mirror of https://gitlab.com/QEF/q-e.git
511 lines
20 KiB
Plaintext
511 lines
20 KiB
Plaintext
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Program PHONON v.6.5 starts on 15Jul2020 at 16:55:31
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Fft bands division: nmany = 1
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Reading xml data from directory:
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/u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/ni_so.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 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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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 core charge= -0.000003
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Reading collected, re-writing distributed wavefunctions
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Phonon calculation in the non-collinear magnetic case;
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please cite A. Urru and A. Dal Corso, Phys. Rev. B 100,
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045115 (2019) for the theoretical background.
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Calculation of q = 0.0000000 0.0000000 0.5000000
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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 112 40 18 1604 351 102
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Max 113 41 19 1607 354 104
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Sum 451 163 73 6423 1411 411
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Title:
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phonons of Ni at X/2
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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= PBE
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( 1 4 3 4 0 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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/u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/pseudo/Ni.rel-pbe-nd-rrkjus.UPF
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MD5 check sum: fcfb7b43bd341ffe689acf079023b8ab
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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= 864 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 > 20.08 MB
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Estimated total dynamical RAM > 80.34 MB
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Check: negative core charge= -0.000003
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The potential is recalculated from file :
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/u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/_ph0/ni_so.save/charge-density
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Starting wfcs are 12 atomic + 6 random wfcs
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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 = 13.8
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total cpu time spent up to now is 86.9 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 /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/_ph0/ni_so.save/
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phonons of Ni at X/2
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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= PBE
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( 1 4 3 4 0 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 0.5000000 )
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4 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= 864 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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PseudoPot. # 1 for Ni read from file:
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/u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/pseudo/Ni.rel-pbe-nd-rrkjus.UPF
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MD5 check sum: fcfb7b43bd341ffe689acf079023b8ab
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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, C_2v (mm2) 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 - To be done
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Representation 2 1 modes - To be done
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Representation 3 1 modes - To be done
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Alpha used in Ewald sum = 2.8000
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PHONON : 1m50.16s CPU 1m57.61s 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 : 135.0 secs av.it.: 6.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.817E-02
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iter # 2 total cpu time : 149.0 secs av.it.: 9.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.075E+01
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iter # 3 total cpu time : 166.8 secs av.it.: 9.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.159E-02
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iter # 4 total cpu time : 185.5 secs av.it.: 7.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.076E-02
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iter # 5 total cpu time : 201.0 secs av.it.: 6.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-04
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iter # 6 total cpu time : 212.1 secs av.it.: 6.3
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thresh= 1.283E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.791E-07
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iter # 7 total cpu time : 226.5 secs av.it.: 6.6
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thresh= 4.232E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.227E-10
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iter # 8 total cpu time : 237.5 secs av.it.: 6.7
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thresh= 2.868E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.339E-12
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iter # 9 total cpu time : 251.3 secs av.it.: 7.4
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thresh= 2.709E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.752E-12
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iter # 10 total cpu time : 262.8 secs av.it.: 6.5
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thresh= 1.659E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.518E-13
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iter # 11 total cpu time : 280.1 secs av.it.: 6.7
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thresh= 3.896E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.812E-13
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iter # 12 total cpu time : 290.6 secs av.it.: 6.0
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thresh= 4.257E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.748E-14
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iter # 13 total cpu time : 304.3 secs av.it.: 6.5
