mirror of https://gitlab.com/QEF/q-e.git
328 lines
13 KiB
Plaintext
328 lines
13 KiB
Plaintext
|
|
Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28:10
|
|
|
|
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/Si_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 75 75 22 845 845 140
|
|
Max 76 76 23 846 846 141
|
|
Sum 301 301 91 3383 3383 561
|
|
|
|
|
|
Calculation of q = 0.0000000 0.0000000 0.0000000
|
|
|
|
phonons of Si at Gamma
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.3500 a.u.
|
|
unit-cell volume = 277.1795 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 20.0000 Ry
|
|
charge density cut-off = 80.0000 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)= 10.35000 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 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
49 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 217.0756 ( 846 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 2
|
|
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 Si read from file:
|
|
./Si.rel-pbe-rrkj.UPF
|
|
MD5 check sum: ca11b4d55ae68281b492616f935c6016
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1141 points, 3 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
l(3) = 1
|
|
|
|
Mode symmetry, O_h (m-3m) point group:
|
|
|
|
|
|
Electric field:
|
|
Dielectric constant
|
|
Born effective charges as d Force / d E
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 3 modes -T_2g G_25' G_5+ To be done
|
|
|
|
Representation 2 3 modes -T_1u G_15 G_4- To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.8000
|
|
PHONON : 0.19s CPU 0.21s WALL
|
|
|
|
|
|
Electric Fields Calculation
|
|
|
|
iter # 1 total cpu time : 0.8 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.790E-07
|
|
|
|
iter # 2 total cpu time : 1.0 secs av.it.: 9.3
|
|
thresh= 6.921E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.014E-08
|
|
|
|
iter # 3 total cpu time : 1.3 secs av.it.: 9.3
|
|
thresh= 2.003E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.789E-09
|
|
|
|
iter # 4 total cpu time : 1.6 secs av.it.: 9.3
|
|
thresh= 6.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.385E-11
|
|
|
|
iter # 5 total cpu time : 1.9 secs av.it.: 9.3
|
|
thresh= 3.721E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.413E-14
|
|
|
|
iter # 6 total cpu time : 2.1 secs av.it.: 8.8
|
|
thresh= 1.553E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.437E-15
|
|
|
|
iter # 7 total cpu time : 2.4 secs av.it.: 9.3
|
|
thresh= 3.790E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.975E-18
|
|
|
|
End of electric fields calculation
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 23.239746952 0.000000000 0.000000000 )
|
|
( 0.000000000 23.239746952 -0.000000000 )
|
|
( 0.000000000 -0.000000000 23.239746952 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 Si
|
|
Ex ( -1.07989 0.00000 0.00000 )
|
|
Ey ( 0.00000 -1.07989 -0.00000 )
|
|
Ez ( 0.00000 -0.00000 -1.07989 )
|
|
atom 2 Si
|
|
Ex ( -1.07989 0.00000 0.00000 )
|
|
Ey ( 0.00000 -1.07989 -0.00000 )
|
|
Ez ( 0.00000 -0.00000 -1.07989 )
|
|
|
|
|
|
Representation # 1 modes # 1 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 2.7 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-07
|
|
|
|
iter # 2 total cpu time : 3.0 secs av.it.: 9.8
|
|
thresh= 3.318E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-09
|
|
|
|
iter # 3 total cpu time : 3.3 secs av.it.: 9.5
|
|
thresh= 4.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-10
|
|
|
|
iter # 4 total cpu time : 3.6 secs av.it.: 8.8
|
|
thresh= 1.253E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.297E-14
|
|
|
|
iter # 5 total cpu time : 3.9 secs av.it.: 9.5
|
|
thresh= 2.073E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.672E-15
|
|
|
|
iter # 6 total cpu time : 4.2 secs av.it.: 9.5
|
|
thresh= 4.090E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.356E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 4 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 4.5 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.844E-08
