k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000
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k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500
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k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000
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PseudoPot. # 1 for Au read from file:
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/home/pietro/espresso-svn/pseudo/Au.rel-pz-kjpaw.UPF
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MD5 check sum: b956ecb87c50568e3ccd6514a7847638
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Pseudo is Projector augmented-wave + core cor, Zval = 11.0
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Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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Shape of augmentation charge: PSQ
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Using radial grid of 1279 points, 10 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) = 1
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l(6) = 1
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l(7) = 2
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l(8) = 2
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l(9) = 2
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l(10) = 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' To be done
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Representation 2 2 modes -E_u X_5' M_5' To be done
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PHONON : 7.00s CPU 7.06s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 4 total cpu time : 9.2 secs av.it.: 9.2
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thresh= 5.791E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.564E-10
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iter # 5 total cpu time : 11.3 secs av.it.: 8.9
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thresh= 1.251E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.875E-13
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iter # 6 total cpu time : 13.3 secs av.it.: 9.2
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thresh= 7.665E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.126E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 16.9 secs av.it.: 6.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.067E-06
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iter # 2 total cpu time : 20.9 secs av.it.: 10.1
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thresh= 2.251E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.970E-07
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iter # 3 total cpu time : 24.8 secs av.it.: 9.9
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thresh= 6.301E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.139E-10
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iter # 4 total cpu time : 28.7 secs av.it.: 10.2
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thresh= 1.772E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.328E-12
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iter # 5 total cpu time : 32.5 secs av.it.: 9.6
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thresh= 1.152E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-14
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iter # 6 total cpu time : 36.3 secs av.it.: 9.4
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thresh= 1.410E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.982E-16
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End of self-consistent calculation
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Convergence has been achieved
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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 1.000000000 0.000000000 0.000000000
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2 0.000000000 0.000000000 1.000000000
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3 0.000000000 1.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 1.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 2.581181 [THz] = 86.098920 [cm-1]
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freq ( 2) = 2.581181 [THz] = 86.098920 [cm-1]
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freq ( 3) = 4.656633 [THz] = 155.328561 [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) = 86.1 [cm-1] --> E_u X_5' M_5'
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freq ( 3 - 3) = 155.3 [cm-1] --> A_2u X_4' M_4'
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PHONON : 36.01s CPU 36.41s WALL
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INITIALIZATION:
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phq_setup : 0.02s CPU 0.01s WALL ( 1 calls)
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phq_init : 3.41s CPU 3.43s WALL ( 1 calls)
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phq_init : 3.41s CPU 3.43s WALL ( 1 calls)
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set_drhoc : 0.17s CPU 0.17s WALL ( 1 calls)
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init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
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init_us_1 : 1.53s CPU 1.53s WALL ( 2 calls)
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newd : 0.20s CPU 0.21s WALL ( 2 calls)
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drho : 2.95s CPU 2.97s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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phqscf : 29.00s CPU 29.34s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 29.00s CPU 29.34s WALL ( 1 calls)
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solve_linter : 28.79s CPU 29.13s WALL ( 2 calls)
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drhodv : 0.21s CPU 0.21s WALL ( 2 calls)
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phqscf : 29.00s CPU 29.34s WALL ( 1 calls)
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solve_linter : 28.79s CPU 29.13s WALL ( 2 calls)
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solve_linter : 28.79s CPU 29.13s WALL ( 2 calls)
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dvqpsi_us : 0.63s CPU 0.65s WALL ( 40 calls)
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ortho : 0.51s CPU 0.50s WALL ( 300 calls)
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cgsolve : 18.08s CPU 18.27s WALL ( 300 calls)
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incdrhoscf : 1.33s CPU 1.41s WALL ( 300 calls)
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addusddens : 1.72s CPU 1.71s WALL ( 11 calls)
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vpsifft : 1.02s CPU 1.05s WALL ( 260 calls)
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dv_of_drho : 0.03s CPU 0.02s WALL ( 15 calls)
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mix_pot : 0.03s CPU 0.03s WALL ( 9 calls)
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psymdvscf : 0.42s CPU 0.42s WALL ( 9 calls)
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newdq : 1.84s CPU 1.84s WALL ( 9 calls)
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adddvscf : 0.20s CPU 0.22s WALL ( 260 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
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dvqpsi_us : 0.63s CPU 0.65s WALL ( 40 calls)
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dvqpsi_us_on : 0.35s CPU 0.37s WALL ( 40 calls)
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cgsolve : 18.08s CPU 18.27s WALL ( 300 calls)
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ch_psi : 17.76s CPU 17.96s WALL ( 3463 calls)
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ch_psi : 17.76s CPU 17.96s WALL ( 3463 calls)
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h_psi : 13.87s CPU 14.14s WALL ( 3463 calls)
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last : 2.77s CPU 2.72s WALL ( 3463 calls)
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h_psi : 13.87s CPU 14.14s WALL ( 3463 calls)
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add_vuspsi : 0.86s CPU 0.96s WALL ( 3463 calls)
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incdrhoscf : 1.33s CPU 1.41s WALL ( 300 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
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General routines
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calbec : 2.53s CPU 2.49s WALL ( 7986 calls)
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fft : 0.11s CPU 0.13s WALL ( 159 calls)
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ffts : 0.02s CPU 0.02s WALL ( 87 calls)
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fftw : 12.57s CPU 12.85s WALL ( 164740 calls)
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davcio : 0.05s CPU 0.08s WALL ( 1464 calls)
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write_rec : 0.02s CPU 0.02s WALL ( 11 calls)
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PHONON : 36.01s CPU 36.41s WALL
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This run was terminated on: 14:59: 8 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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