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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:18: 2
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading data from directory:
/home/pietro/espresso-svn/tempdir/ni_so.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 112 40 15 1604 351 82
Max 113 41 16 1607 354 83
Sum 451 163 61 6423 1411 331
Check: negative/imaginary core charge= -0.000003 0.000000
Calculation of q = 0.0000000 0.0000000 0.0000000
Fixed quantization axis for GGA: 1.000000 0.000000 -0.000000
phonons of Ni at Gamma
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-16
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Noncollinear calculation with spin-orbit
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 0.0000000 0.0000000 )
16 Sym.Ops. (no q -> -q+G )
G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
number of k points= 63 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0092593
k( 2) = ( -0.2500000 0.2500000 -0.0833333), wk = 0.0185185
k( 3) = ( -0.4166667 0.4166667 -0.2500000), wk = 0.0185185
k( 4) = ( 0.4166667 -0.4166667 0.5833333), wk = 0.0185185
k( 5) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0185185
k( 6) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0185185
k( 7) = ( -0.0833333 0.4166667 0.0833333), wk = 0.0185185
k( 8) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0185185
k( 9) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0185185
k( 10) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0185185
k( 11) = ( 0.2500000 0.0833333 0.4166667), wk = 0.0185185
k( 12) = ( -0.0833333 0.7500000 0.0833333), wk = 0.0185185
k( 13) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0185185
k( 14) = ( 0.5833333 0.0833333 0.7500000), wk = 0.0185185
k( 15) = ( 0.4166667 0.2500000 0.5833333), wk = 0.0185185
k( 16) = ( -0.0833333 -0.9166667 0.0833333), wk = 0.0185185
k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.0185185
k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0185185
k( 19) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0092593
k( 20) = ( -0.4166667 0.4166667 0.0833333), wk = 0.0185185
k( 21) = ( 0.4166667 -0.4166667 0.9166667), wk = 0.0185185
k( 22) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0185185
k( 23) = ( -0.2500000 0.5833333 0.2500000), wk = 0.0185185
k( 24) = ( 0.5833333 -0.2500000 1.0833333), wk = 0.0185185
k( 25) = ( 0.4166667 -0.0833333 0.9166667), wk = 0.0185185
k( 26) = ( -0.2500000 -1.0833333 0.2500000), wk = 0.0185185
k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0092593
k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0185185
k( 29) = ( -0.0833333 -0.2500000 0.2500000), wk = 0.0092593
k( 30) = ( -0.2500000 -0.4166667 0.4166667), wk = 0.0092593
k( 31) = ( 0.5833333 0.4166667 -0.4166667), wk = 0.0092593
k( 32) = ( 0.4166667 0.2500000 -0.2500000), wk = 0.0092593
k( 33) = ( 0.2500000 0.0833333 -0.0833333), wk = 0.0092593
k( 34) = ( 0.4166667 0.0833333 -0.0833333), wk = 0.0092593
k( 35) = ( 0.5833333 -0.0833333 -0.2500000), wk = 0.0185185
k( 36) = ( -0.0833333 -0.2500000 0.5833333), wk = 0.0185185
k( 37) = ( -0.2500000 0.7500000 0.5833333), wk = 0.0185185
k( 38) = ( 0.7500000 0.5833333 -0.2500000), wk = 0.0185185
k( 39) = ( -0.0833333 0.5833333 0.4166667), wk = 0.0185185
k( 40) = ( 0.5833333 0.4166667 -0.0833333), wk = 0.0185185
k( 41) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0185185
k( 42) = ( 0.4166667 0.2500000 0.0833333), wk = 0.0185185
k( 43) = ( 0.7500000 0.0833333 -0.0833333), wk = 0.0092593
k( 44) = ( -0.0833333 0.9166667 0.7500000), wk = 0.0185185
k( 45) = ( 0.9166667 0.7500000 -0.0833333), wk = 0.0185185
