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TACC: Starting up job 694579
TACC: Starting parallel tasks...
Program PHONON v.6.5 starts on 25Mar2020 at 1:14:44
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
Fft bands division: nmany = 1
Reading xml data from directory:
./sic.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Si.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 283 283 91 3119 3119 609
Check: negative core charge= -0.000277
Reading collected, re-writing distributed wavefunctions
Dynamical matrices for ( 3, 3, 3) uniform grid of q-points
( 4 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.333333333 0.333333333 -0.333333333
3 0.000000000 0.666666667 0.000000000
4 0.666666667 -0.000000000 0.666666667
Calculation of q = 0.0000000 0.0000000 0.0000000
--
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 120.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 8.23700 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 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
25 Sym.Ops. (with q -> -q+G )
G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 8
PseudoPot. # 1 for Si read from file:
../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF
MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1073 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 in two ways
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 = 1.3000
PHONON : 0.97s CPU 1.03s WALL
Electric Fields Calculation
iter # 1 total cpu time : 2.2 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.397E-07
iter # 2 total cpu time : 3.3 secs av.it.: 9.6
thresh= 3.738E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.173E-09
iter # 3 total cpu time : 4.3 secs av.it.: 9.2
thresh= 7.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.996E-10
iter # 4 total cpu time : 5.4 secs av.it.: 9.2
thresh= 2.235E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.298E-12
iter # 5 total cpu time : 6.4 secs av.it.: 9.5
thresh= 1.816E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.270E-14
iter # 6 total cpu time : 7.4 secs av.it.: 9.5
thresh= 1.507E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.766E-16
End of electric fields calculation
Dielectric constant in cartesian axis
( 9.434442877 -0.000000000 0.000000000 )
( 0.000000000 9.434442877 0.000000000 )
( 0.000000000 0.000000000 9.434442877 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( 2.42809 -0.00000 0.00000 )
Ey ( -0.00000 2.42809 0.00000 )
Ez ( 0.00000 -0.00000 2.42809 )
atom 2 C
Ex ( -3.44488 0.00000 -0.00000 )
Ey ( 0.00000 -3.44488 -0.00000 )
Ez ( 0.00000 0.00000 -3.44488 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 8.6 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.096E-07
iter # 2 total cpu time : 9.6 secs av.it.: 9.8
thresh= 8.998E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.879E-08
iter # 3 total cpu time : 10.7 secs av.it.: 9.7
thresh= 1.371E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.351E-09
iter # 4 total cpu time : 11.7 secs av.it.: 9.0
thresh= 3.675E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.557E-12
iter # 5 total cpu time : 12.8 secs av.it.: 8.5
thresh= 2.925E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.392E-14
iter # 6 total cpu time : 13.8 secs av.it.: 8.9
thresh= 1.842E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.245E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 14.9 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.911E-08
iter # 2 total cpu time : 15.9 secs av.it.: 9.4
thresh= 2.985E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.223E-09
iter # 3 total cpu time : 16.9 secs av.it.: 9.2
thresh= 8.499E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.510E-11
iter # 4 total cpu time : 18.0 secs av.it.: 9.8
thresh= 5.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.058E-13
iter # 5 total cpu time : 19.0 secs av.it.: 9.8
thresh= 9.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-14
iter # 6 total cpu time : 20.1 secs av.it.: 9.1
thresh= 1.010E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.159E-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
( 9.434442877 -0.000000000 0.000000000 )
( 0.000000000 9.434442877 0.000000000 )
( 0.000000000 0.000000000 9.434442877 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( 2.42809 -0.00000 0.00000 )
Ey ( -0.00000 2.42809 0.00000 )
Ez ( 0.00000 -0.00000 2.42809 )
atom 2 C
Ex ( -3.44488 0.00000 -0.00000 )
Ey ( 0.00000 -3.44488 -0.00000 )
Ez ( 0.00000 0.00000 -3.44488 )
Effective charges (d P / du) in cartesian axis
atom 1 Si
Px ( 2.42807 -0.00000 -0.00000 )