|
|
|
|
iter # 2 total cpu time : 4.8 secs av.it.: 9.7
|
|
thresh= 2.801E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.738E-09
|
|
|
|
iter # 3 total cpu time : 5.1 secs av.it.: 9.5
|
|
thresh= 6.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-10
|
|
|
|
iter # 4 total cpu time : 5.4 secs av.it.: 8.7
|
|
thresh= 1.340E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.406E-14
|
|
|
|
iter # 5 total cpu time : 5.7 secs av.it.: 9.3
|
|
thresh= 2.899E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.328E-15
|
|
|
|
iter # 6 total cpu time : 6.0 secs av.it.: 9.5
|
|
thresh= 3.645E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.275E-17
|
|
|
|
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
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 23.239746952 0.000000000 0.000000000 )
|
|
( 0.000000000 23.239746952 -0.000000000 )
|
|
( 0.000000000 -0.000000000 23.239746952 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 Si
|
|
Ex ( -1.07989 0.00000 0.00000 )
|
|
Ey ( 0.00000 -1.07989 -0.00000 )
|
|
Ez ( 0.00000 -0.00000 -1.07989 )
|
|
atom 2 Si
|
|
Ex ( -1.07989 0.00000 0.00000 )
|
|
Ey ( 0.00000 -1.07989 -0.00000 )
|
|
Ez ( 0.00000 -0.00000 -1.07989 )
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 0.307301 [THz] = 10.250448 [cm-1]
|
|
freq ( 2) = 0.307301 [THz] = 10.250448 [cm-1]
|
|
freq ( 3) = 0.307301 [THz] = 10.250448 [cm-1]
|
|
freq ( 4) = 15.082888 [THz] = 503.111001 [cm-1]
|
|
freq ( 5) = 15.082888 [THz] = 503.111001 [cm-1]
|
|
freq ( 6) = 15.082888 [THz] = 503.111001 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, O_h (m-3m) point group:
|
|
|
|
freq ( 1 - 3) = 10.3 [cm-1] --> T_1u G_15 G_4- I
|
|
freq ( 4 - 6) = 503.1 [cm-1] --> T_2g G_25' G_5+ R
|
|
|
|
PHONON : 5.28s CPU 6.00s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
phq_init : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
|
|
phq_init : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
init_us_1 : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
|
|
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
|
|
solve_e : 1.92s CPU 2.21s WALL ( 1 calls)
|
|
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
zstar_eu : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
phqscf : 3.13s CPU 3.52s WALL ( 1 calls)
|
|
dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
phqscf : 3.13s CPU 3.52s WALL ( 1 calls)
|
|
solve_linter : 3.12s CPU 3.51s WALL ( 2 calls)
|
|
drhodv : 0.00s CPU 0.01s WALL ( 2 calls)
|
|
|
|
dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
phqscf : 3.13s CPU 3.52s WALL ( 1 calls)
|
|
solve_linter : 3.12s CPU 3.51s WALL ( 2 calls)
|
|
|
|
solve_linter : 3.12s CPU 3.51s WALL ( 2 calls)
|
|
dvqpsi_us : 0.07s CPU 0.08s WALL ( 24 calls)
|
|
ortho : 0.02s CPU 0.02s WALL ( 120 calls)
|
|
cgsolve : 3.05s CPU 3.49s WALL ( 120 calls)
|
|
incdrhoscf : 0.23s CPU 0.29s WALL ( 114 calls)
|
|
vpsifft : 0.14s CPU 0.15s WALL ( 60 calls)
|
|
dv_of_drho : 0.08s CPU 0.18s WALL ( 57 calls)
|
|
mix_pot : 0.02s CPU 0.02s WALL ( 19 calls)
|
|
psymdvscf : 0.96s CPU 1.00s WALL ( 12 calls)
|
|
|
|
dvqpsi_us : 0.07s CPU 0.08s WALL ( 24 calls)
|
|
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 24 calls)
|
|
|
|
cgsolve : 3.05s CPU 3.49s WALL ( 120 calls)
|
|
ch_psi : 2.96s CPU 3.42s WALL ( 1235 calls)
|
|
|
|
ch_psi : 2.96s CPU 3.42s WALL ( 1235 calls)
|
|
h_psi : 2.74s CPU 3.12s WALL ( 1235 calls)
|
|
last : 0.22s CPU 0.29s WALL ( 1235 calls)
|
|
|
|
h_psi : 2.74s CPU 3.12s WALL ( 1235 calls)
|
|
add_vuspsi : 0.09s CPU 0.10s WALL ( 1235 calls)
|
|
|
|
incdrhoscf : 0.23s CPU 0.29s WALL ( 114 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.21s CPU 0.25s WALL ( 2544 calls)
|
|
fft : 0.08s CPU 0.17s WALL ( 644 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
fftw : 2.72s CPU 3.10s WALL ( 43784 calls)
|
|
davcio : 0.01s CPU 0.02s WALL ( 566 calls)
|
|
write_rec : 0.02s CPU 0.04s WALL ( 21 calls)
|
|
|
|
|
|
PHONON : 5.28s CPU 6.00s WALL
|
|
|
|
|
|
This run was terminated on: 16:28:16 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|