mirror of https://gitlab.com/QEF/q-e.git
3090 lines
118 KiB
Plaintext
3090 lines
118 KiB
Plaintext
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Program PHONON v.6.5 starts on 19Mar2020 at 9:46:11
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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 & OpenMP), running on 4 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 1
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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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Reading xml data from directory:
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/home/giannozz/q-e-mio/tempdir/nickel.save/
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Message from routine qexsd_readschema :
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input info not found or not readable in xml file
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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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file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 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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Generating pointlists ...
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new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
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Check: negative core charge= -0.000021
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Reading collected, re-writing distributed wavefunctions
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Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
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( 8 q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 -0.250000000 0.250000000 -0.250000000
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3 0.500000000 -0.500000000 0.500000000
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4 0.000000000 0.500000000 0.000000000
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5 0.750000000 -0.250000000 0.750000000
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6 0.500000000 0.000000000 0.500000000
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7 0.000000000 -1.000000000 0.000000000
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8 -0.500000000 -1.000000000 0.000000000
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Calculation of q = 0.0000000 0.0000000 0.0000000
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phonons of Ni
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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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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 0.0000000 )
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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 25, 25, 25)
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G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
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number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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PseudoPot. # 1 for Ni read from file:
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/home/giannozz/q-e-mio/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, O_h (m-3m) point group:
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Atomic displacements:
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There are 1 irreducible representations
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Representation 1 3 modes -T_1u G_15 G_4- To be done
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Alpha used in Ewald sum = 2.8000
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PHONON : 0.50s CPU 0.53s WALL
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = -7.7548E-26 -2.6645E-37
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Pert. # 2: Fermi energy shift (Ry) = -3.4466E-26 2.5077E-37
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Pert. # 3: Fermi energy shift (Ry) = -1.8095E-25 -2.5077E-37
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iter # 1 total cpu time : 0.8 secs av.it.: 3.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-06
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Pert. # 1: Fermi energy shift (Ry) = -3.1019E-25 -1.4204E-38
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Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -1.9592E-39
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Pert. # 3: Fermi energy shift (Ry) = -1.2063E-25 6.3673E-39
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iter # 2 total cpu time : 1.1 secs av.it.: 7.8
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thresh= 1.595E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.111E-08
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Pert. # 1: Fermi energy shift (Ry) = -1.2063E-25 2.2194E-40
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Pert. # 2: Fermi energy shift (Ry) = -8.6165E-26 3.0612E-41
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Pert. # 3: Fermi energy shift (Ry) = 2.2403E-25 -9.9488E-41
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iter # 3 total cpu time : 1.4 secs av.it.: 6.9
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thresh= 1.054E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.035E-09
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Pert. # 1: Fermi energy shift (Ry) = -1.7233E-26 -3.6734E-40
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Pert. # 2: Fermi energy shift (Ry) = -1.7233E-26 3.0229E-40
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Pert. # 3: Fermi energy shift (Ry) = 3.2743E-25 5.7397E-41
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iter # 4 total cpu time : 1.7 secs av.it.: 6.8
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thresh= 3.216E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.632E-12
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Pert. # 1: Fermi energy shift (Ry) = -1.7233E-25 4.2091E-41
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Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -6.1224E-41
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Pert. # 3: Fermi energy shift (Ry) = -1.7233E-26 0.0000E+00
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iter # 5 total cpu time : 2.0 secs av.it.: 7.4
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thresh= 1.278E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-14
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Pert. # 1: Fermi energy shift (Ry) = 9.4781E-26 4.2091E-41
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Pert. # 2: Fermi energy shift (Ry) = -8.6165E-26 -6.1224E-41
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Pert. # 3: Fermi energy shift (Ry) = 4.3082E-26 0.0000E+00
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iter # 6 total cpu time : 2.3 secs av.it.: 7.6
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thresh= 1.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.239E-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 = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 0.939837 [THz] = 31.349593 [cm-1]
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freq ( 2) = 0.939837 [THz] = 31.349593 [cm-1]
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freq ( 3) = 0.939837 [THz] = 31.349593 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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freq ( 1 - 3) = 31.3 [cm-1] --> T_1u G_15 G_4- I
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Calculation of q = -0.2500000 0.2500000 -0.2500000
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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 15 1604 351 84
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Max 113 41 16 1607 354 87
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Sum 451 163 61 6423 1411 339
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Title:
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phonons of Ni
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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= 9
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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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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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/home/giannozz/q-e-mio/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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Starting magnetic structure
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atomic species magnetization
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Ni 0.000
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48 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= 120 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: ( 25, 25, 25)
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Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 6.85 MB
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Estimated total dynamical RAM > 27.40 MB
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Generating pointlists ...
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Check: negative core charge= -0.000021
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The potential is recalculated from file :
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/home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/charge-density
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Starting wfcs are 6 atomic + 3 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 = 14.4
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total cpu time spent up to now is 2.0 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 14.2874 ev
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Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/
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phonons of Ni
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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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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 = ( -0.2500000 0.2500000 -0.2500000 )
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6 Sym.Ops. (no q -> -q+G )
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G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 25, 25, 25)
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G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
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number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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PseudoPot. # 1 for Ni read from file:
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/home/giannozz/q-e-mio/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_3v (3m) point group:
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 2 modes -E L_3 To be done
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Alpha used in Ewald sum = 2.8000
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PHONON : 4.19s CPU 4.63s 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 : 5.0 secs av.it.: 5.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.643E-01
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iter # 2 total cpu time : 5.4 secs av.it.: 8.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.985E+02
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iter # 3 total cpu time : 5.8 secs av.it.: 8.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.375E-01
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iter # 4 total cpu time : 6.2 secs av.it.: 6.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.421E-01
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iter # 5 total cpu time : 6.5 secs av.it.: 6.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.578E-02
