mirror of https://gitlab.com/QEF/q-e.git
494 lines
19 KiB
Plaintext
494 lines
19 KiB
Plaintext
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Program PHONON v.6.6 starts on 11Aug2020 at 15:30:48
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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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Waiting for input...
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Reading input from standard input
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Reading xml data from directory:
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../../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 77 40 15 881 351 82
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Max 79 41 16 882 354 83
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Sum 313 163 61 3527 1411 331
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Check: negative core charge= -0.000043
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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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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 77 40 17 881 351 96
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Max 79 41 19 882 354 97
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Sum 313 163 73 3527 1411 387
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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 = 200.0000 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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../../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= 256 Marzari-Vanderbilt smearing, width (Ry)= 0.0250
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 3527 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 > 12.42 MB
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Estimated total dynamical RAM > 49.67 MB
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Check: negative core charge= -0.000043
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The potential is recalculated from file :
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../../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 = 14.1
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total cpu time spent up to now is 11.2 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 14.2894 ev
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Writing output data file ../../tempdir/_ph0/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/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 = 200.0000 Ry
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convergence threshold = 1.0E-12
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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 = 224.0338 ( 882 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 120.9783 ( 353 G-vectors) smooth grid: ( 15, 15, 15)
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number of k points= 256 Marzari-Vanderbilt smearing, width (Ry)= 0.0250
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PseudoPot. # 1 for Ni read from file:
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../../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 = 2.1000
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PHONON : 13.83s CPU 14.83s 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 : 16.9 secs av.it.: 6.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.715E-02
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iter # 2 total cpu time : 18.9 secs av.it.: 9.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.471E+00
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iter # 3 total cpu time : 20.9 secs av.it.: 9.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.012E-02
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iter # 4 total cpu time : 22.5 secs av.it.: 7.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.835E-02
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iter # 5 total cpu time : 24.1 secs av.it.: 7.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.537E-04
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iter # 6 total cpu time : 25.7 secs av.it.: 6.4
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thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.501E-07
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iter # 7 total cpu time : 27.4 secs av.it.: 6.5
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thresh= 5.001E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.431E-10
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iter # 8 total cpu time : 29.0 secs av.it.: 6.9
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thresh= 3.071E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.730E-12
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iter # 9 total cpu time : 30.8 secs av.it.: 8.3
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thresh= 2.175E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.361E-11
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iter # 10 total cpu time : 32.3 secs av.it.: 6.8
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thresh= 4.859E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-12
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iter # 11 total cpu time : 33.9 secs av.it.: 7.1
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thresh= 1.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.701E-13
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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 : 35.9 secs av.it.: 5.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.596E-04
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iter # 2 total cpu time : 37.8 secs av.it.: 9.4
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thresh= 1.896E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.963E-01
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iter # 3 total cpu time : 39.5 secs av.it.: 7.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.270E-04
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iter # 4 total cpu time : 41.1 secs av.it.: 7.2
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thresh= 2.066E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.689E-04
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iter # 5 total cpu time : 42.6 secs av.it.: 6.6
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thresh= 2.385E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.607E-06
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iter # 6 total cpu time : 44.1 secs av.it.: 6.5
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thresh= 2.368E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.291E-08
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iter # 7 total cpu time : 45.7 secs av.it.: 7.0
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thresh= 1.514E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.290E-10
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iter # 8 total cpu time : 47.3 secs av.it.: 7.4
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thresh= 1.814E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.250E-12
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iter # 9 total cpu time : 49.2 secs av.it.: 8.8
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thresh= 1.118E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.203E-13
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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 : 51.5 secs av.it.: 4.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.183E-06
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iter # 2 total cpu time : 53.3 secs av.it.: 8.8
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thresh= 2.045E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.330E-08
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iter # 3 total cpu time : 55.2 secs av.it.: 8.9
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thresh= 2.516E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.529E-09
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iter # 4 total cpu time : 57.1 secs av.it.: 9.0
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thresh= 3.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.793E-11
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iter # 5 total cpu time : 59.0 secs av.it.: 9.2
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thresh= 9.896E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.721E-11
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iter # 6 total cpu time : 60.9 secs av.it.: 8.8
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thresh= 4.149E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.654E-13
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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) = 4.444567 [THz] = 148.254793 [cm-1]
