mirror of https://gitlab.com/QEF/q-e.git
467 lines
18 KiB
Plaintext
467 lines
18 KiB
Plaintext
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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:19: 4
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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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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/ni_so.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 PBX PBC ( 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 112 40 15 1604 351 82
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Max 113 41 16 1607 354 83
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Sum 451 163 61 6423 1411 331
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Check: negative/imaginary core charge= -0.000003 0.000000
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Calculation of q = 0.0000000 0.0000000 1.0000000
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 112 40 21 1604 351 132
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Max 113 41 22 1607 354 135
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Sum 451 163 85 6423 1411 531
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Title:
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phonons of Ni at X
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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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number of electrons = 10.00
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number of Kohn-Sham states= 18
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kinetic-energy cutoff = 27.0000 Ry
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charge density cutoff = 300.0000 Ry
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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Noncollinear calculation with spin-orbit
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celldm(1)= 6.650000 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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./Ni.rel-pbe-nd-rrkjus.UPF
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MD5 check sum: 7e778555a9140027a2981034861e5d4c
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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 1195 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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atomic species valence mass pseudopotential
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Ni 10.00 58.69340 Ni( 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 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 216 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27)
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Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 1.63Mb
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Estimated total allocated dynamical RAM > 6.51Mb
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Check: negative/imaginary core charge= -0.000003 0.000000
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/_ph0/ni_so.save/charge-density.dat
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Starting wfc are 12 atomic + 6 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-10, avg # of iterations = 13.9
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total cpu time spent up to now is 27.6 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 14.2641 ev
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Writing output data file ni_so.save
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Fixed quantization axis for GGA: 1.000000 0.000000 -0.000000
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phonons of Ni at X
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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 PBX PBC ( 1 4 3 4 0 0)
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Noncollinear calculation with spin-orbit
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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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8 Sym.Ops. (no q -> -q+G )
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G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
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number of k points= 216 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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PseudoPot. # 1 for Ni read from file:
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./Ni.rel-pbe-nd-rrkjus.UPF
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MD5 check sum: 7e778555a9140027a2981034861e5d4c
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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 1195 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_2h (mmm) point group:
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Atomic displacements:
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There are 3 irreducible representations
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Representation 1 1 modes -B_1u To be done
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Representation 2 1 modes -B_2u To be done
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Representation 3 1 modes -B_3u To be done
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Alpha used in Ewald sum = 2.8000
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PHONON : 30.95s CPU 44.13s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 48.9 secs av.it.: 5.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.428E-05
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iter # 2 total cpu time : 53.3 secs av.it.: 8.5
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thresh= 7.367E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.157E-05
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iter # 3 total cpu time : 56.9 secs av.it.: 7.9
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thresh= 5.619E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.066E-09
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iter # 4 total cpu time : 60.6 secs av.it.: 8.2
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thresh= 5.537E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.018E-11
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iter # 5 total cpu time : 64.1 secs av.it.: 7.7
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thresh= 6.339E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.249E-12
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iter # 6 total cpu time : 67.7 secs av.it.: 7.8
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thresh= 1.118E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-14
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iter # 7 total cpu time : 71.4 secs av.it.: 8.1
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thresh= 1.547E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.158E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 76.3 secs av.it.: 4.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.421E-06
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iter # 2 total cpu time : 80.2 secs av.it.: 8.5
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thresh= 2.534E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.441E-07
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iter # 3 total cpu time : 83.9 secs av.it.: 8.4
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thresh= 4.941E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.989E-10
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iter # 4 total cpu time : 87.5 secs av.it.: 8.1
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thresh= 3.161E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.563E-12
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iter # 5 total cpu time : 90.9 secs av.it.: 7.7
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thresh= 2.359E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.457E-13
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iter # 6 total cpu time : 94.6 secs av.it.: 7.9
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thresh= 6.676E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.586E-14
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iter # 7 total cpu time : 98.5 secs av.it.: 8.1
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thresh= 1.608E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.845E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 3
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Self-consistent Calculation
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iter # 1 total cpu time : 103.6 secs av.it.: 4.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.421E-06
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iter # 2 total cpu time : 107.6 secs av.it.: 8.5
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thresh= 2.534E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.440E-07
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iter # 3 total cpu time : 111.6 secs av.it.: 8.4
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thresh= 4.939E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.898E-10
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iter # 4 total cpu time : 115.3 secs av.it.: 8.0
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thresh= 3.146E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.908E-12
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iter # 5 total cpu time : 118.8 secs av.it.: 7.7
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thresh= 1.977E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.441E-13