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iter # 6 total cpu time : 6.8 secs av.it.: 4.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.113E-04
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iter # 7 total cpu time : 7.1 secs av.it.: 4.2
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thresh= 1.055E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.219E-05
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iter # 8 total cpu time : 7.4 secs av.it.: 3.8
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thresh= 7.225E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.883E-08
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iter # 9 total cpu time : 7.7 secs av.it.: 4.9
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thresh= 2.623E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-10
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iter # 10 total cpu time : 8.0 secs av.it.: 5.8
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thresh= 1.606E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.847E-10
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iter # 11 total cpu time : 8.3 secs av.it.: 5.0
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thresh= 2.202E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.210E-10
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iter # 12 total cpu time : 8.6 secs av.it.: 4.0
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thresh= 2.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.373E-11
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iter # 13 total cpu time : 8.9 secs av.it.: 4.7
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thresh= 7.983E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.323E-11
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iter # 14 total cpu time : 9.1 secs av.it.: 4.4
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thresh= 5.765E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.540E-14
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iter # 15 total cpu time : 9.5 secs av.it.: 6.2
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thresh= 1.881E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.680E-14
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iter # 16 total cpu time : 9.8 secs av.it.: 6.0
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thresh= 1.296E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.954E-14
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iter # 17 total cpu time : 10.1 secs av.it.: 4.0
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thresh= 1.398E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.509E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 10.7 secs av.it.: 4.1
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.528E-06
|
|
|
|
iter # 2 total cpu time : 11.5 secs av.it.: 7.3
|
|
thresh= 2.555E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.474E-08
|
|
|
|
iter # 3 total cpu time : 12.2 secs av.it.: 7.2
|
|
thresh= 1.864E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.428E-09
|
|
|
|
iter # 4 total cpu time : 13.0 secs av.it.: 7.3
|
|
thresh= 4.928E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.703E-11
|
|
|
|
iter # 5 total cpu time : 13.8 secs av.it.: 7.8
|
|
thresh= 6.858E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.486E-12
|
|
|
|
iter # 6 total cpu time : 14.6 secs av.it.: 7.8
|
|
thresh= 1.219E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.024E-14
|
|
|
|
iter # 7 total cpu time : 15.4 secs av.it.: 7.9
|
|
thresh= 2.241E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.397E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 8
|
|
List of q in the star:
|
|
1 -0.250000000 0.250000000 -0.250000000
|
|
2 0.250000000 -0.250000000 -0.250000000
|
|
3 0.250000000 -0.250000000 0.250000000
|
|
4 0.250000000 0.250000000 0.250000000
|
|
5 -0.250000000 -0.250000000 -0.250000000
|
|
6 -0.250000000 -0.250000000 0.250000000
|
|
7 -0.250000000 0.250000000 0.250000000
|
|
8 0.250000000 0.250000000 -0.250000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.250000000 0.250000000 -0.250000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 3.289586 [THz] = 109.728781 [cm-1]
|
|
freq ( 2) = 3.289586 [THz] = 109.728781 [cm-1]
|
|
freq ( 3) = 6.783202 [THz] = 226.263254 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 109.7 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 226.3 [cm-1] --> A_1 L_1
|
|
|
|
Calculation of q = 0.5000000 -0.5000000 0.5000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 112 40 20 1604 351 114
|
|
Max 113 41 22 1607 354 115
|
|
Sum 451 163 85 6423 1411 459
|
|
|
|
|
|
Title:
|
|
phonons of Ni
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 27.0000 Ry
|
|
charge density cutoff = 300.0000 Ry
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69340 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.000
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0234375
|
|
k( 2) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0000000
|
|
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0234375
|
|
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0000000
|
|
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0234375
|
|
k( 6) = ( 0.8750000 -0.8750000 1.1250000), wk = 0.0000000
|
|
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0234375
|
|
k( 8) = ( 0.6250000 -0.6250000 0.8750000), wk = 0.0000000
|
|
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750
|
|
k( 10) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0000000
|
|
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0468750
|
|
k( 12) = ( 1.1250000 -0.6250000 1.3750000), wk = 0.0000000
|
|
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0468750
|
|
k( 14) = ( 0.8750000 -0.3750000 1.1250000), wk = 0.0000000
|
|
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750
|
|
k( 16) = ( 0.3750000 -1.3750000 0.6250000), wk = 0.0000000
|
|
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0234375
|
|
k( 18) = ( 0.1250000 -0.1250000 0.8750000), wk = 0.0000000
|
|
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0234375
|
|
k( 20) = ( 0.8750000 -0.8750000 1.6250000), wk = 0.0000000
|
|
k( 21) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0078125
|
|
k( 22) = ( 0.6250000 -0.6250000 0.6250000), wk = 0.0000000
|
|
k( 23) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0468750
|
|
k( 24) = ( 0.1250000 -0.8750000 0.3750000), wk = 0.0000000
|
|
k( 25) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0234375
|
|
k( 26) = ( 0.3750000 -0.8750000 0.8750000), wk = 0.0000000
|
|
k( 27) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0468750
|
|
k( 28) = ( 0.8750000 -0.1250000 1.1250000), wk = 0.0000000
|
|
k( 29) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0234375
|
|
k( 30) = ( 1.1250000 -0.1250000 0.1250000), wk = 0.0000000
|
|
k( 31) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750
|
|
k( 32) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0000000
|
|
k( 33) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0234375
|
|
k( 34) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000
|
|
k( 35) = ( -0.1250000 -0.6250000 -0.1250000), wk = 0.0234375
|
|
k( 36) = ( 0.3750000 -1.1250000 0.3750000), wk = 0.0000000
|
|
k( 37) = ( 0.1250000 -0.6250000 0.1250000), wk = 0.0234375
|
|
k( 38) = ( 0.6250000 -1.1250000 0.6250000), wk = 0.0000000
|
|
k( 39) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0468750
|
|
k( 40) = ( 1.1250000 -0.3750000 1.3750000), wk = 0.0000000
|
|
k( 41) = ( -0.8750000 0.1250000 0.6250000), wk = 0.0468750
|
|
k( 42) = ( -0.3750000 -0.3750000 1.1250000), wk = 0.0000000
|
|
k( 43) = ( 0.8750000 0.1250000 -0.6250000), wk = 0.0468750
|
|
k( 44) = ( 1.3750000 -0.3750000 -0.1250000), wk = 0.0000000
|
|
k( 45) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0468750
|
|
k( 46) = ( 0.8750000 -0.6250000 1.1250000), wk = 0.0000000
|
|
k( 47) = ( -0.6250000 -0.1250000 0.3750000), wk = 0.0468750
|
|
k( 48) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0000000
|
|
k( 49) = ( 0.6250000 -0.1250000 -0.3750000), wk = 0.0468750
|
|
k( 50) = ( 1.1250000 -0.6250000 0.1250000), wk = 0.0000000
|
|
k( 51) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0234375
|
|
k( 52) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0000000
|
|
k( 53) = ( 0.1250000 0.8750000 0.1250000), wk = 0.0234375
|
|
k( 54) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000
|
|
k( 55) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0078125
|
|
k( 56) = ( 0.8750000 -0.8750000 0.8750000), wk = 0.0000000
|
|
k( 57) = ( 0.3750000 0.3750000 1.1250000), wk = 0.0468750
|
|
k( 58) = ( 0.8750000 -0.1250000 1.6250000), wk = 0.0000000
|
|
k( 59) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0234375
|
|
k( 60) = ( 1.6250000 -0.1250000 0.1250000), wk = 0.0000000
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25)
|
|
|
|
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 6.88 MB
|
|
|
|
Estimated total dynamical RAM > 27.54 MB
|
|
Generating pointlists ...
|
|
|
|
Check: negative core charge= -0.000021
|
|
|
|
The potential is recalculated from file :
|
|
/home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/charge-density
|
|
|
|
Starting wfcs are 6 atomic + 3 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-10, avg # of iterations = 14.3
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 14.2874 ev
|
|
|
|
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/
|
|
|
|
phonons of Ni
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 27.0000 Ry
|
|
charge density cut-off = 300.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 -0.5000000 0.5000000 )
|
|
|
|
13 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 25, 25, 25)
|
|
G cutoff = 120.9783 ( 353 G-vectors) smooth grid: ( 15, 15, 15)
|
|
|
|
number of k points= 120 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, D_3d (-3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_2u L_2' To be done
|
|
|
|
Representation 2 2 modes -E_u L_3' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
PHONON : 14.91s CPU 16.74s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 16.9 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.046E-03
|
|
|
|
iter # 2 total cpu time : 17.2 secs av.it.: 6.6
|
|
thresh= 3.234E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-03
|
|
|
|
iter # 3 total cpu time : 17.4 secs av.it.: 6.0
|
|
thresh= 3.425E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.551E-08
|
|
|
|
iter # 4 total cpu time : 17.6 secs av.it.: 6.3
|
|
thresh= 3.090E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.337E-09
|
|
|
|
iter # 5 total cpu time : 17.8 secs av.it.: 5.7
|
|
thresh= 3.656E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.764E-11
|
|
|
|
iter # 6 total cpu time : 18.0 secs av.it.: 6.1
|
|
thresh= 5.258E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.147E-14
|
|
|
|
iter # 7 total cpu time : 18.2 secs av.it.: 6.3
|
|
thresh= 3.024E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.742E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 18.6 secs av.it.: 4.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.299E-06
|
|
|
|
iter # 2 total cpu time : 19.0 secs av.it.: 7.4
|
|
thresh= 2.702E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.440E-08
|
|
|
|
iter # 3 total cpu time : 19.5 secs av.it.: 7.2
|
|
thresh= 2.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.349E-09
|
|
|
|
iter # 4 total cpu time : 19.9 secs av.it.: 6.5
|
|
thresh= 4.847E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.630E-12
|
|
|
|
iter # 5 total cpu time : 20.3 secs av.it.: 7.3
|
|
thresh= 1.905E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.672E-14
|
|
|
|
iter # 6 total cpu time : 20.8 secs av.it.: 7.4
|
|
thresh= 2.583E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.951E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.500000000 -0.500000000 0.500000000
|
|