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freq ( 2) = 4.507018 [THz] = 150.337940 [cm-1]
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freq ( 3) = 6.553775 [THz] = 218.610399 [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) = 148.3 [cm-1] --> B_1 D_3 S_3
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freq ( 2- 2) = 150.3 [cm-1] --> A_1 D_1 S_1
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freq ( 3- 3) = 218.6 [cm-1] --> B_2 D_4 S_4
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init_run : 0.13s CPU 0.13s WALL ( 1 calls)
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electrons : 10.16s CPU 11.03s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.08s CPU 0.09s WALL ( 1 calls)
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Called by electrons:
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c_bands : 10.16s CPU 11.03s WALL ( 1 calls)
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v_of_rho : 0.01s CPU 0.01s WALL ( 2 calls)
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newd : 0.10s CPU 0.11s WALL ( 3 calls)
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Called by c_bands:
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init_us_2 : 0.03s CPU 0.04s WALL ( 2368 calls)
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cegterg : 9.34s CPU 10.12s WALL ( 270 calls)
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Called by *egterg:
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cdiaghg : 4.61s CPU 4.98s WALL ( 3874 calls)
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h_psi : 28.84s CPU 32.12s WALL ( 35819 calls)
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s_psi : 2.94s CPU 3.29s WALL ( 70822 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 3618 calls)
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Called by h_psi:
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h_psi:calbec : 1.71s CPU 1.91s WALL ( 35819 calls)
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vloc_psi : 25.43s CPU 28.31s WALL ( 35819 calls)
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add_vuspsi : 1.50s CPU 1.67s WALL ( 35819 calls)
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General routines
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calbec : 2.99s CPU 3.35s WALL ( 77030 calls)
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fft : 0.17s CPU 0.21s WALL ( 1460 calls)
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ffts : 0.02s CPU 0.02s WALL ( 624 calls)
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fftw : 26.89s CPU 30.09s WALL ( 1649652 calls)
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interpolate : 0.02s CPU 0.03s WALL ( 228 calls)
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davcio : 0.24s CPU 0.37s WALL ( 17612 calls)
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Parallel routines
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fft_scatt_xy : 2.66s CPU 2.94s WALL ( 1651736 calls)
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fft_scatt_yz : 11.05s CPU 12.34s WALL ( 1651736 calls)
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PHONON : 55.05s CPU 1m 1.04s WALL
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INITIALIZATION:
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phq_setup : 0.06s CPU 0.06s WALL ( 1 calls)
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phq_init : 2.73s CPU 2.79s WALL ( 1 calls)
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phq_init : 2.73s CPU 2.79s WALL ( 1 calls)
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set_drhoc : 0.02s CPU 0.02s WALL ( 3 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
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init_us_1 : 0.16s CPU 0.17s WALL ( 2 calls)
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newd : 0.10s CPU 0.11s WALL ( 3 calls)
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dvanqq : 0.08s CPU 0.09s WALL ( 1 calls)
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drho : 2.25s CPU 2.28s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.37s CPU 0.38s WALL ( 1 calls)
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phqscf : 41.23s CPU 46.21s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 41.23s CPU 46.21s WALL ( 1 calls)
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solve_linter : 40.78s CPU 45.74s WALL ( 3 calls)
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drhodv : 0.44s CPU 0.47s WALL ( 3 calls)
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dynmat0 : 0.37s CPU 0.38s WALL ( 1 calls)
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dynmat_us : 0.35s CPU 0.36s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmatcc : 0.02s CPU 0.02s WALL ( 1 calls)
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dynmat_us : 0.35s CPU 0.36s WALL ( 1 calls)
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addusdynmat : 0.02s CPU 0.02s WALL ( 1 calls)
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phqscf : 41.23s CPU 46.21s WALL ( 1 calls)
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solve_linter : 40.78s CPU 45.74s WALL ( 3 calls)
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solve_linter : 40.78s CPU 45.74s WALL ( 3 calls)
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dvqpsi_us : 1.87s CPU 2.04s WALL ( 384 calls)
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ortho : 0.84s CPU 0.93s WALL ( 3328 calls)
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cgsolve : 29.51s CPU 32.95s WALL ( 3328 calls)
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incdrhoscf : 3.26s CPU 3.70s WALL ( 3328 calls)
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addusddens : 0.36s CPU 0.36s WALL ( 29 calls)
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vpsifft : 2.43s CPU 2.80s WALL ( 2944 calls)
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dv_of_drho : 0.11s CPU 0.11s WALL ( 26 calls)
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mix_pot : 0.03s CPU 0.05s WALL ( 26 calls)
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psymdvscf : 0.07s CPU 0.08s WALL ( 26 calls)
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newdq : 0.75s CPU 0.79s WALL ( 52 calls)
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|
adddvscf : 0.93s CPU 1.07s WALL ( 2944 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
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|
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dvqpsi_us : 1.87s CPU 2.04s WALL ( 384 calls)
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|
dvqpsi_us_on : 1.36s CPU 1.46s WALL ( 384 calls)
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|
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|
cgsolve : 29.51s CPU 32.95s WALL ( 3328 calls)
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|
ch_psi : 28.94s CPU 32.33s WALL ( 31675 calls)
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|
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|
ch_psi : 28.94s CPU 32.33s WALL ( 31675 calls)
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|
h_psi : 28.84s CPU 32.12s WALL ( 35819 calls)
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|
last : 2.62s CPU 2.92s WALL ( 31675 calls)
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|
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h_psi : 28.84s CPU 32.12s WALL ( 35819 calls)
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|
add_vuspsi : 1.50s CPU 1.67s WALL ( 35819 calls)
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|
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incdrhoscf : 3.26s CPU 3.70s WALL ( 3328 calls)
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|
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drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
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|
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|
General routines
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|
calbec : 2.99s CPU 3.35s WALL ( 77030 calls)
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|
fft : 0.17s CPU 0.21s WALL ( 1460 calls)
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|
ffts : 0.02s CPU 0.02s WALL ( 624 calls)
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|
fftw : 26.89s CPU 30.09s WALL ( 1649652 calls)
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|
davcio : 0.24s CPU 0.37s WALL ( 17612 calls)
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|
write_rec : 0.04s CPU 0.12s WALL ( 29 calls)
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PHONON : 55.05s CPU 1m 1.04s WALL
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This run was terminated on: 15:31:49 11Aug2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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