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iter # 6 total cpu time : 122.3 secs av.it.: 7.9
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thresh= 4.940E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.510E-14
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iter # 7 total cpu time : 126.0 secs av.it.: 8.1
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thresh= 1.229E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-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 = 2
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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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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) = 6.196850 [THz] = 206.704656 [cm-1]
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freq ( 2) = 6.204898 [THz] = 206.973124 [cm-1]
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freq ( 3) = 8.470139 [THz] = 282.533420 [cm-1]
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**************************************************************************
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Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group:
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freq ( 1 - 1) = 206.7 [cm-1] --> B_2u
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freq ( 2 - 2) = 207.0 [cm-1] --> B_3u
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freq ( 3 - 3) = 282.5 [cm-1] --> B_1u
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init_run : 0.51s CPU 0.64s WALL ( 1 calls)
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electrons : 16.80s CPU 26.93s 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 : 0.02s CPU 0.03s WALL ( 1 calls)
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Called by electrons:
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c_bands : 16.80s CPU 26.92s WALL ( 1 calls)
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v_of_rho : 0.03s CPU 0.05s WALL ( 2 calls)
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newd : 0.36s CPU 0.47s WALL ( 2 calls)
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Called by c_bands:
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init_us_2 : 0.18s CPU 0.17s WALL ( 3240 calls)
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cegterg : 15.74s CPU 25.27s WALL ( 221 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 29.46s CPU 41.76s WALL ( 24457 calls)
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s_psi : 11.72s CPU 13.41s WALL ( 47747 calls)
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g_psi : 0.01s CPU 0.04s WALL ( 2998 calls)
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cdiaghg : 6.16s CPU 9.27s WALL ( 3214 calls)
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Called by h_psi:
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h_psi:pot : 29.31s CPU 41.61s WALL ( 24457 calls)
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h_psi:calbec : 3.97s CPU 5.65s WALL ( 24457 calls)
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vloc_psi : 20.36s CPU 30.17s WALL ( 24457 calls)
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add_vuspsi : 4.89s CPU 5.70s WALL ( 24457 calls)
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General routines
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calbec : 9.24s CPU 13.29s WALL ( 53147 calls)
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fft : 0.36s CPU 0.80s WALL ( 1132 calls)
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ffts : 0.01s CPU 0.01s WALL ( 524 calls)
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fftw : 18.78s CPU 28.84s WALL ( 1166464 calls)
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interpolate : 0.02s CPU 0.06s WALL ( 188 calls)
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davcio : 0.22s CPU 0.28s WALL ( 12387 calls)
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Parallel routines
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fft_scatter : 10.26s CPU 18.82s WALL ( 1168120 calls)
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PHONON : 1m32.36s CPU 2m 6.54s WALL
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INITIALIZATION:
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phq_setup : 0.10s CPU 0.12s WALL ( 1 calls)
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phq_init : 12.26s CPU 14.85s WALL ( 1 calls)
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phq_init : 12.26s CPU 14.85s WALL ( 1 calls)
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set_drhoc : 0.16s CPU 0.16s WALL ( 3 calls)
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init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
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init_us_1 : 0.62s CPU 0.84s WALL ( 2 calls)
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newd : 0.36s CPU 0.47s WALL ( 2 calls)
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dvanqq : 0.42s CPU 0.48s WALL ( 1 calls)
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drho : 10.00s CPU 12.11s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 1.61s CPU 1.99s WALL ( 1 calls)
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phqscf : 61.40s CPU 82.39s WALL ( 1 calls)
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dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls)
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phqscf : 61.40s CPU 82.39s WALL ( 1 calls)
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solve_linter : 60.34s CPU 81.05s WALL ( 3 calls)
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drhodv : 1.05s CPU 1.34s WALL ( 3 calls)
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dynmat0 : 1.61s CPU 1.99s WALL ( 1 calls)
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dynmat_us : 1.46s CPU 1.77s WALL ( 1 calls)
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d2ionq : 0.01s CPU 0.01s WALL ( 1 calls)
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dynmatcc : 0.14s CPU 0.19s WALL ( 1 calls)
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dynmat_us : 1.46s CPU 1.77s WALL ( 1 calls)
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addusdynmat : 0.03s CPU 0.03s WALL ( 1 calls)
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phqscf : 61.40s CPU 82.39s WALL ( 1 calls)
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solve_linter : 60.34s CPU 81.05s WALL ( 3 calls)
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solve_linter : 60.34s CPU 81.05s WALL ( 3 calls)
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dvqpsi_us : 4.86s CPU 5.58s WALL ( 324 calls)
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ortho : 2.66s CPU 4.36s WALL ( 2268 calls)
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cgsolve : 42.05s CPU 57.17s WALL ( 2268 calls)
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incdrhoscf : 2.98s CPU 4.18s WALL ( 2268 calls)
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addusddens : 1.50s CPU 1.81s WALL ( 24 calls)
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vpsifft : 1.80s CPU 2.46s WALL ( 1944 calls)
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dv_of_drho : 0.28s CPU 0.36s WALL ( 21 calls)
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mix_pot : 0.03s CPU 0.06s WALL ( 21 calls)
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psymdvscf : 0.26s CPU 0.29s WALL ( 21 calls)
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newdq : 1.30s CPU 1.55s WALL ( 21 calls)
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adddvscf : 1.53s CPU 1.73s WALL ( 1944 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
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dvqpsi_us : 4.86s CPU 5.58s WALL ( 324 calls)
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dvqpsi_us_on : 4.43s CPU 4.96s WALL ( 324 calls)
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cgsolve : 42.05s CPU 57.17s WALL ( 2268 calls)
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ch_psi : 40.41s CPU 54.06s WALL ( 21022 calls)
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ch_psi : 40.41s CPU 54.06s WALL ( 21022 calls)
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h_psi : 29.46s CPU 41.76s WALL ( 24457 calls)
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last : 11.15s CPU 15.55s WALL ( 21022 calls)
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h_psi : 29.46s CPU 41.76s WALL ( 24457 calls)
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add_vuspsi : 4.89s CPU 5.70s WALL ( 24457 calls)
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incdrhoscf : 2.98s CPU 4.18s WALL ( 2268 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
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General routines
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calbec : 9.24s CPU 13.29s WALL ( 53147 calls)
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fft : 0.36s CPU 0.80s WALL ( 1132 calls)
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ffts : 0.01s CPU 0.01s WALL ( 524 calls)
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fftw : 18.78s CPU 28.84s WALL ( 1166464 calls)
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davcio : 0.22s CPU 0.28s WALL ( 12387 calls)
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write_rec : 0.04s CPU 0.08s WALL ( 24 calls)
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PHONON : 1m32.36s CPU 2m 6.54s WALL
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This run was terminated on: 13:21:11 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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