mirror of https://gitlab.com/QEF/q-e.git
512 lines
20 KiB
Plaintext
512 lines
20 KiB
Plaintext
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Program PHONON v.6.5 starts on 15Jul2020 at 16:38: 7
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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/nickel.save/
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file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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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= -0.000020
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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 without 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.pbe-nd-rrkjus.UPF
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MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1203 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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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 > 7.36 MB
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Estimated total dynamical RAM > 29.46 MB
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Check: negative core charge= -0.000020
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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/nickel.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 = 14.2
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total cpu time spent up to now is 75.3 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 14.2603 ev
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Writing output data file /u/a/aurru/Documents/Espresso/QEF_fork_Urru/q-e/tempdir/_ph0/nickel.save/
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Fixed quantization axis for GGA: -0.000000 0.479426 0.877583
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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-16
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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 without 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.pbe-nd-rrkjus.UPF
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MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1203 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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Mode symmetry, 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 : 1m17.87s CPU 1m24.22s 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 : 98.2 secs av.it.: 5.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.808E-02
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iter # 2 total cpu time : 113.5 secs av.it.: 8.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.047E+01
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iter # 3 total cpu time : 131.0 secs av.it.: 8.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.232E-02
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iter # 4 total cpu time : 145.8 secs av.it.: 6.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.197E-02
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iter # 5 total cpu time : 159.9 secs av.it.: 6.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.916E-04
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iter # 6 total cpu time : 173.2 secs av.it.: 5.7
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thresh= 1.384E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.724E-07
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iter # 7 total cpu time : 185.6 secs av.it.: 5.8
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thresh= 6.102E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.754E-10
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iter # 8 total cpu time : 200.6 secs av.it.: 6.4
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thresh= 1.938E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.805E-11
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iter # 9 total cpu time : 215.5 secs av.it.: 6.4
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thresh= 5.296E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.476E-13
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iter # 10 total cpu time : 230.9 secs av.it.: 7.4
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thresh= 3.841E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.364E-14
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iter # 11 total cpu time : 245.1 secs av.it.: 6.7
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thresh= 2.089E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.612E-14
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iter # 12 total cpu time : 259.2 secs av.it.: 6.0
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thresh= 1.270E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.795E-15
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iter # 13 total cpu time : 273.5 secs av.it.: 6.1
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thresh= 8.243E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.564E-17
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iter # 14 total cpu time : 288.4 secs av.it.: 6.7
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thresh= 9.254E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.805E-18
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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 : 300.9 secs av.it.: 4.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.370E-06
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iter # 2 total cpu time : 317.9 secs av.it.: 7.8
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thresh= 2.090E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.111E-08
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iter # 3 total cpu time : 334.8 secs av.it.: 8.0
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thresh= 2.667E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.415E-09
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iter # 4 total cpu time : 349.4 secs av.it.: 8.0
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thresh= 3.762E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.038E-11
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iter # 5 total cpu time : 365.4 secs av.it.: 8.3
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thresh= 7.770E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.869E-13
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iter # 6 total cpu time : 382.6 secs av.it.: 8.3
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thresh= 9.418E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.532E-14
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iter # 7 total cpu time : 394.1 secs av.it.: 8.3
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thresh= 1.591E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.668E-15
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iter # 8 total cpu time : 412.3 secs av.it.: 8.7
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thresh= 6.832E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.086E-17
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iter # 9 total cpu time : 427.6 secs av.it.: 8.4
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thresh= 7.131E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.246E-18
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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 : 441.8 secs av.it.: 4.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.354E-05
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iter # 2 total cpu time : 455.4 secs av.it.: 8.3
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thresh= 7.317E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.848E-02
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iter # 3 total cpu time : 469.3 secs av.it.: 5.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.157E-05
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iter # 4 total cpu time : 482.6 secs av.it.: 6.5
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thresh= 8.460E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.425E-05
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iter # 5 total cpu time : 491.5 secs av.it.: 5.8
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thresh= 8.617E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.650E-06
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iter # 6 total cpu time : 504.3 secs av.it.: 5.9
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thresh= 1.911E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.567E-08
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iter # 7 total cpu time : 514.3 secs av.it.: 6.1
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thresh= 1.889E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.069E-10
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iter # 8 total cpu time : 527.7 secs av.it.: 6.5
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thresh= 2.252E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.080E-12
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iter # 9 total cpu time : 543.9 secs av.it.: 7.6
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thresh= 1.039E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.893E-14
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iter # 10 total cpu time : 559.7 secs av.it.: 8.2
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thresh= 1.376E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.174E-15