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thresh= 2.179E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.059E-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 : 317.6 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.806E-04
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iter # 2 total cpu time : 331.3 secs av.it.: 9.2
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thresh= 1.951E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.228E-01
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iter # 3 total cpu time : 350.5 secs av.it.: 7.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.577E-04
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iter # 4 total cpu time : 363.6 secs av.it.: 7.1
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thresh= 2.139E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.191E-04
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iter # 5 total cpu time : 375.7 secs av.it.: 6.4
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thresh= 2.488E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.753E-06
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iter # 6 total cpu time : 390.3 secs av.it.: 6.4
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thresh= 2.398E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-08
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iter # 7 total cpu time : 404.5 secs av.it.: 6.8
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thresh= 1.581E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.705E-10
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iter # 8 total cpu time : 417.9 secs av.it.: 7.3
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thresh= 1.306E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.048E-12
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iter # 9 total cpu time : 430.7 secs av.it.: 7.5
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thresh= 2.012E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.336E-13
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iter # 10 total cpu time : 447.5 secs av.it.: 7.0
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thresh= 5.775E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.811E-14
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iter # 11 total cpu time : 463.1 secs av.it.: 7.4
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thresh= 2.610E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.201E-14
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iter # 12 total cpu time : 481.7 secs av.it.: 7.7
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thresh= 1.096E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.292E-15
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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 : 503.4 secs av.it.: 4.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.224E-06
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iter # 2 total cpu time : 519.6 secs av.it.: 8.5
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thresh= 2.055E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.689E-08
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iter # 3 total cpu time : 533.2 secs av.it.: 8.7
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thresh= 2.586E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.009E-09
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iter # 4 total cpu time : 545.9 secs av.it.: 8.5
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thresh= 4.482E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E-10
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iter # 5 total cpu time : 558.7 secs av.it.: 8.4
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thresh= 1.281E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.132E-12
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iter # 6 total cpu time : 574.3 secs av.it.: 8.4
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thresh= 1.460E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.088E-13
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iter # 7 total cpu time : 588.5 secs av.it.: 8.2
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thresh= 6.394E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.846E-14
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iter # 8 total cpu time : 609.7 secs av.it.: 8.9
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thresh= 2.418E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.818E-15
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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 = 4
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List of q in the star:
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1 0.000000000 0.000000000 0.500000000
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2 0.000000000 -0.500000000 0.000000000
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3 0.000000000 0.500000000 0.000000000
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4 0.000000000 0.000000000 -0.500000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.500000000 )
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**************************************************************************
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freq ( 1) = 4.562872 [THz] = 152.201038 [cm-1]
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freq ( 2) = 4.566013 [THz] = 152.305789 [cm-1]
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freq ( 3) = 6.727463 [THz] = 224.403996 [cm-1]
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**************************************************************************
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Mode symmetry, C_2v (mm2) [C_s (m) ] magnetic point group:
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freq ( 1- 1) = 152.2 [cm-1] --> B_1 D_3 S_3
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freq ( 2- 2) = 152.3 [cm-1] --> A_1 D_1 S_1
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freq ( 3- 3) = 224.4 [cm-1] --> B_2 D_4 S_4
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init_run : 0.54s CPU 0.55s WALL ( 1 calls)
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electrons : 79.71s CPU 86.34s 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 0.02s WALL ( 1 calls)
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hinit0 : 0.39s CPU 0.39s WALL ( 1 calls)
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Called by electrons:
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c_bands : 79.67s CPU 86.31s WALL ( 1 calls)
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v_of_rho : 0.03s CPU 0.03s WALL ( 2 calls)
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newd : 0.35s CPU 0.38s WALL ( 3 calls)
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Called by c_bands:
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init_us_2 : 0.35s CPU 0.39s WALL ( 9504 calls)
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cegterg : 71.82s CPU 77.25s WALL ( 883 calls)
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Called by *egterg:
