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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:16:14
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/nickel.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 PBE PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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= -0.000020 0.000000
Calculation of q = 0.0000000 0.0000000 1.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
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 at X
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= 18
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 300.0000 Ry
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Noncollinear calculation without spin-orbit
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:
./Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
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)
16 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= 216 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: ( 27, 27, 27)
Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 1.61Mb
Estimated total allocated dynamical RAM > 6.44Mb
Check: negative/imaginary core charge= -0.000020 0.000000
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/nickel.save/charge-density.dat
Starting wfc are 12 atomic + 6 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 14.2
total cpu time spent up to now is 18.4 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 14.2603 ev
Writing output data file nickel.save
Fixed quantization axis for GGA: -0.000000 1.000000 -0.000000
phonons of Ni at X
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 PBE PBE ( 1 4 3 4 0 0)
Noncollinear calculation without 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 1.0000000 )
8 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= 216 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
PseudoPot. # 1 for Ni read from file:
./Ni.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
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_2h (mmm) point group:
Atomic displacements:
There are 3 irreducible representations
Representation 1 1 modes -B_1u To be done
Representation 2 1 modes -B_2u To be done
Representation 3 1 modes -B_3u To be done
Alpha used in Ewald sum = 2.8000
PHONON : 18.15s CPU 23.25s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 25.7 secs av.it.: 4.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.476E-05
iter # 2 total cpu time : 28.1 secs av.it.: 7.7
thresh= 7.400E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.185E-05
iter # 3 total cpu time : 30.7 secs av.it.: 7.2
thresh= 5.643E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.082E-09
iter # 4 total cpu time : 33.3 secs av.it.: 7.3
thresh= 6.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-11
iter # 5 total cpu time : 35.5 secs av.it.: 6.6
thresh= 6.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-12
iter # 6 total cpu time : 37.8 secs av.it.: 7.1
thresh= 1.085E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.548E-15
iter # 7 total cpu time : 40.2 secs av.it.: 7.3
thresh= 7.448E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.637E-17
iter # 8 total cpu time : 42.6 secs av.it.: 7.2
thresh= 8.739E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 44.9 secs av.it.: 4.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.625E-06
iter # 2 total cpu time : 47.4 secs av.it.: 7.9
thresh= 2.574E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.584E-07
iter # 3 total cpu time : 49.9 secs av.it.: 7.7
thresh= 5.083E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-09
iter # 4 total cpu time : 52.2 secs av.it.: 7.1
thresh= 3.877E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-12
iter # 5 total cpu time : 54.6 secs av.it.: 7.2
thresh= 1.613E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.865E-14
iter # 6 total cpu time : 57.0 secs av.it.: 7.4
thresh= 2.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.505E-15
iter # 7 total cpu time : 59.5 secs av.it.: 8.0
thresh= 5.005E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.891E-17
iter # 8 total cpu time : 62.3 secs av.it.: 7.9
thresh= 7.676E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.594E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 64.8 secs av.it.: 4.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.625E-06
iter # 2 total cpu time : 67.3 secs av.it.: 7.9
thresh= 2.574E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.584E-07
iter # 3 total cpu time : 70.1 secs av.it.: 7.7
thresh= 5.083E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-09
iter # 4 total cpu time : 72.5 secs av.it.: 7.1
thresh= 3.877E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-12
iter # 5 total cpu time : 74.9 secs av.it.: 7.2