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iter # 11 total cpu time : 575.6 secs av.it.: 8.6
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thresh= 4.662E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.070E-17
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iter # 12 total cpu time : 592.4 secs av.it.: 8.4
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thresh= 7.120E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.223E-18
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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 -0.500000000 0.000000000 0.000000000
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3 0.500000000 0.000000000 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) = 4.550355 [THz] = 151.783513 [cm-1]
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freq ( 2) = 4.550439 [THz] = 151.786297 [cm-1]
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freq ( 3) = 6.824990 [THz] = 227.657165 [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) = 151.8 [cm-1] --> A_1 D_1 S_1
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freq ( 2- 2) = 151.8 [cm-1] --> B_2 D_4 S_4
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freq ( 3- 3) = 227.7 [cm-1] --> B_1 D_3 S_3
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init_run : 0.17s CPU 0.18s WALL ( 1 calls)
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electrons : 69.44s CPU 75.10s 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 0.02s WALL ( 1 calls)
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hinit0 : 0.14s CPU 0.14s WALL ( 1 calls)
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Called by electrons:
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c_bands : 69.41s CPU 75.08s WALL ( 1 calls)
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v_of_rho : 0.02s CPU 0.03s WALL ( 2 calls)
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newd : 0.03s CPU 0.03s WALL ( 3 calls)
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Called by c_bands:
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init_us_2 : 0.30s CPU 0.33s WALL ( 9936 calls)
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cegterg : 62.69s CPU 67.45s WALL ( 892 calls)
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Called by *egterg:
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cdiaghg : 17.70s CPU 18.14s WALL ( 13123 calls)
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h_psi : 342.07s CPU 382.79s WALL ( 145825 calls)
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s_psi : 15.14s CPU 16.96s WALL ( 292755 calls)
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g_psi : 0.18s CPU 0.19s WALL ( 12259 calls)
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Called by h_psi:
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h_psi:calbec : 8.89s CPU 10.02s WALL ( 145825 calls)
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vloc_psi : 323.54s CPU 361.91s WALL ( 145825 calls)
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add_vuspsi : 7.63s CPU 8.69s WALL ( 145825 calls)
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General routines
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calbec : 19.31s CPU 21.53s WALL ( 317595 calls)
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fft : 0.72s CPU 0.78s WALL ( 1892 calls)
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ffts : 0.11s CPU 0.12s WALL ( 1608 calls)
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fftw : 353.71s CPU 397.06s WALL ( 6892944 calls)
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interpolate : 0.11s CPU 0.12s WALL ( 300 calls)
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davcio : 1.52s CPU 5.37s WALL ( 78404 calls)
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Parallel routines
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fft_scatt_xy : 23.52s CPU 25.39s WALL ( 6896444 calls)
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fft_scatt_yz : 141.68s CPU 157.32s WALL ( 6896444 calls)
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PHONON : 8m46.83s CPU 9m53.37s WALL
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INITIALIZATION:
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phq_setup : 0.07s CPU 0.09s WALL ( 1 calls)
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phq_init : 6.86s CPU 7.14s WALL ( 1 calls)
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phq_init : 6.86s CPU 7.14s WALL ( 1 calls)
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set_drhoc : 0.15s CPU 0.15s WALL ( 3 calls)
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init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
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init_us_1 : 0.34s CPU 0.34s WALL ( 2 calls)
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newd : 0.03s CPU 0.03s WALL ( 3 calls)
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dvanqq : 0.07s CPU 0.07s WALL ( 1 calls)
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drho : 5.39s CPU 5.64s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 1.19s CPU 1.22s WALL ( 1 calls)
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phqscf : 448.95s CPU 508.63s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.05s WALL ( 1 calls)
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phqscf : 448.95s CPU 508.63s WALL ( 1 calls)
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solve_linter : 447.70s CPU 507.21s WALL ( 3 calls)
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drhodv : 1.24s CPU 1.30s WALL ( 3 calls)
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dynmat0 : 1.19s CPU 1.22s WALL ( 1 calls)
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dynmat_us : 1.08s CPU 1.09s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmatcc : 0.12s CPU 0.12s WALL ( 1 calls)
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dynmat_us : 1.08s CPU 1.09s WALL ( 1 calls)
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addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 448.95s CPU 508.63s WALL ( 1 calls)
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solve_linter : 447.70s CPU 507.21s WALL ( 3 calls)
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solve_linter : 447.70s CPU 507.21s WALL ( 3 calls)
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dvqpsi_us : 7.63s CPU 8.33s WALL ( 1296 calls)
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ortho : 6.83s CPU 7.27s WALL ( 15120 calls)
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cgsolve : 346.14s CPU 387.37s WALL ( 15120 calls)
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incdrhoscf : 42.74s CPU 47.90s WALL ( 15120 calls)
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addusddens : 0.64s CPU 0.65s WALL ( 38 calls)
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|
vpsifft : 34.01s CPU 39.17s WALL ( 13824 calls)
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dv_of_drho : 0.55s CPU 0.58s WALL ( 35 calls)
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mix_pot : 0.49s CPU 3.05s WALL ( 35 calls)
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psymdvscf : 0.17s CPU 0.18s WALL ( 35 calls)
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newdq : 1.25s CPU 1.27s WALL ( 70 calls)
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adddvscf : 3.47s CPU 3.86s WALL ( 13824 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
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|
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dvqpsi_us : 7.63s CPU 8.33s WALL ( 1296 calls)
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dvqpsi_us_on : 2.55s CPU 2.62s WALL ( 1296 calls)
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|
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cgsolve : 346.14s CPU 387.37s WALL ( 15120 calls)
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|
ch_psi : 339.04s CPU 379.48s WALL ( 131810 calls)
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|
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ch_psi : 339.04s CPU 379.48s WALL ( 131810 calls)
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|
h_psi : 342.07s CPU 382.79s WALL ( 145825 calls)
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|
last : 27.73s CPU 30.75s WALL ( 131810 calls)
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h_psi : 342.07s CPU 382.79s WALL ( 145825 calls)
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|
add_vuspsi : 7.63s CPU 8.69s WALL ( 145825 calls)
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|
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incdrhoscf : 42.74s CPU 47.90s WALL ( 15120 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 : 19.31s CPU 21.53s WALL ( 317595 calls)
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|
fft : 0.72s CPU 0.78s WALL ( 1892 calls)
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|
ffts : 0.11s CPU 0.12s WALL ( 1608 calls)
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|
fftw : 353.71s CPU 397.06s WALL ( 6892944 calls)
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|
davcio : 1.52s CPU 5.37s WALL ( 78404 calls)
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|
write_rec : 0.07s CPU 1.13s WALL ( 38 calls)
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PHONON : 8m46.83s CPU 9m53.37s WALL
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This run was terminated on: 16:48: 0 15Jul2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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