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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:15:22
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/Pt_pbe.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 145 60 18 2350 605 102
Max 146 61 19 2353 606 104
Sum 583 241 73 9409 2421 411
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 145 60 22 2350 605 152
Max 146 61 23 2353 606 153
Sum 583 241 91 9409 2421 609
Title:
phonons of Pt at X
bravais-lattice index = 2
lattice parameter (alat) = 7.5500 a.u.
unit-cell volume = 107.5922 (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 = 300.0000 Ry
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.550000 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-pbe-n-rrkjus.UPF
MD5 check sum: f1163e321df7e874ff6c87b26313b9cd
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: 9409 G-vectors FFT dimensions: ( 30, 30, 30)
Smooth grid: 2421 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 2.31Mb
Estimated total allocated dynamical RAM > 9.23Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/Pt_pbe.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 = 15.5
total cpu time spent up to now is 1.0 secs
End of band structure calculation
k =-0.2500 0.2500 0.2500 ( 302 PWs) bands (ev):
8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045
15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512
38.2229 38.2229
k = 0.7500 0.2500 0.2500 ( 298 PWs) bands (ev):
10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260
16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151
32.4551 32.4551
k = 0.2500-0.2500 0.7500 ( 298 PWs) bands (ev):
10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260
16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151
32.4551 32.4551
k = 1.2500-0.2500 0.7500 ( 298 PWs) bands (ev):
10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260
16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151
32.4551 32.4551
k = 0.7500 0.2500-0.2500 ( 298 PWs) bands (ev):
10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260
16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151
32.4551 32.4551
k = 1.7500 0.2500-0.2500 ( 302 PWs) bands (ev):
8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045
15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512
38.2229 38.2229
the Fermi energy is 16.9877 ev
Writing output data file Pt_pbe.save
phonons of Pt at X
bravais-lattice index = 2
lattice parameter (alat) = 7.5500 a.u.
unit-cell volume = 107.5922 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 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)
Non magnetic calculation with spin-orbit
celldm(1)= 7.55000 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 = 433.1671 ( 2350 G-vectors) FFT grid: ( 30, 30, 30)
G cutoff = 173.2668 ( 605 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-pbe-n-rrkjus.UPF
MD5 check sum: f1163e321df7e874ff6c87b26313b9cd
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 = 2.8000
PHONON : 2.28s CPU 2.83s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 3.2 secs av.it.: 8.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.134E-04
iter # 2 total cpu time : 3.6 secs av.it.: 11.0
thresh= 1.770E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.379E-04
iter # 3 total cpu time : 3.8 secs av.it.: 10.0
thresh= 1.838E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.835E-08
iter # 4 total cpu time : 4.1 secs av.it.: 10.7
thresh= 2.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.962E-10
iter # 5 total cpu time : 4.4 secs av.it.: 9.7
thresh= 1.401E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.869E-12
iter # 6 total cpu time : 4.7 secs av.it.: 10.3
thresh= 3.142E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-14
iter # 7 total cpu time : 5.0 secs av.it.: 10.7
thresh= 1.387E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.811E-16
iter # 8 total cpu time : 5.3 secs av.it.: 10.3
thresh= 1.346E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.368E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 5.8 secs av.it.: 7.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.878E-06
iter # 2 total cpu time : 6.3 secs av.it.: 12.0
thresh= 2.209E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.398E-07
iter # 3 total cpu time : 6.8 secs av.it.: 11.7