2 0.500000000 0.500000000 0.500000000
|
|
3 -0.500000000 0.500000000 0.500000000
|
|
4 0.500000000 0.500000000 -0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 -0.500000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.762448 [THz] = 158.858162 [cm-1]
|
|
freq ( 2) = 4.762448 [THz] = 158.858162 [cm-1]
|
|
freq ( 3) = 9.096135 [THz] = 303.414413 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3d (-3m) point group:
|
|
|
|
freq ( 1 - 2) = 158.9 [cm-1] --> E_u L_3'
|
|
freq ( 3 - 3) = 303.4 [cm-1] --> A_2u L_2'
|
|
|
|
Calculation of q = 0.0000000 0.5000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 112 40 17 1604 351 96
|
|
Max 113 41 19 1607 354 97
|
|
Sum 451 163 73 6423 1411 387
|
|
|
|
|
|
Title:
|
|
phonons of Ni
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 27.0000 Ry
|
|
charge density cutoff = 300.0000 Ry
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69340 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.000
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 80 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250
|
|
k( 2) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000
|
|
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
|
|
k( 4) = ( -0.3750000 0.8750000 -0.1250000), wk = 0.0000000
|
|
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
|
|
k( 6) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0000000
|
|
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
|
|
k( 8) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000
|
|
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0156250
|
|
k( 10) = ( -0.1250000 1.1250000 0.1250000), wk = 0.0000000
|
|
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500
|
|
k( 12) = ( 0.6250000 0.3750000 0.8750000), wk = 0.0000000
|
|
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500
|
|
k( 14) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0000000
|
|
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0156250
|
|
k( 16) = ( -0.1250000 -0.3750000 0.1250000), wk = 0.0000000
|
|
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250
|
|
k( 18) = ( -0.3750000 0.8750000 0.3750000), wk = 0.0000000
|
|
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
|
|
k( 20) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000
|
|
k( 21) = ( -0.1250000 -0.1250000 0.1250000), wk = 0.0156250
|
|
k( 22) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0000000
|
|
k( 23) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0312500
|
|
k( 24) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0000000
|
|
k( 25) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0156250
|
|
k( 26) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0000000
|
|
k( 27) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0156250
|
|
k( 28) = ( 0.3750000 0.6250000 0.3750000), wk = 0.0000000
|
|
k( 29) = ( -0.6250000 0.3750000 -0.3750000), wk = 0.0312500
|
|
k( 30) = ( -0.6250000 0.8750000 -0.3750000), wk = 0.0000000
|
|
k( 31) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0156250
|
|
k( 32) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0000000
|
|
k( 33) = ( -0.3750000 -0.6250000 -0.3750000), wk = 0.0156250
|
|
k( 34) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.0000000
|
|
k( 35) = ( -0.3750000 0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 36) = ( -0.3750000 0.6250000 -0.1250000), wk = 0.0000000
|
|
k( 37) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0156250
|
|
k( 38) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0000000
|
|
k( 39) = ( -0.1250000 -0.3750000 -0.1250000), wk = 0.0156250
|
|
k( 40) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0000000
|
|
k( 41) = ( -0.1250000 -0.6250000 0.1250000), wk = 0.0156250
|
|
k( 42) = ( -0.1250000 -0.1250000 0.1250000), wk = 0.0000000
|
|
k( 43) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 44) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000
|
|
k( 45) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0312500
|
|
k( 46) = ( 0.6250000 0.6250000 0.1250000), wk = 0.0000000
|
|
k( 47) = ( -0.8750000 0.1250000 -0.6250000), wk = 0.0312500
|
|
k( 48) = ( -0.8750000 0.6250000 -0.6250000), wk = 0.0000000
|
|
k( 49) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500
|
|
k( 50) = ( -0.1250000 1.1250000 -0.8750000), wk = 0.0000000
|
|
k( 51) = ( -0.1250000 0.8750000 -0.6250000), wk = 0.0312500
|
|
k( 52) = ( -0.1250000 1.3750000 -0.6250000), wk = 0.0000000
|
|
k( 53) = ( -0.1250000 -0.8750000 -0.6250000), wk = 0.0312500
|
|
k( 54) = ( -0.1250000 -0.3750000 -0.6250000), wk = 0.0000000
|
|
k( 55) = ( 0.8750000 -0.6250000 0.1250000), wk = 0.0312500
|
|
k( 56) = ( 0.8750000 -0.1250000 0.1250000), wk = 0.0000000
|
|
k( 57) = ( -0.6250000 -0.1250000 -0.3750000), wk = 0.0312500
|
|
k( 58) = ( -0.6250000 0.3750000 -0.3750000), wk = 0.0000000
|
|
k( 59) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500
|
|
k( 60) = ( 0.1250000 0.8750000 -0.6250000), wk = 0.0000000
|
|
k( 61) = ( 0.1250000 0.6250000 -0.3750000), wk = 0.0312500
|
|
k( 62) = ( 0.1250000 1.1250000 -0.3750000), wk = 0.0000000
|
|
k( 63) = ( 0.1250000 -0.6250000 -0.3750000), wk = 0.0312500
|
|
k( 64) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0000000
|
|
k( 65) = ( 0.6250000 -0.3750000 -0.1250000), wk = 0.0312500
|
|
k( 66) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0000000
|
|
k( 67) = ( -0.1250000 0.8750000 0.1250000), wk = 0.0156250
|
|
k( 68) = ( -0.1250000 1.3750000 0.1250000), wk = 0.0000000
|
|
k( 69) = ( -0.8750000 -0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 70) = ( -0.8750000 0.3750000 -0.1250000), wk = 0.0000000
|
|
k( 71) = ( -0.8750000 0.1250000 0.1250000), wk = 0.0312500
|
|
k( 72) = ( -0.8750000 0.6250000 0.1250000), wk = 0.0000000
|
|
k( 73) = ( -0.3750000 -0.3750000 0.3750000), wk = 0.0156250
|
|
k( 74) = ( -0.3750000 0.1250000 0.3750000), wk = 0.0000000
|
|
k( 75) = ( -1.1250000 0.3750000 -0.3750000), wk = 0.0312500
|
|
k( 76) = ( -1.1250000 0.8750000 -0.3750000), wk = 0.0000000
|
|
k( 77) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0156250
|
|
k( 78) = ( -0.3750000 1.6250000 -0.3750000), wk = 0.0000000
|
|
k( 79) = ( -0.3750000 -1.1250000 -0.3750000), wk = 0.0156250
|
|
k( 80) = ( -0.3750000 -0.6250000 -0.3750000), wk = 0.0000000
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25)
|
|
|
|
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 6.86 MB
|
|
|
|
Estimated total dynamical RAM > 27.42 MB
|
|
Generating pointlists ...
|
|
|
|
Check: negative core charge= -0.000021
|
|
|
|
The potential is recalculated from file :
|
|
/home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/charge-density
|
|
|
|
Starting wfcs are 6 atomic + 3 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-10, avg # of iterations = 14.2
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 14.2874 ev
|
|
|
|
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/
|
|
|
|
phonons of Ni
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 27.0000 Ry
|
|
charge density cut-off = 300.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.5000000 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 25, 25, 25)
|
|
G cutoff = 120.9783 ( 353 G-vectors) smooth grid: ( 15, 15, 15)
|
|
|
|
number of k points= 160 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 G_1 D_1 To be done
|
|
|
|
Representation 2 2 modes -E G_5 D_5 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
PHONON : 19.95s CPU 22.39s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 22.7 secs av.it.: 5.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.675E-01
|
|
|
|
iter # 2 total cpu time : 23.0 secs av.it.: 8.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.042E+02
|
|
|
|
iter # 3 total cpu time : 23.3 secs av.it.: 8.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.075E-01
|
|
|
|
iter # 4 total cpu time : 23.5 secs av.it.: 6.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.941E-01
|
|
|
|
iter # 5 total cpu time : 23.8 secs av.it.: 6.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.038E-03
|
|
|
|
iter # 6 total cpu time : 24.0 secs av.it.: 4.6
|
|
thresh= 4.514E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.347E-06
|
|
|
|
iter # 7 total cpu time : 24.2 secs av.it.: 4.9
|
|
thresh= 2.085E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.032E-06
|
|
|
|
iter # 8 total cpu time : 24.4 secs av.it.: 4.3
|
|
thresh= 1.425E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.394E-09
|
|
|
|
iter # 9 total cpu time : 24.6 secs av.it.: 5.4
|
|
thresh= 7.344E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.535E-10
|
|
|
|
iter # 10 total cpu time : 24.9 secs av.it.: 5.5
|
|
thresh= 2.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.511E-10
|
|
|
|
iter # 11 total cpu time : 25.1 secs av.it.: 4.6
|
|
thresh= 1.874E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.217E-11
|
|
|
|
iter # 12 total cpu time : 25.3 secs av.it.: 4.7
|
|
thresh= 8.495E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.225E-11
|
|
|
|
iter # 13 total cpu time : 25.5 secs av.it.: 4.7
|
|
thresh= 6.500E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E-13
|
|
|
|
iter # 14 total cpu time : 25.7 secs av.it.: 5.7
|
|
thresh= 3.636E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-13
|
|
|
|
iter # 15 total cpu time : 25.9 secs av.it.: 4.6
|
|
thresh= 3.716E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.161E-14
|
|
|
|
iter # 16 total cpu time : 26.1 secs av.it.: 4.9
|
|
thresh= 2.040E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.833E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 26.6 secs av.it.: 4.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.403E-06
|
|
|
|
iter # 2 total cpu time : 27.2 secs av.it.: 7.7
|
|
thresh= 3.066E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.494E-07
|
|
|
|
iter # 3 total cpu time : 27.7 secs av.it.: 7.8
|
|
thresh= 3.865E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.012E-09
|
|
|
|
iter # 4 total cpu time : 28.3 secs av.it.: 7.9
|
|
thresh= 5.488E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-10
|
|
|
|
iter # 5 total cpu time : 28.9 secs av.it.: 8.1
|
|
thresh= 1.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.365E-12
|
|
|
|
iter # 6 total cpu time : 29.5 secs av.it.: 8.2
|
|
thresh= 1.538E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.283E-14
|
|
|
|
iter # 7 total cpu time : 30.1 secs av.it.: 8.1
|
|
thresh= 3.047E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-14
|
|
|
|
iter # 8 total cpu time : 30.7 secs av.it.: 8.5
|
|
thresh= 1.218E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.154E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.500000000 0.000000000
|
|
2 0.000000000 -0.500000000 0.000000000
|
|
3 0.500000000 0.000000000 0.000000000
|
|
4 0.000000000 0.000000000 0.500000000
|
|
5 0.000000000 0.000000000 -0.500000000
|
|
6 -0.500000000 0.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.500000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.718207 [THz] = 157.382454 [cm-1]
|
|
freq ( 2) = 4.718207 [THz] = 157.382454 [cm-1]
|
|
freq ( 3) = 6.916715 [THz] = 230.716772 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
freq ( 1 - 2) = 157.4 [cm-1] --> E G_5 D_5
|
|
freq ( 3 - 3) = 230.7 [cm-1] --> A_1 G_1 D_1
|
|
|
|
Calculation of q = 0.7500000 -0.2500000 0.7500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 112 40 21 1604 351 132
|
|
Max 113 41 22 1607 354 135
|
|
Sum 451 163 85 6423 1411 531
|
|
|
|
|
|
Title:
|
|
phonons of Ni
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 27.0000 Ry
|
|
charge density cutoff = 300.0000 Ry
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69340 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.000
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 288 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25)
|
|
|
|
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 6.90 MB
|
|
|
|
Estimated total dynamical RAM > 27.61 MB
|
|
Generating pointlists ...
