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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:15:15
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 = 0.0000000 0.0000000 0.0000000
phonons of Pt at Gamma
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 = ( 0.0000000 0.0000000 0.0000000 )
49 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= 2 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) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000
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, O_h (m-3m) point group:
Atomic displacements:
There are 1 irreducible representations
Representation 1 3 modes -T_1u G_15 G_4- To be done
Alpha used in Ewald sum = 2.8000
PHONON : 1.18s CPU 1.47s WALL
Representation # 1 modes # 1 2 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = -4.3082E-26 -3.1347E-38
Pert. # 3: Fermi energy shift (Ry) = 3.4466E-26 0.0000E+00
iter # 1 total cpu time : 2.1 secs av.it.: 6.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.886E-07
Pert. # 1: Fermi energy shift (Ry) = 1.7233E-26 1.2245E-40
Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
Pert. # 3: Fermi energy shift (Ry) = 2.5849E-26 -6.1224E-41
iter # 2 total cpu time : 3.1 secs av.it.: 12.3
thresh= 6.234E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.942E-08
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -1.2245E-40
Pert. # 2: Fermi energy shift (Ry) = 2.5849E-26 1.2245E-40
Pert. # 3: Fermi energy shift (Ry) = 8.6165E-27 -9.1835E-41
iter # 3 total cpu time : 4.0 secs av.it.: 10.8
thresh= 1.394E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-09
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -7.6530E-42
Pert. # 2: Fermi energy shift (Ry) = -8.6165E-27 -2.2959E-41
Pert. # 3: Fermi energy shift (Ry) = -1.7233E-26 -9.5662E-42
iter # 4 total cpu time : 4.6 secs av.it.: 10.8
thresh= 3.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-12
Pert. # 1: Fermi energy shift (Ry) = -3.4466E-26 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = -8.6165E-27 -2.3915E-43
Pert. # 3: Fermi energy shift (Ry) = -8.6165E-27 0.0000E+00
iter # 5 total cpu time : 5.2 secs av.it.: 11.5
thresh= 1.235E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.326E-15
Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 4.7831E-43
Pert. # 2: Fermi energy shift (Ry) = -2.5849E-26 -7.1746E-43
Pert. # 3: Fermi energy shift (Ry) = 8.6165E-27 -1.1958E-43
iter # 6 total cpu time : 5.9 secs av.it.: 11.7
thresh= 8.559E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.998E-17
Pert. # 1: Fermi energy shift (Ry) = -1.7233E-26 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = 8.6165E-27 -6.8757E-43
Pert. # 3: Fermi energy shift (Ry) = 8.6165E-27 -5.9789E-44
iter # 7 total cpu time : 6.5 secs av.it.: 11.8
thresh= 9.486E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.015E-18
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) = -0.014109 [THz] = -0.470618 [cm-1]
freq ( 2) = -0.014109 [THz] = -0.470618 [cm-1]
freq ( 3) = -0.014109 [THz] = -0.470618 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = -0.5 [cm-1] --> T_1u G_15 G_4- I
PHONON : 4.89s CPU 6.54s WALL
INITIALIZATION:
phq_setup : 0.02s CPU 0.03s WALL ( 1 calls)
phq_init : 0.64s CPU 0.74s WALL ( 1 calls)
phq_init : 0.64s CPU 0.74s WALL ( 1 calls)
set_drhoc : 0.20s CPU 0.21s WALL ( 3 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
init_us_1 : 0.28s CPU 0.40s WALL ( 1 calls)
newd : 0.03s CPU 0.04s WALL ( 1 calls)
dvanqq : 0.15s CPU 0.17s WALL ( 1 calls)
drho : 0.17s CPU 0.20s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.18s CPU 0.20s WALL ( 1 calls)
phqscf : 3.71s CPU 5.06s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 3.71s CPU 5.06s WALL ( 1 calls)
solve_linter : 3.69s CPU 5.05s WALL ( 1 calls)
drhodv : 0.01s CPU 0.01s WALL ( 1 calls)
dynmat0 : 0.18s CPU 0.20s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.14s CPU 0.16s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 3.71s CPU 5.06s WALL ( 1 calls)
solve_linter : 3.69s CPU 5.05s WALL ( 1 calls)
solve_linter : 3.69s CPU 5.05s WALL ( 1 calls)
dvqpsi_us : 0.06s CPU 0.06s WALL ( 6 calls)
ortho : 0.04s CPU 0.06s WALL ( 42 calls)
cgsolve : 1.24s CPU 1.89s WALL ( 42 calls)
incdrhoscf : 0.06s CPU 0.09s WALL ( 42 calls)
addusddens : 0.28s CPU 0.37s WALL ( 8 calls)
vpsifft : 0.02s CPU 0.06s WALL ( 36 calls)
dv_of_drho : 0.09s CPU 0.13s WALL ( 21 calls)
mix_pot : 0.01s CPU 0.03s WALL ( 7 calls)
ef_shift : 0.01s CPU 0.02s WALL ( 8 calls)
localdos : 0.02s CPU 0.03s WALL ( 1 calls)
psymdvscf : 1.20s CPU 1.25s WALL ( 7 calls)
newdq : 0.50s CPU 0.65s WALL ( 7 calls)
adddvscf : 0.02s CPU 0.02s WALL ( 36 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 1 calls)
dvqpsi_us : 0.06s CPU 0.06s WALL ( 6 calls)
dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 6 calls)
cgsolve : 1.24s CPU 1.89s WALL ( 42 calls)
ch_psi : 1.17s CPU 1.73s WALL ( 622 calls)
ch_psi : 1.17s CPU 1.73s WALL ( 622 calls)
h_psi : 0.78s CPU 1.10s WALL ( 622 calls)
last : 0.30s CPU 0.51s WALL ( 622 calls)
h_psi : 0.78s CPU 1.10s WALL ( 622 calls)
add_vuspsi : 0.08s CPU 0.10s WALL ( 622 calls)
incdrhoscf : 0.06s CPU 0.09s WALL ( 42 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 1 calls)
General routines
calbec : 0.28s CPU 0.36s WALL ( 1380 calls)
fft : 0.26s CPU 0.69s WALL ( 454 calls)
ffts : 0.01s CPU 0.02s WALL ( 106 calls)
fftw : 0.53s CPU 0.82s WALL ( 24924 calls)
davcio : 0.04s CPU 0.01s WALL ( 239 calls)
write_rec : 0.02s CPU 0.02s WALL ( 8 calls)
PHONON : 4.89s CPU 6.54s WALL
This run was terminated on: 13:15:22 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
