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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:12: 3
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/platinum.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 PZ NOGX NOGC ( 1 1 0 0 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 118 55 18 1712 556 102
Max 119 56 19 1715 558 104
Sum 475 223 73 6855 2229 411
Check: negative/imaginary core charge= -0.000004 0.000000
Calculation of q = 1.0000000 0.0000000 0.0000000
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 118 55 22 1712 556 152
Max 119 56 23 1715 558 153
Sum 475 223 91 6855 2229 609
Title:
phonons of Pt at X
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (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 = 30.0000 Ry
charge density cutoff = 250.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.420000 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 Pt read from file:
./Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 4baafe8ec1942611396c7a5466f52249
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pt 10.00 195.07800 Pt( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000
k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000
k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 1.79Mb
Estimated total allocated dynamical RAM > 7.17Mb
Check: negative/imaginary core charge= -0.000004 0.000000
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/platinum.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 = 15.2
total cpu time spent up to now is 0.9 secs
End of band structure calculation
k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
k = 0.7500 0.2500 0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 1.2500-0.2500 0.7500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 0.7500 0.2500-0.2500 ( 283 PWs) bands (ev):
11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889
17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343
33.8373 33.8373
k = 1.7500 0.2500-0.2500 ( 289 PWs) bands (ev):
9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744
16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701
39.8081 39.8081
the Fermi energy is 17.9731 ev
Writing output data file platinum.save
phonons of Pt at X
bravais-lattice index = 2
lattice parameter (alat) = 7.4200 a.u.
unit-cell volume = 102.1296 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 250.0000 Ry
convergence threshold = 1.0E-16
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.42000 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 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 1.0000000 0.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 167.3514 ( 557 G-vectors) smooth grid: ( 20, 20, 20)
number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000
k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000
k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000
k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000
PseudoPot. # 1 for Pt read from file:
./Pt.rel-pz-n-rrkjus.UPF
MD5 check sum: 4baafe8ec1942611396c7a5466f52249
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1277 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 2
l(4) = 2
l(5) = 1
l(6) = 1
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 = 2.6000
PHONON : 1.96s CPU 2.34s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 2.5 secs av.it.: 8.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.837E-04
iter # 2 total cpu time : 2.7 secs av.it.: 10.7
thresh= 2.199E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.208E-04
iter # 3 total cpu time : 2.9 secs av.it.: 9.3
thresh= 2.282E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-08
iter # 4 total cpu time : 3.1 secs av.it.: 10.7
thresh= 1.492E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.950E-10
iter # 5 total cpu time : 3.4 secs av.it.: 9.7
thresh= 1.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.734E-12
iter # 6 total cpu time : 3.6 secs av.it.: 10.3
thresh= 2.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.745E-15
iter # 7 total cpu time : 3.8 secs av.it.: 10.7
thresh= 8.213E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.979E-16
iter # 8 total cpu time : 4.0 secs av.it.: 10.0
thresh= 1.726E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.378E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 4.4 secs av.it.: 7.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.681E-06
iter # 2 total cpu time : 4.7 secs av.it.: 11.5
thresh= 2.771E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.049E-06
iter # 3 total cpu time : 5.1 secs av.it.: 11.2