|
|
|
|
Check: negative core charge= -0.000021
|
|
|
|
The potential is recalculated from file :
|
|
/home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/charge-density
|
|
|
|
Starting wfcs are 6 atomic + 3 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-10, avg # of iterations = 13.9
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 14.2874 ev
|
|
|
|
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/
|
|
|
|
phonons of Ni
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 27.0000 Ry
|
|
charge density cut-off = 300.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.7500000 -0.2500000 0.7500000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 25, 25, 25)
|
|
G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
|
|
|
|
number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes -A' To be done
|
|
|
|
Representation 2 1 modes -A' To be done
|
|
|
|
Representation 3 1 modes -A'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
PHONON : 32.36s CPU 36.08s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 37.0 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.750E-03
|
|
|
|
iter # 2 total cpu time : 38.0 secs av.it.: 7.6
|
|
thresh= 4.183E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-01
|
|
|
|
iter # 3 total cpu time : 38.9 secs av.it.: 7.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.000E-02
|
|
|
|
iter # 4 total cpu time : 39.8 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.505E-05
|
|
|
|
iter # 5 total cpu time : 40.6 secs av.it.: 5.8
|
|
thresh= 9.222E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.423E-07
|
|
|
|
iter # 6 total cpu time : 41.4 secs av.it.: 6.0
|
|
thresh= 8.616E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.668E-08
|
|
|
|
iter # 7 total cpu time : 42.3 secs av.it.: 6.6
|
|
thresh= 1.291E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.577E-08
|
|
|
|
iter # 8 total cpu time : 43.2 secs av.it.: 5.7
|
|
thresh= 2.565E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.775E-09
|
|
|
|
iter # 9 total cpu time : 44.0 secs av.it.: 5.9
|
|
thresh= 5.267E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.086E-12
|
|
|
|
iter # 10 total cpu time : 45.0 secs av.it.: 7.3
|
|
thresh= 1.042E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-12
|
|
|
|
iter # 11 total cpu time : 45.9 secs av.it.: 6.6
|
|
thresh= 1.083E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.921E-13
|
|
|
|
iter # 12 total cpu time : 46.8 secs av.it.: 6.9
|
|
thresh= 4.382E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.522E-14
|
|
|
|
iter # 13 total cpu time : 47.8 secs av.it.: 7.4
|
|
thresh= 1.234E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.227E-13
|
|
|
|
iter # 14 total cpu time : 48.7 secs av.it.: 5.8
|
|
thresh= 7.891E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.049E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 49.5 secs av.it.: 4.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.089E-04
|
|
|
|
iter # 2 total cpu time : 50.5 secs av.it.: 7.7
|
|
thresh= 2.468E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.417E-02
|
|
|
|
iter # 3 total cpu time : 51.4 secs av.it.: 6.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.877E-03
|
|
|
|
iter # 4 total cpu time : 52.3 secs av.it.: 5.9
|
|
thresh= 4.332E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.011E-05
|
|
|
|
iter # 5 total cpu time : 53.1 secs av.it.: 5.7
|
|
thresh= 9.492E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.034E-07
|
|
|
|
iter # 6 total cpu time : 53.9 secs av.it.: 6.1
|
|
thresh= 6.352E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.342E-09
|
|
|
|
iter # 7 total cpu time : 54.9 secs av.it.: 7.5
|
|
thresh= 4.840E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.337E-08
|
|
|
|
iter # 8 total cpu time : 55.7 secs av.it.: 5.7
|
|
thresh= 2.517E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.187E-09
|
|
|
|
iter # 9 total cpu time : 56.6 secs av.it.: 6.1
|
|
thresh= 4.677E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.502E-11
|
|
|
|
iter # 10 total cpu time : 57.6 secs av.it.: 7.1
|
|
thresh= 3.876E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.655E-11
|
|
|
|
iter # 11 total cpu time : 58.4 secs av.it.: 6.1
|
|
thresh= 4.068E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.883E-13
|
|
|
|
iter # 12 total cpu time : 59.4 secs av.it.: 7.3
|
|
thresh= 5.369E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.286E-13
|
|
|
|
iter # 13 total cpu time : 60.3 secs av.it.: 6.5
|
|
thresh= 6.547E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.247E-13
|
|
|
|
iter # 14 total cpu time : 61.2 secs av.it.: 7.0
|
|
thresh= 3.532E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.947E-13
|
|
|
|
iter # 15 total cpu time : 62.0 secs av.it.: 5.8
|
|
thresh= 7.711E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.002E-14
|
|
|
|
iter # 16 total cpu time : 63.0 secs av.it.: 6.7
|
|
thresh= 1.001E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.475E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 63.8 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.210E-05
|
|
|
|
iter # 2 total cpu time : 64.8 secs av.it.: 6.9
|
|
thresh= 6.489E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.418E-07
|
|
|
|
iter # 3 total cpu time : 65.7 secs av.it.: 7.0
|
|
thresh= 9.175E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.138E-08
|
|
|
|
iter # 4 total cpu time : 66.6 secs av.it.: 6.9
|
|
thresh= 1.067E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.285E-10
|
|
|
|
iter # 5 total cpu time : 67.6 secs av.it.: 7.4
|
|
thresh= 1.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.926E-12
|
|
|
|
iter # 6 total cpu time : 68.6 secs av.it.: 7.3
|
|
thresh= 2.632E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-13
|
|
|
|
iter # 7 total cpu time : 69.5 secs av.it.: 7.4
|
|
thresh= 4.703E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.685E-14
|
|
|
|
iter # 8 total cpu time : 70.6 secs av.it.: 7.7
|
|
thresh= 1.920E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.265E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 24
|
|
List of q in the star:
|
|
1 0.750000000 -0.250000000 0.750000000
|
|
2 0.750000000 -0.250000000 -0.750000000
|
|
3 -0.750000000 -0.250000000 -0.750000000
|
|
4 -0.750000000 -0.250000000 0.750000000
|
|
5 -0.750000000 0.250000000 -0.750000000
|
|
6 -0.250000000 0.750000000 -0.750000000
|
|
7 -0.750000000 0.750000000 -0.250000000
|
|
8 0.750000000 0.250000000 0.750000000
|
|
9 -0.750000000 0.250000000 0.750000000
|
|
10 0.750000000 0.250000000 -0.750000000
|
|
11 -0.750000000 0.750000000 0.250000000
|
|
12 -0.250000000 0.750000000 0.750000000
|
|
13 0.250000000 0.750000000 -0.750000000
|
|
14 -0.250000000 -0.750000000 -0.750000000
|
|
15 0.750000000 0.750000000 -0.250000000
|
|
16 0.750000000 -0.750000000 0.250000000
|
|
17 -0.750000000 -0.750000000 -0.250000000
|
|
18 0.250000000 -0.750000000 0.750000000
|
|
19 -0.750000000 -0.750000000 0.250000000
|
|
20 0.250000000 0.750000000 0.750000000
|
|
21 -0.250000000 -0.750000000 0.750000000
|
|
22 0.750000000 0.750000000 0.250000000
|
|
23 0.250000000 -0.750000000 -0.750000000
|
|
24 0.750000000 -0.750000000 -0.250000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.750000000 -0.250000000 0.750000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.947125 [THz] = 198.374737 [cm-1]
|
|
freq ( 2) = 6.614021 [THz] = 220.619992 [cm-1]
|
|
freq ( 3) = 8.586984 [THz] = 286.430952 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 198.4 [cm-1] --> A''
|
|
freq ( 2 - 2) = 220.6 [cm-1] --> A'
|
|
freq ( 3 - 3) = 286.4 [cm-1] --> A'
|
|
|
|
Calculation of q = 0.5000000 0.0000000 0.5000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 112 40 18 1604 351 102
|
|
Max 113 41 19 1607 354 104
|
|
Sum 451 163 73 6423 1411 411
|
|
|
|
|
|
Title:
|
|
phonons of Ni
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 27.0000 Ry
|
|
charge density cutoff = 300.0000 Ry
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69340 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.000
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 144 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25)
|
|
|
|
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 6.87 MB
|
|
|
|
Estimated total dynamical RAM > 27.49 MB
|
|
Generating pointlists ...
