mirror of https://gitlab.com/QEF/q-e.git
323 lines
12 KiB
Plaintext
323 lines
12 KiB
Plaintext
|
|
Program PHONON v.6.3 starts on 29Aug2018 at 15:22: 4
|
|
|
|
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);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
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 1 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
|
|
Reading data from directory:
|
|
./si.save/
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 583 583 187 9257 9257 1639
|
|
|
|
|
|
|
|
Dynamical matrices for ( 1, 1, 1) uniform grid of q-points
|
|
( 1 q-points):
|
|
N xq(1) xq(2) xq(3)
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
Calculation of q = 0.0000000 0.0000000 0.0000000
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2620 a.u.
|
|
unit-cell volume = 270.1693 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.26200 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 = 426.7999 ( 9257 G-vectors) FFT grid: ( 32, 32, 32)
|
|
number of k points= 16
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
./Si.pz-vbc.UPF
|
|
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 431 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, O_h (m-3m) point group:
|
|
|
|
|
|
Electric field:
|
|
Dielectric constant
|
|
Born effective charges in two ways
|
|
|
|
|
|
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 = 1.7000
|
|
PHONON : 0.26s CPU 0.18s WALL
|
|
|
|
|
|
Electric Fields Calculation
|
|
|
|
iter # 1 total cpu time : 3.3 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.228E-07
|
|
|
|
iter # 2 total cpu time : 4.8 secs av.it.: 10.2
|
|
thresh= 4.720E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.855E-09
|
|
|
|
iter # 3 total cpu time : 6.4 secs av.it.: 10.2
|
|
thresh= 9.410E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.110E-10
|
|
|
|
iter # 4 total cpu time : 7.9 secs av.it.: 10.5
|
|
thresh= 1.054E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.187E-13
|
|
|
|
iter # 5 total cpu time : 9.4 secs av.it.: 9.8
|
|
thresh= 7.202E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.863E-16
|
|
|
|
End of electric fields calculation
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 16.482444816 -0.000000000 -0.000000000 )
|
|
( -0.000000000 16.482444816 0.000000000 )
|
|
( -0.000000000 0.000000000 16.482444816 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 Si
|
|
Ex ( -0.31904 -0.00000 -0.00000 )
|
|
Ey ( -0.00000 -0.31904 -0.00000 )
|
|
Ez ( -0.00000 -0.00000 -0.31904 )
|
|
atom 2 Si
|
|
Ex ( -0.31904 -0.00000 -0.00000 )
|
|
Ey ( -0.00000 -0.31904 0.00000 )
|
|
Ez ( -0.00000 0.00000 -0.31904 )
|
|
|
|
|
|
Representation # 1 modes # 1 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 10.7 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.624E-08
|
|
|
|
iter # 2 total cpu time : 12.2 secs av.it.: 10.2
|
|
thresh= 2.150E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.400E-10
|
|
|
|
iter # 3 total cpu time : 13.7 secs av.it.: 10.2
|
|
thresh= 2.898E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-11
|
|
|
|
iter # 4 total cpu time : 15.2 secs av.it.: 10.1
|
|
thresh= 3.244E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.596E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 4 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 16.1 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.308E-08
|
|
|
|
iter # 2 total cpu time : 17.7 secs av.it.: 10.5
|
|
thresh= 1.819E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.269E-09
|
|
|
|
iter # 3 total cpu time : 19.2 secs av.it.: 10.5
|
|
thresh= 3.563E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.343E-11
|
|
|
|
iter # 4 total cpu time : 20.7 secs av.it.: 10.4
|
|
thresh= 3.664E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.901E-14
|
|
|
|
iter # 5 total cpu time : 22.3 secs av.it.: 10.8
