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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28:17
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/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)
Noncollinear calculation without spin-orbit
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 )
24 Sym.Ops. (no q -> -q+G )
G cutoff = 345.2084 ( 1684 G-vectors) FFT grid: ( 27, 27, 27)
G cutoff = 124.2750 ( 366 G-vectors) smooth grid: ( 15, 15, 15)
number of k points= 20
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0468750
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0468750
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0468750
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0468750
k( 11) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0156250
k( 12) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0468750
k( 13) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750
k( 14) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750
k( 15) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0468750
k( 16) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0937500
k( 17) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0937500
k( 18) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0468750
k( 19) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0156250
k( 20) = ( -0.3750000 0.3750000 -1.1250000), wk = 0.0468750
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, T_d (-43m) 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_2 G_15 P_4 To be done
Representation 2 3 modes -T_2 G_15 P_4 To be done
Alpha used in Ewald sum = 2.8000
PHONON : 0.57s CPU 0.68s WALL
Electric Fields Calculation
iter # 1 total cpu time : 2.9 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.236E-09
iter # 2 total cpu time : 4.1 secs av.it.: 12.4
thresh= 3.516E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.573E-11
iter # 3 total cpu time : 5.3 secs av.it.: 12.5
thresh= 3.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.271E-13
iter # 4 total cpu time : 6.5 secs av.it.: 12.6
thresh= 8.527E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-15
End of electric fields calculation
Dielectric constant in cartesian axis
( 5.755937720 -0.000000000 -0.000000000 )
( -0.000000000 5.755937720 0.000000000 )
( -0.000000000 -0.000000000 5.755937720 )
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( 0.04196 -0.00000 -0.00000 )
Ey ( -0.00000 0.04196 -0.00000 )
Ez ( -0.00000 -0.00000 0.04196 )
atom 2 C
Ex ( 0.04194 -0.00000 -0.00000 )
Ey ( 0.00000 0.04194 -0.00000 )
Ez ( -0.00000 -0.00000 0.04194 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 8.1 secs av.it.: 7.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.925E-08
iter # 2 total cpu time : 9.4 secs av.it.: 12.8
thresh= 1.388E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.163E-11
iter # 3 total cpu time : 10.6 secs av.it.: 12.6
thresh= 7.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-12
iter # 4 total cpu time : 11.8 secs av.it.: 11.9
thresh= 1.327E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-14
iter # 5 total cpu time : 13.0 secs av.it.: 11.7
thresh= 1.981E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.248E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 14.0 secs av.it.: 6.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.925E-08
iter # 2 total cpu time : 15.2 secs av.it.: 12.8
thresh= 1.387E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.088E-11
iter # 3 total cpu time : 16.4 secs av.it.: 12.4
thresh= 7.133E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-12
iter # 4 total cpu time : 17.7 secs av.it.: 11.8