|
|
|
|
Check: negative core charge= -0.000021
|
|
|
|
The potential is recalculated from file :
|
|
/home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/charge-density
|
|
|
|
Starting wfcs are 6 atomic + 3 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-10, avg # of iterations = 14.0
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 14.2874 ev
|
|
|
|
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/
|
|
|
|
phonons of Ni
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 27.0000 Ry
|
|
charge density cut-off = 300.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 0.0000000 0.5000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 25, 25, 25)
|
|
G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
|
|
|
|
number of k points= 288 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 3 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
PHONON : 1m 5.60s CPU 1m13.35s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 73.8 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.042E-02
|
|
|
|
iter # 2 total cpu time : 74.3 secs av.it.: 7.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.946E+00
|
|
|
|
iter # 3 total cpu time : 74.8 secs av.it.: 7.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.768E-02
|
|
|
|
iter # 4 total cpu time : 75.2 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.141E-03
|
|
|
|
iter # 5 total cpu time : 75.6 secs av.it.: 5.4
|
|
thresh= 6.435E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.206E-07
|
|
|
|
iter # 6 total cpu time : 76.1 secs av.it.: 6.8
|
|
thresh= 4.696E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-06
|
|
|
|
iter # 7 total cpu time : 76.5 secs av.it.: 5.3
|
|
thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.243E-09
|
|
|
|
iter # 8 total cpu time : 76.9 secs av.it.: 6.6
|
|
thresh= 3.525E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.920E-09
|
|
|
|
iter # 9 total cpu time : 77.3 secs av.it.: 5.6
|
|
thresh= 4.382E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.120E-12
|
|
|
|
iter # 10 total cpu time : 77.8 secs av.it.: 6.6
|
|
thresh= 2.263E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.968E-13
|
|
|
|
iter # 11 total cpu time : 78.2 secs av.it.: 6.3
|
|
thresh= 9.470E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.357E-13
|
|
|
|
iter # 12 total cpu time : 78.7 secs av.it.: 7.1
|
|
thresh= 3.684E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-13
|
|
|
|
iter # 13 total cpu time : 79.1 secs av.it.: 5.6
|
|
thresh= 3.706E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.633E-13
|
|
|
|
iter # 14 total cpu time : 79.5 secs av.it.: 5.8
|
|
thresh= 5.132E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.774E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 79.9 secs av.it.: 4.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.014E-05
|
|
|
|
iter # 2 total cpu time : 80.4 secs av.it.: 6.8
|
|
thresh= 5.490E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.386E-07
|
|
|
|
iter # 3 total cpu time : 80.8 secs av.it.: 7.0
|
|
thresh= 4.885E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-08
|
|
|
|
iter # 4 total cpu time : 81.3 secs av.it.: 6.9
|
|
thresh= 1.013E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.849E-10
|
|
|
|
iter # 5 total cpu time : 81.8 secs av.it.: 7.3
|
|
thresh= 1.360E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.785E-12
|
|
|
|
iter # 6 total cpu time : 82.3 secs av.it.: 7.4
|
|
thresh= 2.964E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.783E-13
|
|
|
|
iter # 7 total cpu time : 82.8 secs av.it.: 7.4
|
|
thresh= 6.151E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.140E-14
|
|
|
|
iter # 8 total cpu time : 83.3 secs av.it.: 7.7
|
|
thresh= 2.267E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.235E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 83.7 secs av.it.: 4.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.482E-05
|
|
|
|
iter # 2 total cpu time : 84.2 secs av.it.: 7.0
|
|
thresh= 9.737E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-05
|
|
|
|
iter # 3 total cpu time : 84.6 secs av.it.: 6.9
|
|
thresh= 3.321E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.126E-08
|
|
|
|
iter # 4 total cpu time : 85.1 secs av.it.: 7.4
|
|
thresh= 1.458E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.768E-09
|
|
|
|
iter # 5 total cpu time : 85.6 secs av.it.: 7.2
|
|
thresh= 5.261E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.199E-11
|
|
|
|
iter # 6 total cpu time : 86.0 secs av.it.: 7.2
|
|
thresh= 7.210E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.732E-13
|
|
|
|
iter # 7 total cpu time : 86.5 secs av.it.: 7.3
|
|
thresh= 8.205E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.367E-13
|
|
|
|
iter # 8 total cpu time : 87.0 secs av.it.: 7.8
|
|
thresh= 3.697E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.930E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.500000000 0.000000000 0.500000000
|
|
2 -0.500000000 0.000000000 0.500000000
|
|
3 -0.500000000 0.000000000 -0.500000000
|
|
4 0.500000000 0.000000000 -0.500000000
|
|
5 0.000000000 0.500000000 -0.500000000
|
|
6 -0.500000000 0.500000000 0.000000000
|
|
7 0.000000000 0.500000000 0.500000000
|
|
8 0.000000000 -0.500000000 -0.500000000
|
|
9 0.500000000 0.500000000 0.000000000
|
|
10 0.500000000 -0.500000000 0.000000000
|
|
11 -0.500000000 -0.500000000 0.000000000
|
|
12 0.000000000 -0.500000000 0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 0.000000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.720919 [THz] = 157.472923 [cm-1]
|
|
freq ( 2) = 6.185773 [THz] = 206.335188 [cm-1]
|
|
freq ( 3) = 8.089659 [THz] = 269.841966 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 157.5 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2 - 2) = 206.3 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 3 - 3) = 269.8 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.0000000 -1.0000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 112 40 18 1604 351 102
|
|
Max 113 41 19 1607 354 104
|
|
Sum 451 163 73 6423 1411 411
|
|
|
|
|
|
Title:
|
|
phonons of Ni
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 27.0000 Ry
|
|
charge density cutoff = 300.0000 Ry
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69340 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.000
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
|
k( 2) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0000000
|
|
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
|
|
k( 4) = ( -0.3750000 -0.6250000 -0.1250000), wk = 0.0000000
|
|
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
|
|
k( 6) = ( 0.3750000 -1.3750000 0.6250000), wk = 0.0000000
|
|
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
|
|
k( 8) = ( 0.1250000 -1.1250000 0.3750000), wk = 0.0000000
|
|
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500
|
|
k( 10) = ( -0.1250000 -0.3750000 0.1250000), wk = 0.0000000
|
|
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
|
|
k( 12) = ( 0.6250000 -1.1250000 0.8750000), wk = 0.0000000
|
|
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
|
|
k( 14) = ( 0.3750000 -0.8750000 0.6250000), wk = 0.0000000
|
|
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500
|
|
k( 16) = ( -0.1250000 -1.8750000 0.1250000), wk = 0.0000000
|
|
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
|
k( 18) = ( -0.3750000 -0.6250000 0.3750000), wk = 0.0000000
|
|
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
|
|
k( 20) = ( 0.3750000 -1.3750000 1.1250000), wk = 0.0000000
|
|
k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0312500
|
|
k( 22) = ( 0.3750000 -1.1250000 -0.3750000), wk = 0.0000000
|
|
k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0312500
|
|
k( 24) = ( -0.3750000 -0.3750000 0.3750000), wk = 0.0000000
|
|
k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500
|
|
k( 26) = ( -0.1250000 -0.6250000 0.1250000), wk = 0.0000000
|
|
k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000
|
|
k( 28) = ( 0.6250000 -0.8750000 -0.1250000), wk = 0.0000000
|
|
k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
|
|
k( 30) = ( -0.1250000 -0.1250000 0.6250000), wk = 0.0000000
|
|
k( 31) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0625000
|
|
k( 32) = ( -0.1250000 -0.3750000 -0.8750000), wk = 0.0000000
|
|
k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
|
|
k( 34) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0000000
|
|
k( 35) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0625000
|
|
k( 36) = ( 0.1250000 -0.6250000 -0.6250000), wk = 0.0000000
|
|
k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000
|
|
k( 38) = ( -0.8750000 -0.8750000 -0.1250000), wk = 0.0000000
|
|
k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0312500
|
|
k( 40) = ( -0.3750000 0.1250000 0.3750000), wk = 0.0000000
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25)
|
|
|
|
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 6.90 MB
|
|
|
|
Estimated total dynamical RAM > 27.58 MB
|
|
Generating pointlists ...
|
|
|
|
Check: negative core charge= -0.000021
|
|
|
|
The potential is recalculated from file :
|
|
/home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/charge-density
|
|
|
|
Starting wfcs are 6 atomic + 3 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-10, avg # of iterations = 14.1
|
|
|
|
total cpu time spent up to now is 12.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
5.8697 11.5739 11.8319 11.8319 12.8613 12.8613 35.2151 39.1170
|
|
41.0563
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
|
|
|
|