k( 46) = ( 0.0833333 0.7500000 0.5833333), wk = 0.0185185
k( 47) = ( 0.7500000 0.5833333 0.0833333), wk = 0.0185185
k( 48) = ( 0.2500000 0.5833333 0.4166667), wk = 0.0185185
k( 49) = ( 0.5833333 0.4166667 0.2500000), wk = 0.0185185
k( 50) = ( -0.9166667 0.0833333 -0.0833333), wk = 0.0092593
k( 51) = ( -0.7500000 -0.0833333 -0.2500000), wk = 0.0185185
k( 52) = ( -0.0833333 -0.2500000 -0.7500000), wk = 0.0185185
k( 53) = ( -0.5833333 0.0833333 -0.0833333), wk = 0.0092593
k( 54) = ( 0.0833333 -0.4166667 0.4166667), wk = 0.0092593
k( 55) = ( 0.9166667 0.4166667 -0.4166667), wk = 0.0092593
k( 56) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0092593
k( 57) = ( 0.5833333 0.2500000 -0.2500000), wk = 0.0092593
k( 58) = ( -0.2500000 1.0833333 0.5833333), wk = 0.0185185
k( 59) = ( 1.0833333 0.5833333 -0.2500000), wk = 0.0185185
k( 60) = ( -0.0833333 0.9166667 0.4166667), wk = 0.0185185
k( 61) = ( 0.9166667 0.4166667 -0.0833333), wk = 0.0185185
k( 62) = ( -1.0833333 0.2500000 -0.2500000), wk = 0.0092593
k( 63) = ( 1.2500000 0.4166667 -0.4166667), wk = 0.0092593
PseudoPot. # 1 for Ni read from file:
./Ni.rel-pbe-nd-rrkjus.UPF
MD5 check sum: 7e778555a9140027a2981034861e5d4c
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1195 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 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 : 8.66s CPU 10.16s WALL
Representation # 1 mode # 1
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 1 total cpu time : 12.9 secs av.it.: 4.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.513E-06
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 2 total cpu time : 15.3 secs av.it.: 8.2
thresh= 1.585E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.359E-09
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 3 total cpu time : 17.5 secs av.it.: 7.5
thresh= 9.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.159E-10
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 4 total cpu time : 19.6 secs av.it.: 7.6
thresh= 2.856E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.605E-12
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 5 total cpu time : 21.7 secs av.it.: 7.7
thresh= 2.758E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.927E-13
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 6 total cpu time : 23.9 secs av.it.: 7.7
thresh= 4.389E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.857E-15
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 7 total cpu time : 26.0 secs av.it.: 7.8
thresh= 4.309E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.221E-16
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 8 total cpu time : 28.1 secs av.it.: 7.6
thresh= 1.105E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.613E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -6.7763E-21 4.2352E-22
Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -8.4703E-22
iter # 1 total cpu time : 33.6 secs av.it.: 4.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.283E-07
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 3.3087E-24
iter # 2 total cpu time : 38.2 secs av.it.: 8.9
thresh= 7.927E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.080E-09
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 3.3087E-24
Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 3 total cpu time : 42.6 secs av.it.: 8.4
thresh= 4.560E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.995E-10
Pert. # 1: Fermi energy shift (Ry) = -1.3235E-23 -8.2718E-25
Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 4 total cpu time : 47.7 secs av.it.: 8.4
thresh= 1.412E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.218E-12
