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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.
=------------------------------------------------------------------------------=
|