9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9790 26.3754
|
|
30.0885
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
|
|
|
|
8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6458
|
|
39.6758
|
|
|
|
k =-0.3750-0.6250-0.1250 ( 174 PWs) bands (ev):
|
|
|
|
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0932 29.7562
|
|
32.8980
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
|
|
|
|
9.6624 11.5167 11.9827 12.1971 13.5534 15.4848 20.4983 33.7468
|
|
36.0279
|
|
|
|
k = 0.3750-1.3750 0.6250 ( 172 PWs) bands (ev):
|
|
|
|
9.6624 11.5167 11.9827 12.1971 13.5534 15.4848 20.4983 33.7468
|
|
36.0279
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
|
|
|
|
7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2535
|
|
36.8262
|
|
|
|
k = 0.1250-1.1250 0.3750 ( 179 PWs) bands (ev):
|
|
|
|
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
|
|
28.3110
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
|
|
|
|
9.3859 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072
|
|
32.3294
|
|
|
|
k =-0.1250-0.3750 0.1250 ( 169 PWs) bands (ev):
|
|
|
|
7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2535
|
|
36.8262
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
|
|
|
|
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
|
|
28.3110
|
|
|
|
k = 0.6250-1.1250 0.8750 ( 169 PWs) bands (ev):
|
|
|
|
7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2535
|
|
36.8262
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
|
|
|
|
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0932 29.7562
|
|
32.8980
|
|
|
|
k = 0.3750-0.8750 0.6250 ( 174 PWs) bands (ev):
|
|
|
|
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0932 29.7562
|
|
32.8980
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
|
|
|
|
9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9790 26.3754
|
|
30.0885
|
|
|
|
k =-0.1250-1.8750 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
5.8697 11.5739 11.8319 11.8319 12.8613 12.8613 35.2151 39.1170
|
|
41.0563
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
9.0450 11.8255 11.8255 12.3364 13.3397 13.3397 23.0016 37.0669
|
|
39.2790
|
|
|
|
k =-0.3750-0.6250 0.3750 ( 172 PWs) bands (ev):
|
|
|
|
9.6624 11.5167 11.9827 12.1971 13.5534 15.4848 20.4983 33.7468
|
|
36.0279
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
|
|
|
|
10.3654 11.0168 11.5578 12.5018 13.2687 17.7551 21.2364 27.2375
|
|
34.3327
|
|
|
|
k = 0.3750-1.3750 1.1250 ( 174 PWs) bands (ev):
|
|
|
|
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0932 29.7562
|
|
32.8980
|
|
|
|
k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev):
|
|
|
|
8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6458
|
|
39.6758
|
|
|
|
k = 0.3750-1.1250-0.3750 ( 176 PWs) bands (ev):
|
|
|
|
10.3654 11.0168 11.5578 12.5018 13.2687 17.7551 21.2364 27.2375
|
|
34.3327
|
|
|
|
k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev):
|
|
|
|
9.6624 11.5167 11.9827 12.1971 13.5534 15.4848 20.4983 33.7468
|
|
36.0279
|
|
|
|
k =-0.3750-0.3750 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
9.0450 11.8255 11.8255 12.3364 13.3397 13.3397 23.0016 37.0669
|
|
39.2790
|
|
|
|
k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev):
|
|
|
|
7.3631 11.1757 12.0273 12.1377 12.6935 13.1369 31.2698 36.2535
|
|
36.8262
|
|
|
|
k =-0.1250-0.6250 0.1250 ( 178 PWs) bands (ev):
|
|
|
|
9.3859 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072
|
|
32.3294
|
|
|
|
k = 0.6250 0.1250-0.1250 ( 178 PWs) bands (ev):
|
|
|
|
9.3859 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072
|
|
32.3294
|
|
|
|
k = 0.6250-0.8750-0.1250 ( 179 PWs) bands (ev):
|
|
|
|
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
|
|
28.3110
|
|
|
|
k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev):
|
|
|
|
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
|
|
28.3110
|
|
|
|
k =-0.1250-0.1250 0.6250 ( 178 PWs) bands (ev):
|
|
|
|
9.3859 10.5803 12.0474 12.7104 13.4797 13.7867 28.1568 31.5072
|
|
32.3294
|
|
|
|
k =-0.1250 0.6250-0.8750 ( 179 PWs) bands (ev):
|
|
|
|
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
|
|
28.3110
|
|
|
|
k =-0.1250-0.3750-0.8750 ( 179 PWs) bands (ev):
|
|
|
|
10.3860 10.6412 11.6238 12.9147 13.5152 19.0390 22.3265 26.0101
|
|
28.3110
|
|
|
|
k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0932 29.7562
|
|
32.8980
|
|
|
|
k = 0.1250-0.3750 0.3750 ( 171 PWs) bands (ev):
|
|
|
|
8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6458
|
|
39.6758
|
|
|
|
k = 0.1250 0.3750-0.6250 ( 174 PWs) bands (ev):
|
|
|
|
10.0139 11.0553 11.4269 12.4907 13.2324 15.3091 24.0932 29.7562
|
|
32.8980
|
|
|
|
k = 0.1250-0.6250-0.6250 ( 176 PWs) bands (ev):
|
|
|
|
10.3654 11.0168 11.5578 12.5018 13.2687 17.7551 21.2364 27.2375
|
|
34.3327
|
|
|
|
k =-0.8750 0.1250-0.1250 ( 176 PWs) bands (ev):
|
|
|
|
9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9790 26.3754
|
|
30.0885
|
|
|
|
k =-0.8750-0.8750-0.1250 ( 176 PWs) bands (ev):
|
|
|
|
9.7774 10.1644 12.8693 13.3037 13.6224 16.7880 24.9790 26.3754
|
|
30.0885
|
|
|
|
k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev):
|
|
|
|
10.3654 11.0168 11.5578 12.5018 13.2687 17.7551 21.2364 27.2375
|
|
34.3327
|
|
|
|
k =-0.3750 0.1250 0.3750 ( 171 PWs) bands (ev):
|
|
|
|
8.5750 11.2500 11.8343 12.1287 12.7521 13.6728 27.1042 32.6458
|
|
39.6758
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
5.8235 12.4452 12.7307 12.7307 13.5994 13.5994 35.2386 38.9838
|
|
41.0911
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
|
|
|
|
10.2090 10.8957 13.6527 14.1097 14.5846 17.0385 25.1835 26.4722
|
|
30.1022
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
|
|
|
|
8.6208 11.9920 12.5953 12.9299 13.5959 14.4987 27.2785 32.7142
|
|
39.6076
|
|
|
|
k =-0.3750-0.6250-0.1250 ( 174 PWs) bands (ev):
|
|
|
|
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
|
|
32.9693
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
|
|
|
|
10.1825 12.1398 12.7501 12.7926 14.4701 15.8906 20.9029 33.7520
|
|
36.0974
|
|
|
|
k = 0.3750-1.3750 0.6250 ( 172 PWs) bands (ev):
|
|
|
|
10.1825 12.1398 12.7501 12.7926 14.4701 15.8906 20.9029 33.7520
|
|
36.0974
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
|
|
|
|
7.3328 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3333
|
|
36.7643
|
|
|
|
k = 0.1250-1.1250 0.3750 ( 179 PWs) bands (ev):
|
|
|
|
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5349 26.1705
|
|
28.4085
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
|
|
|
|
9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780
|
|
32.3841
|
|
|
|
k =-0.1250-0.3750 0.1250 ( 169 PWs) bands (ev):
|
|
|
|
7.3328 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3333
|
|
36.7643
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
|
|
|
|
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5349 26.1705
|
|
28.4085
|
|
|
|
k = 0.6250-1.1250 0.8750 ( 169 PWs) bands (ev):
|
|
|
|
7.3328 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3333
|
|
36.7643
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
|
|
|
|
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
|
|
32.9693
|
|
|
|
k = 0.3750-0.8750 0.6250 ( 174 PWs) bands (ev):
|
|
|
|
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
|
|
32.9693
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
|
|
|
|
10.2090 10.8957 13.6527 14.1097 14.5846 17.0385 25.1835 26.4722
|
|
30.1022
|
|
|
|
k =-0.1250-1.8750 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
5.8235 12.4452 12.7307 12.7307 13.5994 13.5994 35.2386 38.9838
|
|
41.0911
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
9.3305 12.6014 12.6014 12.6765 14.2265 14.2265 23.2891 36.8995
|
|
39.3685
|
|
|
|
k =-0.3750-0.6250 0.3750 ( 172 PWs) bands (ev):
|
|
|
|
10.1825 12.1398 12.7501 12.7926 14.4701 15.8906 20.9029 33.7520
|
|
36.0974
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
|
|
|
|
10.9698 11.5109 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703
|
|
34.3959
|
|
|
|
k = 0.3750-1.3750 1.1250 ( 174 PWs) bands (ev):
|
|
|
|
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
|
|
32.9693
|
|
|
|
k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev):
|
|
|
|
8.6208 11.9920 12.5953 12.9299 13.5959 14.4987 27.2785 32.7142
|
|
39.6076
|
|
|
|
k = 0.3750-1.1250-0.3750 ( 176 PWs) bands (ev):
|
|
|
|
10.9698 11.5109 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703
|
|
34.3959
|
|
|
|
k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev):
|
|
|
|
10.1825 12.1398 12.7501 12.7926 14.4701 15.8906 20.9029 33.7520
|
|
36.0974
|
|
|
|
k =-0.3750-0.3750 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
9.3305 12.6014 12.6014 12.6765 14.2265 14.2265 23.2891 36.8995
|
|
39.3685
|
|
|
|
k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev):
|
|
|
|
7.3328 11.9983 12.8358 13.0200 13.4875 13.9186 31.3755 36.3333
|
|
36.7643
|
|
|
|
k =-0.1250-0.6250 0.1250 ( 178 PWs) bands (ev):
|
|
|
|
9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780
|
|
32.3841
|
|
|
|
k = 0.6250 0.1250-0.1250 ( 178 PWs) bands (ev):
|
|
|
|
9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780
|
|
32.3841
|
|
|
|
k = 0.6250-0.8750-0.1250 ( 179 PWs) bands (ev):
|
|
|
|
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5349 26.1705
|
|
28.4085
|
|
|
|
k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev):
|
|
|
|
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5349 26.1705
|
|
28.4085
|
|
|
|
k =-0.1250-0.1250 0.6250 ( 178 PWs) bands (ev):
|
|
|
|
9.5396 11.3428 12.7065 13.5760 14.3301 14.5163 28.2785 31.5780
|
|
32.3841
|
|
|
|
k =-0.1250 0.6250-0.8750 ( 179 PWs) bands (ev):
|
|
|
|
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5349 26.1705
