mirror of https://gitlab.com/QEF/q-e.git
443 lines
17 KiB
Groff
443 lines
17 KiB
Groff
|
|
Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 2: 5
|
|
|
|
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 2 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 2
|
|
|
|
Reading data from directory:
|
|
/home/pietro/espresso-svn/tempdir/al.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 60 60 21 434 434 90
|
|
Max 61 61 22 435 435 91
|
|
Sum 121 121 43 869 869 181
|
|
|
|
|
|
|
|
Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
|
|
( 8q-points):
|
|
N xq(1) xq(2) xq(3)
|
|
1 0.000000000 0.000000000 0.000000000
|
|
2 -0.250000000 0.250000000 -0.250000000
|
|
3 0.500000000 -0.500000000 0.500000000
|
|
4 0.000000000 0.500000000 0.000000000
|
|
5 0.750000000 -0.250000000 0.750000000
|
|
6 0.500000000 0.000000000 0.500000000
|
|
7 0.000000000 -1.000000000 0.000000000
|
|
8 -0.500000000 -1.000000000 0.000000000
|
|
|
|
Calculation of q = 0.5000000 -0.5000000 0.5000000
|
|
|
|
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 60 60 30 434 434 165
|
|
Max 61 61 31 435 435 166
|
|
Sum 121 121 61 869 869 331
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 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 Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.22MB
|
|
|
|
Estimated total allocated dynamical RAM > 0.43MB
|
|
|
|
The potential is recalculated from file :
|
|
/home/pietro/espresso-svn/tempdir/_ph0/al.q_3/al.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.7
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file al.save
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 -0.5000000 0.5000000 )
|
|
|
|
13 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: 614279c88ff8d45c90147292d03ed420
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, D_3d (-3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_2u L_2' To be done
|
|
|
|
Representation 2 2 modes -E_u L_3' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 0.76s CPU 0.80s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 0.8 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-04
|
|
|
|
iter # 2 total cpu time : 0.9 secs av.it.: 5.5
|
|
thresh= 1.547E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.813E-04
|
|
|
|
iter # 3 total cpu time : 0.9 secs av.it.: 5.0
|
|
thresh= 1.677E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.316E-09
|
|
|
|
iter # 4 total cpu time : 1.0 secs av.it.: 5.5
|
|
thresh= 7.947E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.941E-10
|
|
|
|
iter # 5 total cpu time : 1.0 secs av.it.: 5.1
|
|
thresh= 1.715E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.597E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1.1 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.600E-08
|
|
|
|
iter # 2 total cpu time : 1.2 secs av.it.: 5.9
|
|
thresh= 1.897E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.167E-09
|
|
|
|
iter # 3 total cpu time : 1.3 secs av.it.: 5.6
|
|
thresh= 5.627E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.500000000 -0.500000000 0.500000000
|
|
2 0.500000000 0.500000000 -0.500000000
|
|
3 -0.500000000 0.500000000 0.500000000
|
|
4 -0.500000000 -0.500000000 -0.500000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.500000000 -0.500000000 0.500000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.438884 [THz] = 148.065237 [cm-1]
|
|
freq ( 2) = 4.438884 [THz] = 148.065237 [cm-1]
|
|
freq ( 3) = 9.422572 [THz] = 314.303159 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3d (-3m) point group:
|
|
|
|
freq ( 1 - 2) = 148.1 [cm-1] --> E_u L_3'
|
|
freq ( 3 - 3) = 314.3 [cm-1] --> A_2u L_2'
|
|
electron-phonon interaction ...
|
|
|
|
Gaussian Broadening: 0.005 Ry, ngauss= 0
|
|
DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321793 eV
|
|
lambda( 1)= 0.0000 gamma= 0.00 GHz
|
|
lambda( 2)= 0.0000 gamma= 0.00 GHz
|
|
lambda( 3)= 0.0000 gamma= 0.00 GHz
|
|
Gaussian Broadening: 0.010 Ry, ngauss= 0
|
|
DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327153 eV
|
|
lambda( 1)= 0.0273 gamma= 0.97 GHz
|
|
lambda( 2)= 0.0281 gamma= 0.99 GHz
|
|
lambda( 3)= 0.0402 gamma= 6.42 GHz
|
|
Gaussian Broadening: 0.015 Ry, ngauss= 0
|
|
DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328621 eV
|
|
lambda( 1)= 0.0633 gamma= 2.53 GHz
|
|
lambda( 2)= 0.0649 gamma= 2.59 GHz
|
|
lambda( 3)= 0.1012 gamma= 18.21 GHz
|
|
Gaussian Broadening: 0.020 Ry, ngauss= 0
|
|
DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324319 eV
|
|
lambda( 1)= 0.0745 gamma= 3.15 GHz
|
|
lambda( 2)= 0.0761 gamma= 3.22 GHz
|
|
lambda( 3)= 0.1273 gamma= 24.28 GHz
|
|
Gaussian Broadening: 0.025 Ry, ngauss= 0
|
|
DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317861 eV
|
|
lambda( 1)= 0.0801 gamma= 3.51 GHz
|
|
lambda( 2)= 0.0814 gamma= 3.57 GHz
|
|
lambda( 3)= 0.1427 gamma= 28.18 GHz
|
|
Gaussian Broadening: 0.030 Ry, ngauss= 0
|
|
DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311296 eV
|
|
lambda( 1)= 0.0837 gamma= 3.78 GHz
|
|
lambda( 2)= 0.0848 gamma= 3.82 GHz
|
|
lambda( 3)= 0.1518 gamma= 30.83 GHz
|
|
Gaussian Broadening: 0.035 Ry, ngauss= 0
|
|
DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305262 eV
|
|
lambda( 1)= 0.0862 gamma= 3.98 GHz
|
|
lambda( 2)= 0.0869 gamma= 4.02 GHz
|
|
lambda( 3)= 0.1569 gamma= 32.66 GHz
|
|
Gaussian Broadening: 0.040 Ry, ngauss= 0
|
|
DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV
|
|
lambda( 1)= 0.0881 gamma= 4.16 GHz
|
|
lambda( 2)= 0.0886 gamma= 4.18 GHz
|
|
lambda( 3)= 0.1603 gamma= 34.09 GHz
|
|
Gaussian Broadening: 0.045 Ry, ngauss= 0
|
|
DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295411 eV
|
|
lambda( 1)= 0.0896 gamma= 4.31 GHz
|
|
lambda( 2)= 0.0900 gamma= 4.32 GHz
|
|
lambda( 3)= 0.1630 gamma= 35.28 GHz
|
|
Gaussian Broadening: 0.050 Ry, ngauss= 0
|
|
DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291553 eV
|
|
lambda( 1)= 0.0906 gamma= 4.42 GHz
|
|
lambda( 2)= 0.0908 gamma= 4.43 GHz
|
|
lambda( 3)= 0.1651 gamma= 36.24 GHz
|
|
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.500000000 -0.500000000 0.500000000
|
|
2 0.500000000 0.500000000 -0.500000000
|
|
3 -0.500000000 0.500000000 0.500000000
|
|
4 -0.500000000 -0.500000000 -0.500000000
|
|
|
|
init_run : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
electrons : 0.46s CPU 0.48s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.46s CPU 0.48s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 1040 calls)
|
|
cegterg : 0.43s CPU 0.44s WALL ( 136 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.38s CPU 0.43s WALL ( 6130 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 1783 calls)
|
|
cdiaghg : 0.18s CPU 0.16s WALL ( 1913 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.37s CPU 0.43s WALL ( 6130 calls)
|
|
h_psi:calbec : 0.03s CPU 0.02s WALL ( 6130 calls)
|
|
vloc_psi : 0.31s CPU 0.38s WALL ( 6130 calls)
|
|
add_vuspsi : 0.02s CPU 0.01s WALL ( 6130 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.03s WALL ( 11641 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 40 calls)
|
|
ffts : 0.01s CPU 0.00s WALL ( 201 calls)
|
|
fftw : 0.37s CPU 0.42s WALL ( 39936 calls)
|
|
davcio : 0.00s CPU 0.01s WALL ( 4002 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.12s CPU 0.12s WALL ( 40177 calls)
|
|
|
|
PHONON : 2.56s CPU 2.65s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
phq_init : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
phq_init : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
phqscf : 0.46s CPU 0.50s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 0.46s CPU 0.50s WALL ( 1 calls)
|
|
solve_linter : 0.45s CPU 0.49s WALL ( 2 calls)
|
|
drhodv : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
|
|
dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 0.46s CPU 0.50s WALL ( 1 calls)
|
|
solve_linter : 0.45s CPU 0.49s WALL ( 2 calls)
|
|
|
|
solve_linter : 0.45s CPU 0.49s WALL ( 2 calls)
|
|
dvqpsi_us : 0.04s CPU 0.04s WALL ( 195 calls)
|
|
ortho : 0.01s CPU 0.01s WALL ( 715 calls)
|
|
cgsolve : 0.24s CPU 0.26s WALL ( 715 calls)
|
|
incdrhoscf : 0.03s CPU 0.03s WALL ( 715 calls)
|
|
vpsifft : 0.02s CPU 0.03s WALL ( 520 calls)
|
|
dv_of_drho : 0.00s CPU 0.00s WALL ( 11 calls)
|
|
mix_pot : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
psymdvscf : 0.02s CPU 0.02s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 0.04s CPU 0.04s WALL ( 195 calls)
|
|
dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 195 calls)
|
|
|
|
cgsolve : 0.24s CPU 0.26s WALL ( 715 calls)
|
|
ch_psi : 0.23s CPU 0.24s WALL ( 4081 calls)
|
|
|
|
ch_psi : 0.23s CPU 0.24s WALL ( 4081 calls)
|
|
h_psi : 0.38s CPU 0.43s WALL ( 6130 calls)
|
|
last : 0.04s CPU 0.03s WALL ( 4081 calls)
|
|
|
|
h_psi : 0.38s CPU 0.43s WALL ( 6130 calls)
|
|
add_vuspsi : 0.02s CPU 0.01s WALL ( 6130 calls)
|
|
|
|
incdrhoscf : 0.03s CPU 0.03s WALL ( 715 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.03s WALL ( 11641 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 40 calls)
|
|
ffts : 0.01s CPU 0.00s WALL ( 201 calls)
|
|
fftw : 0.37s CPU 0.42s WALL ( 39936 calls)
|
|
davcio : 0.00s CPU 0.01s WALL ( 4002 calls)
|
|
write_rec : 0.00s CPU 0.01s WALL ( 10 calls)
|
|
|
|
|
|
PHONON : 2.56s CPU 2.65s WALL
|
|
|
|
|
|
This run was terminated on: 14: 2: 8 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|