thresh= 7.999E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.882E-09
iter # 4 total cpu time : 7.3 secs av.it.: 11.0
thresh= 7.669E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.078E-11
iter # 5 total cpu time : 7.8 secs av.it.: 11.5
thresh= 3.284E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.549E-14
iter # 6 total cpu time : 8.3 secs av.it.: 10.3
thresh= 3.090E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.038E-15
iter # 7 total cpu time : 8.8 secs av.it.: 11.0
thresh= 5.511E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.891E-18
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) = 3.495832 [THz] = 116.608394 [cm-1]
freq ( 2) = 3.495832 [THz] = 116.608394 [cm-1]
freq ( 3) = 5.404933 [THz] = 180.289162 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 2) = 116.6 [cm-1] --> E_u X_5' M_5'
freq ( 3 - 3) = 180.3 [cm-1] --> A_2u X_4' M_4'
init_run : 0.31s CPU 0.39s WALL ( 1 calls)
electrons : 0.48s CPU 0.64s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.47s CPU 0.64s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 2 calls)
newd : 0.08s CPU 0.09s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 69 calls)
cegterg : 0.45s CPU 0.61s WALL ( 6 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.18s CPU 1.83s WALL ( 1021 calls)
s_psi : 0.29s CPU 0.40s WALL ( 2003 calls)
g_psi : 0.00s CPU 0.00s WALL ( 93 calls)
cdiaghg : 0.15s CPU 0.19s WALL ( 99 calls)
Called by h_psi:
h_psi:pot : 1.17s CPU 1.82s WALL ( 1021 calls)
h_psi:calbec : 0.09s CPU 0.22s WALL ( 1021 calls)
vloc_psi : 0.95s CPU 1.39s WALL ( 1021 calls)
add_vuspsi : 0.13s CPU 0.21s WALL ( 1021 calls)
General routines
calbec : 0.31s CPU 0.55s WALL ( 2156 calls)
fft : 0.20s CPU 0.34s WALL ( 445 calls)
ffts : 0.00s CPU 0.01s WALL ( 73 calls)
fftw : 0.78s CPU 1.24s WALL ( 41976 calls)
interpolate : 0.03s CPU 0.05s WALL ( 55 calls)
davcio : 0.01s CPU 0.02s WALL ( 455 calls)
Parallel routines
fft_scatter : 0.41s CPU 0.83s WALL ( 42494 calls)
PHONON : 6.70s CPU 8.87s WALL
INITIALIZATION:
phq_setup : 0.02s CPU 0.02s WALL ( 1 calls)
phq_init : 0.85s CPU 0.97s WALL ( 1 calls)
phq_init : 0.85s CPU 0.97s WALL ( 1 calls)
set_drhoc : 0.22s CPU 0.22s WALL ( 3 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
init_us_1 : 0.52s CPU 0.69s WALL ( 2 calls)
newd : 0.08s CPU 0.09s WALL ( 2 calls)
dvanqq : 0.19s CPU 0.22s WALL ( 1 calls)
drho : 0.29s CPU 0.33s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.21s CPU 0.25s WALL ( 1 calls)
phqscf : 4.41s CPU 6.03s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 4.41s CPU 6.03s WALL ( 1 calls)
solve_linter : 4.39s CPU 6.00s WALL ( 2 calls)
drhodv : 0.02s CPU 0.02s WALL ( 2 calls)
dynmat0 : 0.21s CPU 0.25s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.01s WALL ( 1 calls)
dynmatcc : 0.17s CPU 0.18s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls)
addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 4.41s CPU 6.03s WALL ( 1 calls)
solve_linter : 4.39s CPU 6.00s WALL ( 2 calls)
solve_linter : 4.39s CPU 6.00s WALL ( 2 calls)
dvqpsi_us : 0.07s CPU 0.09s WALL ( 9 calls)
ortho : 0.06s CPU 0.11s WALL ( 66 calls)
cgsolve : 1.71s CPU 2.57s WALL ( 66 calls)
incdrhoscf : 0.08s CPU 0.12s WALL ( 66 calls)
addusddens : 0.76s CPU 0.94s WALL ( 17 calls)
vpsifft : 0.04s CPU 0.07s WALL ( 57 calls)
dv_of_drho : 0.09s CPU 0.11s WALL ( 22 calls)
mix_pot : 0.02s CPU 0.03s WALL ( 15 calls)
psymdvscf : 0.57s CPU 0.68s WALL ( 15 calls)
newdq : 0.92s CPU 1.16s WALL ( 15 calls)
adddvscf : 0.02s 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 : 1.71s CPU 2.57s WALL ( 66 calls)
ch_psi : 1.66s CPU 2.47s WALL ( 916 calls)
ch_psi : 1.66s CPU 2.47s WALL ( 916 calls)
h_psi : 1.18s CPU 1.83s WALL ( 1021 calls)
last : 0.50s CPU 0.69s WALL ( 916 calls)
h_psi : 1.18s CPU 1.83s WALL ( 1021 calls)
add_vuspsi : 0.13s CPU 0.21s WALL ( 1021 calls)
incdrhoscf : 0.08s CPU 0.12s WALL ( 66 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
General routines
calbec : 0.31s CPU 0.55s WALL ( 2156 calls)
fft : 0.20s CPU 0.34s WALL ( 445 calls)
ffts : 0.00s CPU 0.01s WALL ( 73 calls)
fftw : 0.78s CPU 1.24s WALL ( 41976 calls)
davcio : 0.01s CPU 0.02s WALL ( 455 calls)
write_rec : 0.04s CPU 0.04s WALL ( 17 calls)
PHONON : 6.70s CPU 8.87s WALL
This run was terminated on: 13:15:31 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