|
|
28.4085
|
|
|
|
k =-0.1250-0.3750-0.8750 ( 179 PWs) bands (ev):
|
|
|
|
10.8818 11.3221 12.3443 13.6454 14.5133 19.3212 22.5349 26.1705
|
|
28.4085
|
|
|
|
k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
|
|
32.9693
|
|
|
|
k = 0.1250-0.3750 0.3750 ( 171 PWs) bands (ev):
|
|
|
|
8.6208 11.9920 12.5953 12.9299 13.5959 14.4987 27.2785 32.7142
|
|
39.6076
|
|
|
|
k = 0.1250 0.3750-0.6250 ( 174 PWs) bands (ev):
|
|
|
|
10.3493 11.6766 12.1579 13.2575 14.1340 15.9186 24.3093 29.8490
|
|
32.9693
|
|
|
|
k = 0.1250-0.6250-0.6250 ( 176 PWs) bands (ev):
|
|
|
|
10.9698 11.5109 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703
|
|
34.3959
|
|
|
|
k =-0.8750 0.1250-0.1250 ( 176 PWs) bands (ev):
|
|
|
|
10.2090 10.8957 13.6527 14.1097 14.5846 17.0385 25.1835 26.4722
|
|
30.1022
|
|
|
|
k =-0.8750-0.8750-0.1250 ( 176 PWs) bands (ev):
|
|
|
|
10.2090 10.8957 13.6527 14.1097 14.5846 17.0385 25.1835 26.4722
|
|
30.1022
|
|
|
|
k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev):
|
|
|
|
10.9698 11.5109 12.2800 13.2468 14.2186 18.1064 21.5401 27.3703
|
|
34.3959
|
|
|
|
k =-0.3750 0.1250 0.3750 ( 171 PWs) bands (ev):
|
|
|
|
8.6208 11.9920 12.5953 12.9299 13.5959 14.4987 27.2785 32.7142
|
|
39.6076
|
|
|
|
the Fermi energy is 14.2874 ev
|
|
|
|
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/
|
|
|
|
phonons of Ni
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 27.0000 Ry
|
|
charge density cut-off = 300.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
17 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 25, 25, 25)
|
|
G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
|
|
|
|
number of k points= 80 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, D_4h(4/mmm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_2u X_4' M_4' To be done
|
|
|
|
Representation 2 2 modes -E_u X_5' M_5' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
PHONON : 1m18.53s CPU 1m27.96s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 88.1 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.698E-04
|
|
|
|
iter # 2 total cpu time : 88.3 secs av.it.: 6.8
|
|
thresh= 2.168E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.689E-04
|
|
|
|
iter # 3 total cpu time : 88.4 secs av.it.: 6.3
|
|
thresh= 1.640E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.460E-08
|
|
|
|
iter # 4 total cpu time : 88.6 secs av.it.: 6.6
|
|
thresh= 1.860E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.151E-10
|
|
|
|
iter # 5 total cpu time : 88.7 secs av.it.: 5.8
|
|
thresh= 1.775E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-11
|
|
|
|
iter # 6 total cpu time : 88.9 secs av.it.: 6.1
|
|
thresh= 3.194E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.186E-14
|
|
|
|
iter # 7 total cpu time : 89.0 secs av.it.: 6.6
|
|
thresh= 2.277E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.389E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 89.3 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.425E-05
|
|
|
|
iter # 2 total cpu time : 89.6 secs av.it.: 7.4
|
|
thresh= 3.776E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.395E-07
|
|
|
|
iter # 3 total cpu time : 89.9 secs av.it.: 7.3
|
|
thresh= 7.345E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.167E-09
|
|
|
|
iter # 4 total cpu time : 90.2 secs av.it.: 6.8
|
|
thresh= 5.628E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.795E-12
|
|
|
|
iter # 5 total cpu time : 90.5 secs av.it.: 6.9
|
|
thresh= 2.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.497E-13
|
|
|
|
iter # 6 total cpu time : 90.8 secs av.it.: 7.1
|
|
thresh= 3.869E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.874E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -1.000000000 0.000000000
|
|
2 -1.000000000 0.000000000 0.000000000
|
|
3 0.000000000 0.000000000 -1.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 -1.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.621627 [THz] = 220.873705 [cm-1]
|
|
freq ( 2) = 6.621627 [THz] = 220.873705 [cm-1]
|
|
freq ( 3) = 8.965810 [THz] = 299.067238 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_4h(4/mmm) point group:
|
|
|
|
freq ( 1 - 2) = 220.9 [cm-1] --> E_u X_5' M_5'
|
|
freq ( 3 - 3) = 299.1 [cm-1] --> A_2u X_4' M_4'
|
|
|
|
Calculation of q = -0.5000000 -1.0000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 112 40 18 1604 351 102
|
|
Max 113 41 19 1607 354 104
|
|
Sum 451 163 73 6423 1411 411
|
|
|
|
|
|
Title:
|
|
phonons of Ni
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 27.0000 Ry
|
|
charge density cutoff = 300.0000 Ry
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69340 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.000
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 64 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
|
k( 2) = ( -0.6250000 -0.8750000 0.1250000), wk = 0.0000000
|
|
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
|
|
k( 4) = ( -0.8750000 -0.6250000 -0.1250000), wk = 0.0000000
|
|
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
|
|
k( 6) = ( -0.1250000 -1.3750000 0.6250000), wk = 0.0000000
|
|
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
|
|
k( 8) = ( -0.3750000 -1.1250000 0.3750000), wk = 0.0000000
|
|
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500
|
|
k( 10) = ( -0.6250000 -0.3750000 0.1250000), wk = 0.0000000
|
|
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500
|
|
k( 12) = ( 0.1250000 -1.1250000 0.8750000), wk = 0.0000000
|
|
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500
|
|
k( 14) = ( -0.1250000 -0.8750000 0.6250000), wk = 0.0000000
|
|
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500
|
|
k( 16) = ( -0.6250000 -1.8750000 0.1250000), wk = 0.0000000
|
|
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
|
|
k( 18) = ( -0.8750000 -0.6250000 0.3750000), wk = 0.0000000
|
|
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
|
|
k( 20) = ( -0.1250000 -1.3750000 1.1250000), wk = 0.0000000
|
|
k( 21) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0312500
|
|
k( 22) = ( -0.3750000 -1.3750000 0.3750000), wk = 0.0000000
|
|
k( 23) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0312500
|
|
k( 24) = ( -0.1250000 -1.3750000 -0.1250000), wk = 0.0000000
|
|
k( 25) = ( -0.6250000 0.3750000 -0.3750000), wk = 0.0312500
|
|
k( 26) = ( -1.1250000 -0.6250000 -0.3750000), wk = 0.0000000
|
|
k( 27) = ( -0.3750000 0.3750000 0.6250000), wk = 0.0312500
|
|
k( 28) = ( -0.8750000 -0.6250000 0.6250000), wk = 0.0000000
|
|
k( 29) = ( -0.3750000 0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 30) = ( -0.8750000 -0.8750000 -0.1250000), wk = 0.0000000
|
|
k( 31) = ( -0.1250000 0.1250000 0.3750000), wk = 0.0312500
|
|
k( 32) = ( -0.6250000 -0.8750000 0.3750000), wk = 0.0000000
|
|
k( 33) = ( 0.1250000 0.6250000 -0.1250000), wk = 0.0312500
|
|
k( 34) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0000000
|
|
k( 35) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 36) = ( 0.1250000 -0.8750000 -0.1250000), wk = 0.0000000
|
|
k( 37) = ( -0.8750000 0.1250000 -0.6250000), wk = 0.0312500
|
|
k( 38) = ( -1.3750000 -0.8750000 -0.6250000), wk = 0.0000000
|
|
k( 39) = ( 0.8750000 -0.1250000 0.6250000), wk = 0.0312500
|
|
k( 40) = ( 0.3750000 -1.1250000 0.6250000), wk = 0.0000000
|
|
k( 41) = ( -0.6250000 0.1250000 0.8750000), wk = 0.0312500
|
|
k( 42) = ( -1.1250000 -0.8750000 0.8750000), wk = 0.0000000
|
|
k( 43) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500
|
|
k( 44) = ( -0.6250000 -0.1250000 0.6250000), wk = 0.0000000
|
|
k( 45) = ( 0.1250000 0.8750000 -0.6250000), wk = 0.0312500
|
|
k( 46) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0000000
|
|
k( 47) = ( -0.6250000 -0.1250000 -0.3750000), wk = 0.0312500
|
|
k( 48) = ( -1.1250000 -1.1250000 -0.3750000), wk = 0.0000000
|
|
k( 49) = ( 0.6250000 0.1250000 0.3750000), wk = 0.0312500
|
|
k( 50) = ( 0.1250000 -0.8750000 0.3750000), wk = 0.0000000
|
|
k( 51) = ( -0.3750000 -0.1250000 0.6250000), wk = 0.0312500
|
|
k( 52) = ( -0.8750000 -1.1250000 0.6250000), wk = 0.0000000
|
|
k( 53) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500
|
|
k( 54) = ( -0.3750000 -0.3750000 0.3750000), wk = 0.0000000
|
|
k( 55) = ( -0.1250000 0.6250000 -0.3750000), wk = 0.0312500
|
|
k( 56) = ( -0.6250000 -0.3750000 -0.3750000), wk = 0.0000000
|
|
k( 57) = ( 0.1250000 -0.8750000 -0.1250000), wk = 0.0312500
|
|
k( 58) = ( -0.3750000 -1.8750000 -0.1250000), wk = 0.0000000
|
|
k( 59) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500
|
|
k( 60) = ( -1.3750000 -0.8750000 -0.1250000), wk = 0.0000000
|
|
k( 61) = ( -1.1250000 0.3750000 -0.3750000), wk = 0.0312500
|
|
k( 62) = ( -1.6250000 -0.6250000 -0.3750000), wk = 0.0000000
|
|
k( 63) = ( -0.3750000 0.3750000 1.1250000), wk = 0.0312500
|
|
k( 64) = ( -0.8750000 -0.6250000 1.1250000), wk = 0.0000000
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25)
|
|
|
|
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 6.90 MB
|
|
|
|
Estimated total dynamical RAM > 27.62 MB
|
|
Generating pointlists ...
|
|
|
|
Check: negative core charge= -0.000021
|
|
|
|
The potential is recalculated from file :
|
|
/home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/charge-density
|
|
|
|
Starting wfcs are 6 atomic + 3 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-10, avg # of iterations = 13.7
|
|
|
|
total cpu time spent up to now is 13.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 14.2874 ev
|
|
|
|
Writing output data file /home/giannozz/q-e-mio/tempdir/_ph0/nickel.save/
|
|
|
|
phonons of Ni
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6500 a.u.