thresh= 1.613E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.865E-14
iter # 6 total cpu time : 77.3 secs av.it.: 7.4
thresh= 2.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.506E-15
iter # 7 total cpu time : 79.8 secs av.it.: 8.0
thresh= 5.006E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.893E-17
iter # 8 total cpu time : 82.3 secs av.it.: 7.9
thresh= 7.677E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.679E-18
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 2
List of q in the star:
1 0.000000000 0.000000000 1.000000000
2 1.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 1.000000000 )
**************************************************************************
freq ( 1) = 6.382312 [THz] = 212.891027 [cm-1]
freq ( 2) = 6.382357 [THz] = 212.892523 [cm-1]
freq ( 3) = 8.906622 [THz] = 297.092916 [cm-1]
**************************************************************************
Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group:
freq ( 1 - 1) = 212.9 [cm-1] --> B_2u
freq ( 2 - 2) = 212.9 [cm-1] --> B_3u
freq ( 3 - 3) = 297.1 [cm-1] --> B_1u
init_run : 0.24s CPU 0.35s WALL ( 1 calls)
electrons : 14.23s CPU 18.03s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 14.22s CPU 18.02s WALL ( 1 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 2 calls)
newd : 0.02s CPU 0.03s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.16s WALL ( 3564 calls)
cegterg : 13.58s CPU 17.15s WALL ( 223 calls)
Called by sum_band:
Called by *egterg:
h_psi : 26.25s CPU 35.84s WALL ( 26146 calls)
s_psi : 3.88s CPU 4.71s WALL ( 51384 calls)
g_psi : 0.02s CPU 0.03s WALL ( 3061 calls)
cdiaghg : 6.18s CPU 7.42s WALL ( 3277 calls)
Called by h_psi:
h_psi:pot : 26.06s CPU 35.67s WALL ( 26146 calls)
h_psi:calbec : 2.20s CPU 3.06s WALL ( 26146 calls)
vloc_psi : 21.81s CPU 29.98s WALL ( 26146 calls)
add_vuspsi : 1.96s CPU 2.54s WALL ( 26146 calls)
General routines
calbec : 5.23s CPU 7.47s WALL ( 57108 calls)
fft : 0.37s CPU 0.71s WALL ( 1264 calls)
ffts : 0.01s CPU 0.03s WALL ( 548 calls)
fftw : 19.91s CPU 28.91s WALL ( 1249472 calls)
interpolate : 0.06s CPU 0.07s WALL ( 212 calls)
davcio : 0.18s CPU 0.31s WALL ( 14046 calls)
Parallel routines
fft_scatter : 10.70s CPU 18.24s WALL ( 1251284 calls)
PHONON : 1m 1.50s CPU 1m22.48s WALL
INITIALIZATION:
phq_setup : 0.10s CPU 0.12s WALL ( 1 calls)
phq_init : 2.80s CPU 3.75s WALL ( 1 calls)
phq_init : 2.80s CPU 3.75s WALL ( 1 calls)
set_drhoc : 0.16s CPU 0.20s WALL ( 3 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
init_us_1 : 0.37s CPU 0.53s WALL ( 2 calls)
newd : 0.02s CPU 0.03s WALL ( 2 calls)
dvanqq : 0.11s CPU 0.16s WALL ( 1 calls)
drho : 1.97s CPU 2.64s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.55s CPU 0.72s WALL ( 1 calls)
phqscf : 43.34s CPU 59.22s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 43.34s CPU 59.22s WALL ( 1 calls)
solve_linter : 42.96s CPU 58.74s WALL ( 3 calls)
drhodv : 0.38s CPU 0.47s WALL ( 3 calls)
dynmat0 : 0.55s CPU 0.72s WALL ( 1 calls)
dynmat_us : 0.42s CPU 0.58s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.12s CPU 0.14s WALL ( 1 calls)
dynmat_us : 0.42s CPU 0.58s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 43.34s CPU 59.22s WALL ( 1 calls)
solve_linter : 42.96s CPU 58.74s WALL ( 3 calls)
solve_linter : 42.96s CPU 58.74s WALL ( 3 calls)
dvqpsi_us : 1.36s CPU 1.68s WALL ( 324 calls)
ortho : 1.49s CPU 2.26s WALL ( 2592 calls)
cgsolve : 31.52s CPU 43.36s WALL ( 2592 calls)
incdrhoscf : 3.14s CPU 4.07s WALL ( 2592 calls)
addusddens : 0.58s CPU 0.66s WALL ( 27 calls)
vpsifft : 1.85s CPU 2.83s WALL ( 2268 calls)
dv_of_drho : 0.32s CPU 0.43s WALL ( 24 calls)
mix_pot : 0.04s CPU 0.09s WALL ( 24 calls)
psymdvscf : 0.31s CPU 0.36s WALL ( 24 calls)
newdq : 0.46s CPU 0.55s WALL ( 24 calls)
adddvscf : 0.54s CPU 0.70s WALL ( 2268 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
dvqpsi_us : 1.36s CPU 1.68s WALL ( 324 calls)
dvqpsi_us_on : 1.02s CPU 1.07s WALL ( 324 calls)
cgsolve : 31.52s CPU 43.36s WALL ( 2592 calls)
ch_psi : 30.22s CPU 41.31s WALL ( 22646 calls)
ch_psi : 30.22s CPU 41.31s WALL ( 22646 calls)
h_psi : 26.25s CPU 35.84s WALL ( 26146 calls)
last : 6.29s CPU 8.84s WALL ( 22646 calls)
h_psi : 26.25s CPU 35.84s WALL ( 26146 calls)
add_vuspsi : 1.96s CPU 2.54s WALL ( 26146 calls)
incdrhoscf : 3.14s CPU 4.07s WALL ( 2592 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
General routines
calbec : 5.23s CPU 7.47s WALL ( 57108 calls)
fft : 0.37s CPU 0.71s WALL ( 1264 calls)
ffts : 0.01s CPU 0.03s WALL ( 548 calls)
fftw : 19.91s CPU 28.91s WALL ( 1249472 calls)
davcio : 0.18s CPU 0.31s WALL ( 14046 calls)
write_rec : 0.04s CPU 0.06s WALL ( 27 calls)
PHONON : 1m 1.50s CPU 1m22.49s WALL
This run was terminated on: 13:17:36 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