thresh= 1.305E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.928E-14
iter # 5 total cpu time : 19.3 secs av.it.: 11.8
thresh= 1.982E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.240E-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
( 5.755937720 -0.000000000 -0.000000000 )
( -0.000000000 5.755937720 0.000000000 )
( -0.000000000 -0.000000000 5.755937720 )
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( 0.04196 -0.00000 -0.00000 )
Ey ( -0.00000 0.04196 -0.00000 )
Ez ( -0.00000 -0.00000 0.04196 )
atom 2 C
Ex ( 0.04194 -0.00000 -0.00000 )
Ey ( 0.00000 0.04194 -0.00000 )
Ez ( -0.00000 -0.00000 0.04194 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.574223 [THz] = 19.154017 [cm-1]
freq ( 2) = 0.574223 [THz] = 19.154017 [cm-1]
freq ( 3) = 0.574223 [THz] = 19.154017 [cm-1]
freq ( 4) = 38.442176 [THz] = 1282.292969 [cm-1]
freq ( 5) = 38.442176 [THz] = 1282.292969 [cm-1]
freq ( 6) = 38.442176 [THz] = 1282.292969 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) [T_d (-43m) ] magnetic point group:
freq ( 1 - 3) = 19.2 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 4 - 6) = 1282.3 [cm-1] --> T_2 G_15 P_4 I+R
PHONON : 16.51s CPU 19.57s WALL
INITIALIZATION:
phq_setup : 0.02s CPU 0.03s WALL ( 1 calls)
phq_init : 0.26s CPU 0.30s WALL ( 1 calls)
phq_init : 0.26s CPU 0.30s WALL ( 1 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
init_us_1 : 0.10s CPU 0.13s WALL ( 1 calls)
newd : 0.00s CPU 0.00s WALL ( 1 calls)
dvanqq : 0.04s CPU 0.05s WALL ( 1 calls)
drho : 0.12s CPU 0.14s WALL ( 1 calls)
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 5.00s CPU 5.78s WALL ( 1 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 0.62s CPU 0.70s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.03s CPU 0.04s WALL ( 1 calls)
phqscf : 10.30s CPU 12.37s WALL ( 1 calls)
dynmatrix : 0.01s CPU 0.02s WALL ( 1 calls)
phqscf : 10.30s CPU 12.37s WALL ( 1 calls)
solve_linter : 10.25s CPU 12.17s WALL ( 2 calls)
drhodv : 0.05s CPU 0.19s WALL ( 2 calls)
dynmat0 : 0.03s CPU 0.04s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.04s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 10.30s CPU 12.37s WALL ( 1 calls)
solve_linter : 10.25s CPU 12.17s WALL ( 2 calls)
solve_linter : 10.25s CPU 12.17s WALL ( 2 calls)
dvqpsi_us : 0.20s CPU 0.26s WALL ( 240 calls)
ortho : 0.15s CPU 0.16s WALL ( 900 calls)
cgsolve : 9.88s CPU 11.56s WALL ( 900 calls)
incdrhoscf : 0.50s CPU 0.69s WALL ( 900 calls)
addusddens : 0.14s CPU 0.15s WALL ( 12 calls)
vpsifft : 0.24s CPU 0.31s WALL ( 480 calls)
dv_of_drho : 0.08s CPU 0.14s WALL ( 45 calls)
mix_pot : 0.06s CPU 0.11s WALL ( 14 calls)
psymdvscf : 0.57s CPU 0.66s WALL ( 10 calls)
newdq : 0.17s CPU 0.28s WALL ( 14 calls)
adddvscf : 0.02s CPU 0.05s WALL ( 660 calls)
drhodvus : 0.02s CPU 0.03s WALL ( 2 calls)
dvqpsi_us : 0.20s CPU 0.26s WALL ( 240 calls)
dvqpsi_us_on : 0.09s CPU 0.12s WALL ( 240 calls)
cgsolve : 9.88s CPU 11.56s WALL ( 900 calls)
ch_psi : 9.46s CPU 11.09s WALL ( 12406 calls)
ch_psi : 9.46s CPU 11.09s WALL ( 12406 calls)
h_psi : 7.16s CPU 8.32s WALL ( 12406 calls)
last : 1.71s CPU 2.08s WALL ( 12406 calls)
h_psi : 7.16s CPU 8.32s WALL ( 12406 calls)
add_vuspsi : 0.61s CPU 0.61s WALL ( 12406 calls)
incdrhoscf : 0.50s CPU 0.69s WALL ( 900 calls)
drhodvus : 0.02s CPU 0.03s WALL ( 2 calls)
General routines
calbec : 1.44s CPU 1.90s WALL ( 30412 calls)
fft : 0.18s CPU 0.38s WALL ( 898 calls)
ffts : 0.02s CPU 0.02s WALL ( 634 calls)
fftw : 4.70s CPU 5.67s WALL ( 410064 calls)
davcio : 0.07s CPU 0.10s WALL ( 4442 calls)
write_rec : 0.02s CPU 0.04s WALL ( 16 calls)
PHONON : 16.51s CPU 19.57s WALL
This run was terminated on: 16:28:37 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