|
|
unit-cell volume = 73.5199 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 27.0000 Ry
|
|
charge density cut-off = 300.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.5000000 -1.0000000 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 25, 25, 25)
|
|
G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
|
|
|
|
number of k points= 128 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Ni.pbe-nd-rrkjus.UPF
|
|
MD5 check sum: d71bc9c4c8adef96ad6fe9664ede368e
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1203 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -B_2 X_3 W_2 To be done
|
|
|
|
Representation 2 2 modes -E X_5 W_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
PHONON : 1m22.30s CPU 1m32.09s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 92.3 secs av.it.: 4.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.983E-05
|
|
|
|
iter # 2 total cpu time : 92.5 secs av.it.: 7.1
|
|
thresh= 9.992E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.487E-05
|
|
|
|
iter # 3 total cpu time : 92.7 secs av.it.: 7.0
|
|
thresh= 3.856E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.452E-08
|
|
|
|
iter # 4 total cpu time : 93.0 secs av.it.: 7.5
|
|
thresh= 1.566E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.225E-09
|
|
|
|
iter # 5 total cpu time : 93.2 secs av.it.: 7.3
|
|
thresh= 5.679E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.164E-10
|
|
|
|
iter # 6 total cpu time : 93.4 secs av.it.: 7.3
|
|
thresh= 1.079E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.471E-12
|
|
|
|
iter # 7 total cpu time : 93.7 secs av.it.: 7.6
|
|
thresh= 1.572E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.807E-13
|
|
|
|
iter # 8 total cpu time : 93.9 secs av.it.: 8.1
|
|
thresh= 7.620E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.623E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 94.3 secs av.it.: 4.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.800E-05
|
|
|
|
iter # 2 total cpu time : 94.8 secs av.it.: 7.8
|
|
thresh= 6.929E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-05
|
|
|
|
iter # 3 total cpu time : 95.2 secs av.it.: 7.5
|
|
thresh= 3.509E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.062E-09
|
|
|
|
iter # 4 total cpu time : 95.7 secs av.it.: 8.0
|
|
thresh= 7.786E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.462E-10
|
|
|
|
iter # 5 total cpu time : 96.1 secs av.it.: 7.9
|
|
thresh= 2.112E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.139E-11
|
|
|
|
iter # 6 total cpu time : 96.6 secs av.it.: 7.9
|
|
thresh= 3.375E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.252E-13
|
|
|
|
iter # 7 total cpu time : 97.1 secs av.it.: 7.9
|
|
thresh= 3.538E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-14
|
|
|
|
iter # 8 total cpu time : 97.6 secs av.it.: 8.4
|
|
thresh= 1.226E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.651E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 -0.500000000 -1.000000000 0.000000000
|
|
2 0.000000000 1.000000000 0.500000000
|
|
3 0.000000000 -1.000000000 -0.500000000
|
|
4 0.500000000 1.000000000 0.000000000
|
|
5 -1.000000000 -0.500000000 0.000000000
|
|
6 0.000000000 -0.500000000 -1.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.500000000 -1.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.767337 [THz] = 225.734076 [cm-1]
|
|
freq ( 2) = 7.847085 [THz] = 261.750565 [cm-1]
|
|
freq ( 3) = 7.847085 [THz] = 261.750565 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_2d (-42m) point group:
|
|
|
|
freq ( 1 - 1) = 225.7 [cm-1] --> B_2 X_3 W_2
|
|
freq ( 2 - 3) = 261.8 [cm-1] --> E X_5 W_3
|
|
|
|
init_run : 0.48s CPU 0.52s WALL ( 7 calls)
|
|
electrons : 11.82s CPU 12.91s WALL ( 7 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
potinit : 0.03s CPU 0.04s WALL ( 7 calls)
|
|
hinit0 : 0.41s CPU 0.42s WALL ( 7 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 11.81s CPU 12.90s WALL ( 7 calls)
|
|
v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls)
|
|
newd : 0.03s CPU 0.03s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.40s CPU 0.44s WALL ( 29408 calls)
|
|
cegterg : 10.88s CPU 11.88s WALL ( 1593 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 47.30s CPU 53.10s WALL ( 224730 calls)
|
|
s_psi : 2.53s CPU 2.87s WALL ( 449217 calls)
|
|
g_psi : 0.05s CPU 0.06s WALL ( 22398 calls)
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cdiaghg : 3.57s CPU 3.88s WALL ( 23990 calls)
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|
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|
Called by h_psi:
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|
h_psi:calbec : 2.94s CPU 3.30s WALL ( 224730 calls)
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vloc_psi : 42.15s CPU 47.31s WALL ( 224730 calls)
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|
add_vuspsi : 1.27s CPU 1.44s WALL ( 224730 calls)
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|
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|
General routines
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|
calbec : 5.49s CPU 6.18s WALL ( 498161 calls)
|
|
fft : 0.66s CPU 0.72s WALL ( 7372 calls)
|
|
ffts : 0.08s CPU 0.10s WALL ( 3557 calls)
|
|
fftw : 48.28s CPU 54.25s WALL ( 2770904 calls)
|
|
interpolate : 0.10s CPU 0.12s WALL ( 924 calls)
|
|
davcio : 0.71s CPU 1.01s WALL ( 129200 calls)
|
|
|
|
Parallel routines
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|
fft_scatt_xy : 7.06s CPU 7.97s WALL ( 2781833 calls)
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|
fft_scatt_yz : 26.61s CPU 29.97s WALL ( 2781833 calls)
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|
|
|
PHONON : 1m27.22s CPU 1m37.60s WALL
|
|
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|
INITIALIZATION:
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|
phq_setup : 0.15s CPU 0.16s WALL ( 8 calls)
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|
phq_init : 1.92s CPU 1.99s WALL ( 8 calls)
|
|
|
|
phq_init : 1.92s CPU 1.99s WALL ( 8 calls)
|
|
set_drhoc : 0.28s CPU 0.29s WALL ( 24 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
init_us_1 : 0.44s CPU 0.45s WALL ( 8 calls)
|
|
newd : 0.03s CPU 0.03s WALL ( 8 calls)
|
|
dvanqq : 0.18s CPU 0.18s WALL ( 8 calls)
|
|
drho : 1.06s CPU 1.11s WALL ( 8 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.47s CPU 0.47s WALL ( 8 calls)
|
|
phqscf : 72.37s CPU 81.50s WALL ( 8 calls)
|
|
dynmatrix : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
|
|
phqscf : 72.37s CPU 81.50s WALL ( 8 calls)
|
|
solve_linter : 72.10s CPU 81.20s WALL ( 17 calls)
|
|
drhodv : 0.26s CPU 0.28s WALL ( 17 calls)
|
|
|
|
dynmat0 : 0.47s CPU 0.47s WALL ( 8 calls)
|
|
dynmat_us : 0.24s CPU 0.24s WALL ( 8 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
dynmatcc : 0.22s CPU 0.22s WALL ( 8 calls)
|
|
|
|
dynmat_us : 0.24s CPU 0.24s WALL ( 8 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
phqscf : 72.37s CPU 81.50s WALL ( 8 calls)
|
|
solve_linter : 72.10s CPU 81.20s WALL ( 17 calls)
|
|
|
|
solve_linter : 72.10s CPU 81.20s WALL ( 17 calls)
|
|
dvqpsi_us : 1.33s CPU 1.50s WALL ( 2448 calls)
|
|
ortho : 1.09s CPU 1.23s WALL ( 25340 calls)
|
|
cgsolve : 52.50s CPU 59.18s WALL ( 25340 calls)
|
|
incdrhoscf : 5.90s CPU 6.66s WALL ( 25340 calls)
|
|
addusddens : 0.84s CPU 0.88s WALL ( 181 calls)
|
|
vpsifft : 5.16s CPU 5.83s WALL ( 22892 calls)
|
|
dv_of_drho : 0.63s CPU 0.65s WALL ( 211 calls)
|
|
mix_pot : 0.12s CPU 0.15s WALL ( 164 calls)
|
|
ef_shift : 0.01s CPU 0.01s WALL ( 7 calls)
|
|
localdos : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
psymdvscf : 1.90s CPU 1.94s WALL ( 164 calls)
|
|
newdq : 0.80s CPU 0.90s WALL ( 164 calls)
|
|
adddvscf : 0.37s CPU 0.42s WALL ( 22892 calls)
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 17 calls)
|
|
|
|
dvqpsi_us : 1.33s CPU 1.50s WALL ( 2448 calls)
|
|
dvqpsi_us_on : 0.44s CPU 0.50s WALL ( 2448 calls)
|
|
|
|
cgsolve : 52.50s CPU 59.18s WALL ( 25340 calls)
|
|
ch_psi : 49.53s CPU 55.81s WALL ( 199147 calls)
|
|
|
|
ch_psi : 49.53s CPU 55.81s WALL ( 199147 calls)
|
|
h_psi : 47.30s CPU 53.10s WALL ( 224730 calls)
|
|
last : 5.91s CPU 6.66s WALL ( 199147 calls)
|
|
|
|
h_psi : 47.30s CPU 53.10s WALL ( 224730 calls)
|
|
add_vuspsi : 1.27s CPU 1.44s WALL ( 224730 calls)
|
|
|
|
incdrhoscf : 5.90s CPU 6.66s WALL ( 25340 calls)
|
|
addusdbec : 0.49s CPU 0.54s WALL ( 27788 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 17 calls)
|
|
|
|
General routines
|
|
calbec : 5.49s CPU 6.18s WALL ( 498161 calls)
|
|
fft : 0.66s CPU 0.72s WALL ( 7372 calls)
|
|
ffts : 0.08s CPU 0.10s WALL ( 3557 calls)
|
|
fftw : 48.28s CPU 54.25s WALL ( 2770904 calls)
|
|
davcio : 0.71s CPU 1.01s WALL ( 129200 calls)
|
|
write_rec : 0.11s CPU 0.12s WALL ( 181 calls)
|
|
|
|
|
|
PHONON : 1m27.22s CPU 1m37.60s WALL
|
|
|
|
|
|
This run was terminated on: 9:47:49 19Mar2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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