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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 0: 1:17
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/silicon.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 63 63 21 682 682 132
Max 64 64 22 686 686 135
Sum 253 253 85 2733 2733 531
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of Si at Gamma
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 18.0000 Ry
charge density cut-off = 72.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.20000 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 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0800 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 = 189.7462 ( 683 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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 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 = 0.7000
PHONON : 0.13s CPU 0.14s WALL
Electric Fields Calculation
iter # 1 total cpu time : 0.4 secs av.it.: 5.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.877E-07
iter # 2 total cpu time : 0.5 secs av.it.: 9.3
thresh= 9.422E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.367E-08
iter # 3 total cpu time : 0.7 secs av.it.: 9.2
thresh= 1.835E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.540E-10
iter # 4 total cpu time : 0.8 secs av.it.: 9.3
thresh= 1.881E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.514E-12
iter # 5 total cpu time : 0.9 secs av.it.: 9.0
thresh= 1.231E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.903E-15
End of electric fields calculation
Dielectric constant in cartesian axis
( 13.806390917 -0.000000000 -0.000000000 )
( 0.000000000 13.806390917 0.000000000 )
( -0.000000000 0.000000000 13.806390917 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( -0.07568 -0.00000 -0.00000 )
Ey ( -0.00000 -0.07568 0.00000 )
Ez ( 0.00000 0.00000 -0.07568 )
atom 2 Si
Ex ( -0.07568 0.00000 -0.00000 )
Ey ( -0.00000 -0.07568 -0.00000 )
Ez ( -0.00000 0.00000 -0.07568 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 1.0 secs av.it.: 4.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.895E-07
iter # 2 total cpu time : 1.2 secs av.it.: 9.5
thresh= 4.353E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.274E-09
iter # 3 total cpu time : 1.3 secs av.it.: 9.4
thresh= 5.722E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-11
iter # 4 total cpu time : 1.5 secs av.it.: 8.9
thresh= 5.767E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.406E-14
iter # 5 total cpu time : 1.6 secs av.it.: 9.4
thresh= 1.846E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.509E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 1.7 secs av.it.: 4.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-07
iter # 2 total cpu time : 1.9 secs av.it.: 9.4
thresh= 3.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.768E-09
iter # 3 total cpu time : 2.0 secs av.it.: 9.3
thresh= 6.905E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.399E-11
iter # 4 total cpu time : 2.2 secs av.it.: 9.2
thresh= 6.633E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.703E-14
iter # 5 total cpu time : 2.3 secs av.it.: 9.5
thresh= 3.115E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.310E-15
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
( 13.806390917 -0.000000000 -0.000000000 )
( 0.000000000 13.806390917 0.000000000 )
( -0.000000000 0.000000000 13.806390917 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( -0.07568 -0.00000 -0.00000 )
Ey ( -0.00000 -0.07568 0.00000 )
Ez ( 0.00000 0.00000 -0.07568 )
atom 2 Si
Ex ( -0.07568 0.00000 -0.00000 )
Ey ( -0.00000 -0.07568 -0.00000 )
Ez ( -0.00000 0.00000 -0.07568 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.099798 [THz] = 3.328904 [cm-1]
freq ( 2) = 0.099798 [THz] = 3.328904 [cm-1]
freq ( 3) = 0.099798 [THz] = 3.328904 [cm-1]
freq ( 4) = 15.294088 [THz] = 510.155878 [cm-1]
freq ( 5) = 15.294088 [THz] = 510.155878 [cm-1]
freq ( 6) = 15.294088 [THz] = 510.155878 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = 3.3 [cm-1] --> T_1u G_15 G_4- I
freq ( 4 - 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R
PHONON : 2.12s CPU 2.32s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.01s WALL ( 1 calls)
phq_init : 0.01s CPU 0.02s WALL ( 1 calls)
phq_init : 0.01s CPU 0.02s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 0.69s CPU 0.77s WALL ( 1 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 0.02s CPU 0.02s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 1.26s CPU 1.38s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 1.26s CPU 1.38s WALL ( 1 calls)
solve_linter : 1.26s CPU 1.37s WALL ( 2 calls)
drhodv : 0.01s CPU 0.01s WALL ( 2 calls)
dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls)
dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 1.26s CPU 1.38s WALL ( 1 calls)
solve_linter : 1.26s CPU 1.37s WALL ( 2 calls)
solve_linter : 1.26s CPU 1.37s WALL ( 2 calls)
dvqpsi_us : 0.06s CPU 0.04s WALL ( 120 calls)
ortho : 0.00s CPU 0.01s WALL ( 480 calls)
cgsolve : 1.08s CPU 1.28s WALL ( 480 calls)
incdrhoscf : 0.11s CPU 0.09s WALL ( 450 calls)
vpsifft : 0.03s CPU 0.05s WALL ( 240 calls)
dv_of_drho : 0.02s CPU 0.01s WALL ( 45 calls)
mix_pot : 0.00s CPU 0.01s WALL ( 15 calls)
psymdvscf : 0.45s CPU 0.46s WALL ( 10 calls)
dvqpsi_us : 0.06s CPU 0.04s WALL ( 120 calls)
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 120 calls)
cgsolve : 1.08s CPU 1.28s WALL ( 480 calls)
ch_psi : 1.00s CPU 1.19s WALL ( 5012 calls)
ch_psi : 1.00s CPU 1.19s WALL ( 5012 calls)
h_psi : 0.84s CPU 1.00s WALL ( 5012 calls)
last : 0.12s CPU 0.16s WALL ( 5012 calls)
h_psi : 0.84s CPU 1.00s WALL ( 5012 calls)
add_vuspsi : 0.03s CPU 0.05s WALL ( 5012 calls)
incdrhoscf : 0.11s CPU 0.09s WALL ( 450 calls)
General routines
calbec : 0.14s CPU 0.14s WALL ( 10394 calls)
fft : 0.01s CPU 0.01s WALL ( 139 calls)
ffts : 0.00s CPU 0.00s WALL ( 132 calls)
fftw : 0.72s CPU 0.84s WALL ( 43760 calls)
davcio : 0.01s CPU 0.01s WALL ( 1878 calls)
write_rec : 0.01s CPU 0.02s WALL ( 17 calls)
PHONON : 2.12s CPU 2.32s WALL
This run was terminated on: 0: 1:20 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