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -4.1359E-24
Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 5 total cpu time : 52.9 secs av.it.: 8.5
thresh= 1.104E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.707E-14
Pert. # 1: Fermi energy shift (Ry) = -2.6470E-23 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 6 total cpu time : 57.5 secs av.it.: 8.6
thresh= 1.645E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.612E-16
Pert. # 1: Fermi energy shift (Ry) = 2.6470E-23 -4.1359E-24
Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
iter # 7 total cpu time : 62.0 secs av.it.: 8.6
thresh= 1.901E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.726E-17
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.208603 [THz] = -6.958256 [cm-1]
freq ( 2) = 0.107539 [THz] = 3.587131 [cm-1]
freq ( 3) = 0.107539 [THz] = 3.587131 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group:
freq ( 1 - 1) = -7.0 [cm-1] --> A_2u X_4' M_4' I
freq ( 2 - 3) = 3.6 [cm-1] --> E_u X_5' M_5' I
PHONON : 0m47.17s CPU 1m 2.39s WALL
INITIALIZATION:
phq_setup : 0.10s CPU 0.12s WALL ( 1 calls)
phq_init : 7.58s CPU 8.64s WALL ( 1 calls)
phq_init : 7.58s CPU 8.64s WALL ( 1 calls)
set_drhoc : 0.14s CPU 0.15s WALL ( 3 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.32s CPU 0.54s WALL ( 1 calls)
newd : 0.21s CPU 0.22s WALL ( 1 calls)
dvanqq : 0.38s CPU 0.48s WALL ( 1 calls)
drho : 5.97s CPU 6.73s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 1.06s CPU 1.24s WALL ( 1 calls)
phqscf : 38.51s CPU 52.21s WALL ( 1 calls)
dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 38.51s CPU 52.21s WALL ( 1 calls)
solve_linter : 38.05s CPU 51.58s WALL ( 2 calls)
drhodv : 0.46s CPU 0.62s WALL ( 2 calls)
dynmat0 : 1.06s CPU 1.24s WALL ( 1 calls)
dynmat_us : 0.92s CPU 1.08s WALL ( 1 calls)
d2ionq : 0.02s CPU 0.02s WALL ( 1 calls)
dynmatcc : 0.12s CPU 0.12s WALL ( 1 calls)
dynmat_us : 0.92s CPU 1.08s WALL ( 1 calls)
addusdynmat : 0.03s CPU 0.03s WALL ( 1 calls)
phqscf : 38.51s CPU 52.21s WALL ( 1 calls)
solve_linter : 38.05s CPU 51.58s WALL ( 2 calls)
solve_linter : 38.05s CPU 51.58s WALL ( 2 calls)
dvqpsi_us : 2.92s CPU 3.07s WALL ( 189 calls)
ortho : 1.57s CPU 2.60s WALL ( 1386 calls)
cgsolve : 25.33s CPU 35.05s WALL ( 1386 calls)
incdrhoscf : 1.79s CPU 2.55s WALL ( 1386 calls)
addusddens : 0.94s CPU 1.12s WALL ( 17 calls)
vpsifft : 0.98s CPU 1.43s WALL ( 1197 calls)
dv_of_drho : 0.30s CPU 0.43s WALL ( 22 calls)
mix_pot : 0.04s CPU 0.07s WALL ( 15 calls)
ef_shift : 0.00s CPU 0.02s WALL ( 17 calls)
localdos : 0.27s CPU 0.34s WALL ( 2 calls)
psymdvscf : 0.43s CPU 0.52s WALL ( 15 calls)
newdq : 0.96s CPU 1.15s WALL ( 15 calls)
adddvscf : 0.96s CPU 1.12s WALL ( 1197 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
dvqpsi_us : 2.92s CPU 3.07s WALL ( 189 calls)
dvqpsi_us_on : 2.64s CPU 2.78s WALL ( 189 calls)
cgsolve : 25.33s CPU 35.05s WALL ( 1386 calls)
ch_psi : 24.32s CPU 33.09s WALL ( 12886 calls)
ch_psi : 24.32s CPU 33.09s WALL ( 12886 calls)
h_psi : 14.59s CPU 19.79s WALL ( 12886 calls)
last : 6.75s CPU 9.57s WALL ( 12886 calls)
h_psi : 14.59s CPU 19.79s WALL ( 12886 calls)
add_vuspsi : 2.50s CPU 3.06s WALL ( 12886 calls)
incdrhoscf : 1.79s CPU 2.55s WALL ( 1386 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
General routines
calbec : 4.82s CPU 7.05s WALL ( 30245 calls)
fft : 0.40s CPU 0.84s WALL ( 1205 calls)
ffts : 0.08s CPU 0.12s WALL ( 3134 calls)
fftw : 9.33s CPU 13.46s WALL ( 621860 calls)
davcio : 0.11s CPU 0.17s WALL ( 6065 calls)
write_rec : 0.02s CPU 0.08s WALL ( 17 calls)
PHONON : 0m47.17s CPU 1m 2.39s WALL
This run was terminated on: 13:19: 4 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