thresh= 1.024E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.459E-09
iter # 4 total cpu time : 5.5 secs av.it.: 11.2
thresh= 4.959E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.590E-12
iter # 5 total cpu time : 5.8 secs av.it.: 11.0
thresh= 2.142E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.683E-14
iter # 6 total cpu time : 6.2 secs av.it.: 11.0
thresh= 2.164E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.103E-16
iter # 7 total cpu time : 6.5 secs av.it.: 10.7
thresh= 2.665E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.031E-19
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 1.000000000 0.000000000 0.000000000
2 0.000000000 0.000000000 1.000000000
3 0.000000000 1.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 1.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 3.691550 [THz] = 123.136841 [cm-1]
freq ( 2) = 3.691550 [THz] = 123.136841 [cm-1]
freq ( 3) = 5.815216 [THz] = 193.974741 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 2) = 123.1 [cm-1] --> E_u X_5' M_5'
freq ( 3 - 3) = 194.0 [cm-1] --> A_2u X_4' M_4'
init_run : 0.25s CPU 0.29s WALL ( 1 calls)
electrons : 0.50s CPU 0.66s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.50s CPU 0.65s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
newd : 0.05s CPU 0.06s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 69 calls)
cegterg : 0.45s CPU 0.59s WALL ( 6 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.16s CPU 1.47s WALL ( 1007 calls)
s_psi : 0.27s CPU 0.34s WALL ( 1977 calls)
g_psi : 0.00s CPU 0.00s WALL ( 91 calls)
cdiaghg : 0.16s CPU 0.18s WALL ( 97 calls)
Called by h_psi:
h_psi:pot : 1.15s CPU 1.46s WALL ( 1007 calls)
h_psi:calbec : 0.15s CPU 0.17s WALL ( 1007 calls)
vloc_psi : 0.87s CPU 1.13s WALL ( 1007 calls)
add_vuspsi : 0.13s CPU 0.15s WALL ( 1007 calls)
General routines
calbec : 0.32s CPU 0.37s WALL ( 2130 calls)
fft : 0.10s CPU 0.19s WALL ( 221 calls)
ffts : 0.00s CPU 0.00s WALL ( 73 calls)
fftw : 0.83s CPU 1.05s WALL ( 41356 calls)
interpolate : 0.00s CPU 0.01s WALL ( 55 calls)
davcio : 0.01s CPU 0.02s WALL ( 455 calls)
Parallel routines
fft_scatter : 0.48s CPU 0.67s WALL ( 41650 calls)
PHONON : 5.56s CPU 6.52s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.01s WALL ( 1 calls)
phq_init : 0.65s CPU 0.72s WALL ( 1 calls)
phq_init : 0.65s CPU 0.72s WALL ( 1 calls)
set_drhoc : 0.16s CPU 0.16s WALL ( 3 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
init_us_1 : 0.45s CPU 0.58s WALL ( 2 calls)
newd : 0.05s CPU 0.06s WALL ( 2 calls)
dvanqq : 0.14s CPU 0.15s WALL ( 1 calls)
drho : 0.26s CPU 0.31s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.14s CPU 0.15s WALL ( 1 calls)
phqscf : 3.59s CPU 4.17s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 3.59s CPU 4.17s WALL ( 1 calls)
solve_linter : 3.58s CPU 4.15s WALL ( 2 calls)
drhodv : 0.02s CPU 0.02s WALL ( 2 calls)
dynmat0 : 0.14s CPU 0.15s WALL ( 1 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.10s CPU 0.10s WALL ( 1 calls)
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 3.59s CPU 4.17s WALL ( 1 calls)
solve_linter : 3.58s CPU 4.15s WALL ( 2 calls)
solve_linter : 3.58s CPU 4.15s WALL ( 2 calls)
dvqpsi_us : 0.07s CPU 0.09s WALL ( 9 calls)
ortho : 0.04s CPU 0.07s WALL ( 66 calls)
cgsolve : 1.58s CPU 1.91s WALL ( 66 calls)
incdrhoscf : 0.11s CPU 0.10s WALL ( 66 calls)
addusddens : 0.58s CPU 0.63s WALL ( 17 calls)
vpsifft : 0.07s CPU 0.08s WALL ( 57 calls)
dv_of_drho : 0.00s CPU 0.03s WALL ( 22 calls)
mix_pot : 0.02s CPU 0.01s WALL ( 15 calls)
psymdvscf : 0.39s CPU 0.42s WALL ( 15 calls)
newdq : 0.68s CPU 0.76s WALL ( 15 calls)
adddvscf : 0.03s CPU 0.03s WALL ( 57 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
dvqpsi_us : 0.07s CPU 0.09s WALL ( 9 calls)
dvqpsi_us_on : 0.06s CPU 0.07s WALL ( 9 calls)
cgsolve : 1.58s CPU 1.91s WALL ( 66 calls)
ch_psi : 1.50s CPU 1.82s WALL ( 904 calls)
ch_psi : 1.50s CPU 1.82s WALL ( 904 calls)
h_psi : 1.16s CPU 1.47s WALL ( 1007 calls)
last : 0.36s CPU 0.47s WALL ( 904 calls)
h_psi : 1.16s CPU 1.47s WALL ( 1007 calls)
add_vuspsi : 0.13s CPU 0.15s WALL ( 1007 calls)
incdrhoscf : 0.11s CPU 0.10s WALL ( 66 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
General routines
calbec : 0.32s CPU 0.37s WALL ( 2130 calls)
fft : 0.10s CPU 0.19s WALL ( 221 calls)
ffts : 0.00s CPU 0.00s WALL ( 73 calls)
fftw : 0.83s CPU 1.05s WALL ( 41356 calls)
davcio : 0.01s CPU 0.02s WALL ( 455 calls)
write_rec : 0.01s CPU 0.03s WALL ( 17 calls)
PHONON : 5.56s CPU 6.52s WALL
This run was terminated on: 13:12:10 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
