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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 0: 1:27
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/carbon.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
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 40 15 1683 362 82
Max 119 41 16 1684 366 83
Sum 475 163 61 6735 1459 331
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of C at Gamma
bravais-lattice index = 2
lattice parameter (alat) = 6.7400 a.u.
unit-cell volume = 76.5455 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 27.0000 Ry
charge density cut-off = 300.0000 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)= 6.74000 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 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0107 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 = 345.2084 ( 1684 G-vectors) FFT grid: ( 32, 32, 32)
G cutoff = 124.2750 ( 366 G-vectors) smooth grid: ( 15, 15, 15)
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
PseudoPot. # 1 for C read from file:
./C.pz-rrkjus.UPF
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1425 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
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 = 2.8000
PHONON : 0.38s CPU 0.43s WALL
Electric Fields Calculation
iter # 1 total cpu time : 0.8 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.278E-08
iter # 2 total cpu time : 1.1 secs av.it.: 11.2
thresh= 1.131E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.625E-10
iter # 3 total cpu time : 1.4 secs av.it.: 11.5
thresh= 1.275E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.523E-12
iter # 4 total cpu time : 1.6 secs av.it.: 11.5
thresh= 2.743E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.183E-14
iter # 5 total cpu time : 1.9 secs av.it.: 11.0
thresh= 1.088E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.053E-18
End of electric fields calculation
Dielectric constant in cartesian axis
( 5.756110989 0.000000000 0.000000000 )
( 0.000000000 5.756110989 -0.000000000 )
( 0.000000000 -0.000000000 5.756110989 )
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( 0.04182 -0.00000 -0.00000 )
Ey ( -0.00000 0.04182 0.00000 )
Ez ( -0.00000 0.00000 0.04182 )
atom 2 C
Ex ( 0.04182 -0.00000 -0.00000 )
Ey ( -0.00000 0.04182 0.00000 )
Ez ( -0.00000 0.00000 0.04182 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 2.5 secs av.it.: 6.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-07
iter # 2 total cpu time : 2.8 secs av.it.: 11.4
thresh= 4.894E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.160E-10
iter # 3 total cpu time : 3.2 secs av.it.: 11.2
thresh= 2.857E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-11
iter # 4 total cpu time : 3.5 secs av.it.: 10.4
thresh= 3.933E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.037E-14
iter # 5 total cpu time : 3.8 secs av.it.: 11.4
thresh= 1.018E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.929E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 4.1 secs av.it.: 6.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-07
iter # 2 total cpu time : 4.5 secs av.it.: 11.2
thresh= 3.980E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.464E-10
iter # 3 total cpu time : 4.8 secs av.it.: 10.3
thresh= 1.570E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-11
iter # 4 total cpu time : 5.1 secs av.it.: 10.5
thresh= 4.576E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.319E-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
( 5.756110989 0.000000000 0.000000000 )
( 0.000000000 5.756110989 -0.000000000 )
( 0.000000000 -0.000000000 5.756110989 )
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( 0.04182 -0.00000 -0.00000 )
Ey ( -0.00000 0.04182 0.00000 )
Ez ( -0.00000 0.00000 0.04182 )
atom 2 C
Ex ( 0.04182 -0.00000 -0.00000 )
Ey ( -0.00000 0.04182 0.00000 )
Ez ( -0.00000 0.00000 0.04182 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.671105 [THz] = 22.385660 [cm-1]
freq ( 2) = 0.671105 [THz] = 22.385660 [cm-1]
freq ( 3) = 0.671105 [THz] = 22.385660 [cm-1]
freq ( 4) = 38.440920 [THz] = 1282.251064 [cm-1]
freq ( 5) = 38.440920 [THz] = 1282.251064 [cm-1]
freq ( 6) = 38.440920 [THz] = 1282.251064 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = 22.4 [cm-1] --> T_1u G_15 G_4- I
freq ( 4 - 6) = 1282.3 [cm-1] --> T_2g G_25' G_5+ R
PHONON : 4.86s CPU 5.14s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.01s WALL ( 1 calls)
phq_init : 0.12s CPU 0.13s WALL ( 1 calls)
phq_init : 0.12s CPU 0.13s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.01s WALL ( 1 calls)
init_us_1 : 0.09s CPU 0.12s WALL ( 1 calls)
newd : 0.00s CPU 0.00s WALL ( 1 calls)
dvanqq : 0.03s CPU 0.03s WALL ( 1 calls)
drho : 0.02s CPU 0.03s WALL ( 1 calls)
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 1.38s CPU 1.47s WALL ( 1 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 0.25s CPU 0.26s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls)
phqscf : 2.84s CPU 2.97s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 2.84s CPU 2.97s WALL ( 1 calls)
solve_linter : 2.84s CPU 2.96s WALL ( 2 calls)
drhodv : 0.00s CPU 0.01s WALL ( 2 calls)
dynmat0 : 0.01s CPU 0.02s 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)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 2.84s CPU 2.97s WALL ( 1 calls)
solve_linter : 2.84s CPU 2.96s WALL ( 2 calls)
solve_linter : 2.84s CPU 2.96s WALL ( 2 calls)
dvqpsi_us : 0.04s CPU 0.04s WALL ( 120 calls)
ortho : 0.02s CPU 0.02s WALL ( 450 calls)
cgsolve : 1.19s CPU 1.31s WALL ( 450 calls)
incdrhoscf : 0.06s CPU 0.06s WALL ( 450 calls)
addusddens : 0.05s CPU 0.05s WALL ( 11 calls)
vpsifft : 0.02s CPU 0.03s WALL ( 210 calls)
dv_of_drho : 0.02s CPU 0.04s WALL ( 45 calls)
mix_pot : 0.02s CPU 0.03s WALL ( 14 calls)
psymdvscf : 1.93s CPU 1.94s WALL ( 9 calls)
newdq : 0.10s CPU 0.11s WALL ( 14 calls)
adddvscf : 0.00s CPU 0.01s WALL ( 330 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
dvqpsi_us : 0.04s CPU 0.04s WALL ( 120 calls)
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 120 calls)
cgsolve : 1.19s CPU 1.31s WALL ( 450 calls)
ch_psi : 1.11s CPU 1.23s WALL ( 5708 calls)
ch_psi : 1.11s CPU 1.23s WALL ( 5708 calls)
h_psi : 0.85s CPU 0.89s WALL ( 5708 calls)
last : 0.20s CPU 0.23s WALL ( 5708 calls)
h_psi : 0.85s CPU 0.89s WALL ( 5708 calls)
add_vuspsi : 0.09s CPU 0.07s WALL ( 5708 calls)
incdrhoscf : 0.06s CPU 0.06s WALL ( 450 calls)
addusdbec : 0.01s CPU 0.01s WALL ( 510 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
General routines
calbec : 0.18s CPU 0.21s WALL ( 14216 calls)
fft : 0.04s CPU 0.06s WALL ( 328 calls)
ffts : 0.01s CPU 0.00s WALL ( 232 calls)
fftw : 0.56s CPU 0.58s WALL ( 47766 calls)
davcio : 0.02s CPU 0.03s WALL ( 2279 calls)
write_rec : 0.02s CPU 0.03s WALL ( 16 calls)
PHONON : 4.86s CPU 5.14s WALL
This run was terminated on: 0: 1:33 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