Py ( -0.00000 2.42807 0.00000 )
Pz ( -0.00000 0.00000 2.42807 )
atom 2 C
Px ( -3.44498 -0.00000 0.00000 )
Py ( -0.00000 -3.44498 0.00000 )
Pz ( 0.00000 0.00000 -3.44498 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -1.961786 [THz] = -65.438145 [cm-1]
freq ( 2) = -1.961786 [THz] = -65.438145 [cm-1]
freq ( 3) = -1.961786 [THz] = -65.438145 [cm-1]
freq ( 4) = 23.704700 [THz] = 790.703690 [cm-1]
freq ( 5) = 23.704700 [THz] = 790.703690 [cm-1]
freq ( 6) = 23.704700 [THz] = 790.703690 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1 - 3) = -65.4 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 4 - 6) = 790.7 [cm-1] --> T_2 G_15 P_4 I+R
Calculation of q = -0.3333333 0.3333333 -0.3333333
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 283 283 109 3119 3119 725
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF
MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( -0.5833333 0.5833333 -0.5833333), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 6) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
k( 8) = ( -0.3333333 0.8333333 -0.3333333), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
k( 10) = ( 0.4166667 0.0833333 0.4166667), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0937500
k( 12) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
k( 14) = ( -0.3333333 -0.6666667 -0.3333333), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
k( 16) = ( -0.8333333 -0.6666667 -0.3333333), wk = 0.0000000
k( 17) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500
k( 18) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0000000
k( 19) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 20) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0000000
k( 21) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0937500
k( 22) = ( -0.5833333 0.5833333 -0.0833333), wk = 0.0000000
k( 23) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0937500
k( 24) = ( -0.8333333 -0.1666667 -0.8333333), wk = 0.0000000
k( 25) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0937500
k( 26) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0000000
k( 27) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.1875000
k( 28) = ( -0.5833333 -0.4166667 -1.0833333), wk = 0.0000000
k( 29) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0937500
k( 30) = ( -1.0833333 0.0833333 -1.0833333), wk = 0.0000000
k( 31) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0937500
k( 32) = ( -1.0833333 0.5833333 -1.0833333), wk = 0.0000000
k( 33) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.1875000
k( 34) = ( 0.4166667 0.0833333 -1.0833333), wk = 0.0000000
k( 35) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0937500
k( 36) = ( 0.4166667 0.5833333 0.4166667), wk = 0.0000000
k( 37) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1875000
k( 38) = ( -0.3333333 -0.1666667 -0.8333333), wk = 0.0000000
k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0937500
k( 40) = ( -0.8333333 0.3333333 -0.8333333), wk = 0.0000000
Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 4.16 MB
Check: negative core charge= -0.000277
The potential is recalculated from file :
./_ph0/sic.q_2/sic.save/charge-density
Starting wfcs are 8 atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 10.9
total cpu time spent up to now is 0.5 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
-5.9130 9.5521 9.5521 9.5521
k =-0.3333 0.3333-0.3333 ( 389 PWs) bands (ev):
-3.8461 3.3283 8.6945 8.6945
k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k =-0.5833 0.5833-0.5833 ( 386 PWs) bands (ev):
-2.8867 1.7235 8.5377 8.5377
k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3426 0.9586 8.4811 8.4811
k = 0.1667-0.1667 0.1667 ( 380 PWs) bands (ev):
-5.3736 7.1580 9.2151 9.2151
k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
-4.3146 6.1762 7.5982 7.5982
k =-0.3333 0.8333-0.3333 ( 388 PWs) bands (ev):
-1.5003 1.8708 5.0141 7.4629
k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 0.4167 0.0833 0.4167 ( 391 PWs) bands (ev):
-3.7068 4.1474 6.4659 8.8007
k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 0.1667 0.3333 0.1667 ( 382 PWs) bands (ev):
-4.8443 5.8941 8.5436 8.8687
k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
-0.8872 1.7005 6.3292 6.3292
k =-0.3333-0.6667-0.3333 ( 385 PWs) bands (ev):
-2.2002 1.7271 6.7462 7.7765
k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
-0.6547 2.4700 4.5239 4.8147
k =-0.8333-0.6667-0.3333 ( 390 PWs) bands (ev):
-2.4539 2.7581 6.0858 7.3162
k = 0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k =-0.0833 0.5833-0.0833 ( 390 PWs) bands (ev):