|
|
thresh= 1.703E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.243E-16
|
|
|
|
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
|
|
|
|
( 16.482444816 -0.000000000 -0.000000000 )
|
|
( -0.000000000 16.482444816 0.000000000 )
|
|
( -0.000000000 0.000000000 16.482444816 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 Si
|
|
Ex ( -0.31904 -0.00000 -0.00000 )
|
|
Ey ( -0.00000 -0.31904 -0.00000 )
|
|
Ez ( -0.00000 -0.00000 -0.31904 )
|
|
atom 2 Si
|
|
Ex ( -0.31904 -0.00000 -0.00000 )
|
|
Ey ( -0.00000 -0.31904 0.00000 )
|
|
Ez ( -0.00000 0.00000 -0.31904 )
|
|
|
|
Effective charges (d P / du) in cartesian axis
|
|
|
|
atom 1 Si
|
|
Px ( -0.31904 0.00000 -0.00000 )
|
|
Py ( 0.00000 -0.31904 -0.00000 )
|
|
Pz ( 0.00000 0.00000 -0.31904 )
|
|
atom 2 Si
|
|
Px ( -0.31904 0.00000 -0.00000 )
|
|
Py ( 0.00000 -0.31904 0.00000 )
|
|
Pz ( -0.00000 0.00000 -0.31904 )
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = -0.100929 [THz] = -3.366644 [cm-1]
|
|
freq ( 2) = -0.100929 [THz] = -3.366644 [cm-1]
|
|
freq ( 3) = -0.100929 [THz] = -3.366644 [cm-1]
|
|
freq ( 4) = 15.071845 [THz] = 502.742619 [cm-1]
|
|
freq ( 5) = 15.071845 [THz] = 502.742619 [cm-1]
|
|
freq ( 6) = 15.071845 [THz] = 502.742619 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, O_h (m-3m) point group:
|
|
|
|
freq ( 1 - 3) = -3.4 [cm-1] --> T_1u G_15 G_4- I
|
|
freq ( 4 - 6) = 502.7 [cm-1] --> T_2g G_25' G_5+ R
|
|
|
|
PHONON : 41.49s CPU 22.29s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
phq_init : 0.13s CPU 0.09s WALL ( 1 calls)
|
|
|
|
phq_init : 0.13s CPU 0.09s WALL ( 1 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
|
|
solve_e : 17.07s CPU 9.18s WALL ( 1 calls)
|
|
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
zstar_eu : 0.54s CPU 0.36s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
phqscf : 23.61s CPU 12.56s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 23.61s CPU 12.56s WALL ( 1 calls)
|
|
solve_linter : 23.58s CPU 12.52s WALL ( 2 calls)
|
|
drhodv : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
add_zstar_ue : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
|
|
dynmat0 : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
d2ionq : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
|
|
phqscf : 23.61s CPU 12.56s WALL ( 1 calls)
|
|
solve_linter : 23.58s CPU 12.52s WALL ( 2 calls)
|
|
|
|
solve_linter : 23.58s CPU 12.52s WALL ( 2 calls)
|
|
dvqpsi_us : 1.08s CPU 0.62s WALL ( 192 calls)
|
|
ortho : 0.05s CPU 0.03s WALL ( 720 calls)
|
|
cgsolve : 32.73s CPU 17.34s WALL ( 720 calls)
|
|
incdrhoscf : 2.62s CPU 1.41s WALL ( 672 calls)
|
|
vpsifft : 1.32s CPU 0.69s WALL ( 336 calls)
|
|
dv_of_drho : 0.04s CPU 0.05s WALL ( 42 calls)
|
|
mix_pot : 0.03s CPU 0.05s WALL ( 14 calls)
|
|
psymdvscf : 1.53s CPU 0.90s WALL ( 9 calls)
|
|
|
|
dvqpsi_us : 1.08s CPU 0.62s WALL ( 192 calls)
|
|
dvqpsi_us_on : 0.15s CPU 0.12s WALL ( 192 calls)
|
|
|
|
cgsolve : 32.73s CPU 17.34s WALL ( 720 calls)
|
|
ch_psi : 31.45s CPU 16.51s WALL ( 8076 calls)
|
|
|
|
ch_psi : 31.45s CPU 16.51s WALL ( 8076 calls)
|
|
h_psi : 30.31s CPU 15.90s WALL ( 8076 calls)
|
|
last : 1.00s CPU 0.53s WALL ( 8076 calls)
|
|
|
|
h_psi : 30.31s CPU 15.90s WALL ( 8076 calls)
|
|
add_vuspsi : 0.34s CPU 0.18s WALL ( 8076 calls)
|
|
|
|
incdrhoscf : 2.62s CPU 1.41s WALL ( 672 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.82s CPU 0.44s WALL ( 16744 calls)
|
|
fft : 0.04s CPU 0.05s WALL ( 131 calls)
|
|
ffts : 0.14s CPU 0.08s WALL ( 204 calls)
|
|
fftw : 31.45s CPU 16.53s WALL ( 69974 calls)
|
|
davcio : 0.10s CPU 0.09s WALL ( 3226 calls)
|
|
write_rec : 0.02s CPU 0.02s WALL ( 16 calls)
|
|
|
|
|
|
PHONON : 41.49s CPU 22.29s WALL
|
|
|
|
|
|
This run was terminated on: 15:22:26 29Aug2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|