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cdiaghg : 19.88s CPU 20.22s WALL ( 12814 calls)
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h_psi : 314.83s CPU 348.08s WALL ( 146027 calls)
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s_psi : 29.48s CPU 31.93s WALL ( 292613 calls)
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g_psi : 0.25s CPU 0.25s WALL ( 11950 calls)
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Called by h_psi:
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h_psi:calbec : 10.73s CPU 11.98s WALL ( 146027 calls)
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vloc_psi : 285.62s CPU 315.65s WALL ( 146027 calls)
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add_vuspsi : 16.65s CPU 18.54s WALL ( 146027 calls)
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General routines
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calbec : 24.30s CPU 26.68s WALL ( 316589 calls)
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fft : 0.96s CPU 1.00s WALL ( 1796 calls)
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ffts : 0.11s CPU 0.12s WALL ( 1592 calls)
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fftw : 308.12s CPU 342.31s WALL ( 6745288 calls)
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interpolate : 0.10s CPU 0.11s WALL ( 284 calls)
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davcio : 1.34s CPU 4.86s WALL ( 74058 calls)
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Parallel routines
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fft_scatt_xy : 20.55s CPU 22.16s WALL ( 6748676 calls)
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fft_scatt_yz : 124.75s CPU 137.37s WALL ( 6748676 calls)
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PHONON : 9m15.19s CPU 10m11.96s WALL
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INITIALIZATION:
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phq_setup : 0.20s CPU 0.22s WALL ( 1 calls)
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phq_init : 27.96s CPU 28.31s WALL ( 1 calls)
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phq_init : 27.96s CPU 28.31s WALL ( 1 calls)
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set_drhoc : 0.19s CPU 0.19s WALL ( 3 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
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init_us_1 : 0.70s CPU 0.71s WALL ( 2 calls)
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newd : 0.35s CPU 0.38s WALL ( 3 calls)
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dvanqq : 0.37s CPU 0.37s WALL ( 1 calls)
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drho : 23.43s CPU 23.69s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 3.79s CPU 3.83s WALL ( 1 calls)
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phqscf : 445.02s CPU 493.88s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls)
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phqscf : 445.02s CPU 493.88s WALL ( 1 calls)
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solve_linter : 440.86s CPU 489.47s WALL ( 3 calls)
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drhodv : 4.15s CPU 4.27s WALL ( 3 calls)
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dynmat0 : 3.79s CPU 3.83s WALL ( 1 calls)
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dynmat_us : 3.65s CPU 3.68s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmatcc : 0.14s CPU 0.15s WALL ( 1 calls)
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dynmat_us : 3.65s CPU 3.68s WALL ( 1 calls)
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|
addusdynmat : 0.05s CPU 0.05s WALL ( 1 calls)
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|
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phqscf : 445.02s CPU 493.88s WALL ( 1 calls)
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|
solve_linter : 440.86s CPU 489.47s WALL ( 3 calls)
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|
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|
solve_linter : 440.86s CPU 489.47s WALL ( 3 calls)
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|
dvqpsi_us : 14.86s CPU 15.51s WALL ( 1296 calls)
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|
ortho : 11.96s CPU 12.29s WALL ( 14256 calls)
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|
cgsolve : 330.94s CPU 363.49s WALL ( 14256 calls)
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|
incdrhoscf : 36.14s CPU 40.34s WALL ( 14256 calls)
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|
addusddens : 1.83s CPU 1.84s WALL ( 36 calls)
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|
vpsifft : 27.68s CPU 31.67s WALL ( 12960 calls)
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|
dv_of_drho : 0.49s CPU 0.50s WALL ( 33 calls)
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|
mix_pot : 0.36s CPU 2.81s WALL ( 33 calls)
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|
psymdvscf : 0.14s CPU 0.15s WALL ( 33 calls)
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|
newdq : 4.23s CPU 4.25s WALL ( 66 calls)
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|
adddvscf : 8.14s CPU 8.80s WALL ( 12960 calls)
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|
drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
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|
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dvqpsi_us : 14.86s CPU 15.51s WALL ( 1296 calls)
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|
dvqpsi_us_on : 10.53s CPU 10.61s WALL ( 1296 calls)
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|
|
|
cgsolve : 330.94s CPU 363.49s WALL ( 14256 calls)
|
|
ch_psi : 322.12s CPU 354.13s WALL ( 132330 calls)
|
|
|
|
ch_psi : 322.12s CPU 354.13s WALL ( 132330 calls)
|
|
h_psi : 314.83s CPU 348.08s WALL ( 146027 calls)
|
|
last : 37.93s CPU 40.65s WALL ( 132330 calls)
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|
|
|
h_psi : 314.83s CPU 348.08s WALL ( 146027 calls)
|
|
add_vuspsi : 16.65s CPU 18.54s WALL ( 146027 calls)
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|
|
|
incdrhoscf : 36.14s CPU 40.34s WALL ( 14256 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
|
|
General routines
|
|
calbec : 24.30s CPU 26.68s WALL ( 316589 calls)
|
|
fft : 0.96s CPU 1.00s WALL ( 1796 calls)
|
|
ffts : 0.11s CPU 0.12s WALL ( 1592 calls)
|
|
fftw : 308.12s CPU 342.31s WALL ( 6745288 calls)
|
|
davcio : 1.34s CPU 4.86s WALL ( 74058 calls)
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|
write_rec : 0.09s CPU 1.47s WALL ( 36 calls)
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|
|
|
|
|
PHONON : 9m15.19s CPU 10m11.96s WALL
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|
|
|
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This run was terminated on: 17: 5:43 15Jul2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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|
=------------------------------------------------------------------------------=
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