-3.6790 5.0506 7.0870 7.2828
k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k =-0.0833 0.0833-0.0833 ( 375 PWs) bands (ev):
-5.7772 8.8189 9.4594 9.4594
k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k =-0.5833 0.5833-0.0833 ( 393 PWs) bands (ev):
-2.0014 2.5265 4.7900 7.8626
k =-0.5000-0.5000-0.5000 ( 392 PWs) bands (ev):
-2.3426 0.9586 8.4811 8.4811
k =-0.8333-0.1667-0.8333 ( 392 PWs) bands (ev):
-1.5788 2.6503 5.1659 6.7425
k = 0.5000 0.0000 0.0000 ( 375 PWs) bands (ev):
-4.3146 6.1762 7.5982 7.5982
k = 0.1667 0.3333-0.3333 ( 379 PWs) bands (ev):
-4.3318 4.6280 7.9810 9.0443
k =-0.2500-0.7500-0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.5833-0.4167-1.0833 ( 389 PWs) bands (ev):
-2.7756 3.2396 5.5952 7.9647
k =-0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-1.0833 0.0833-1.0833 ( 391 PWs) bands (ev):
-1.1308 2.0665 5.8442 6.4348
k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-1.0833 0.5833-1.0833 ( 382 PWs) bands (ev):
-4.7088 6.4313 8.0451 8.1622
k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 0.4167 0.0833-1.0833 ( 390 PWs) bands (ev):
-0.8659 2.4121 4.3769 5.5796
k = 0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 0.4167 0.5833 0.4167 ( 389 PWs) bands (ev):
-2.3135 1.1649 7.9374 8.2728
k = 0.0000-0.5000-0.5000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k =-0.3333-0.1667-0.8333 ( 391 PWs) bands (ev):
-1.3758 2.3393 4.7856 6.6287
k =-0.5000 0.0000-0.5000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k =-0.8333 0.3333-0.8333 ( 390 PWs) bands (ev):
-2.8471 3.6926 6.3075 7.1538
highest occupied level (ev): 9.5521
Writing output data file ./_ph0/sic.q_2/sic.save/
--
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 120.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 8.23700 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 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( -0.3333333 0.3333333 -0.3333333 )
6 Sym.Ops. (no q -> -q+G )
G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 40
PseudoPot. # 1 for Si read from file:
../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF
MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1073 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, C_3v (3m) point group:
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes -A_1 L_1 To be done
Representation 2 1 modes -A_1 L_1 To be done
Representation 3 2 modes -E L_3 To be done
Representation 4 2 modes -E L_3 To be done
Alpha used in Ewald sum = 1.3000
PHONON : 20.42s CPU 20.88s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 21.3 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.890E-04
iter # 2 total cpu time : 21.7 secs av.it.: 8.2
thresh= 1.972E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.419E-03
iter # 3 total cpu time : 22.1 secs av.it.: 7.3
thresh= 3.767E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.234E-07
iter # 4 total cpu time : 22.5 secs av.it.: 8.6
thresh= 5.687E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.426E-08
iter # 5 total cpu time : 22.9 secs av.it.: 8.6
thresh= 2.329E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.719E-09
iter # 6 total cpu time : 23.3 secs av.it.: 8.4
thresh= 4.146E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-11
iter # 7 total cpu time : 23.7 secs av.it.: 8.2
thresh= 4.529E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.387E-13
iter # 8 total cpu time : 24.1 secs av.it.: 8.5
thresh= 9.158E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.173E-13
iter # 9 total cpu time : 24.5 secs av.it.: 8.5
thresh= 5.633E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.829E-13
iter # 10 total cpu time : 25.0 secs av.it.: 7.5
thresh= 5.319E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.064E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 25.4 secs av.it.: 6.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.718E-04
iter # 2 total cpu time : 25.8 secs av.it.: 8.0
thresh= 2.953E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.196E-03
iter # 3 total cpu time : 26.2 secs av.it.: 7.3
thresh= 5.653E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.070E-06
iter # 4 total cpu time : 26.6 secs av.it.: 8.5
thresh= 1.439E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.368E-07
iter # 5 total cpu time : 27.0 secs av.it.: 8.2
thresh= 4.866E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.219E-09
iter # 6 total cpu time : 27.4 secs av.it.: 8.1
thresh= 9.066E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.187E-11
iter # 7 total cpu time : 27.8 secs av.it.: 8.3
thresh= 7.202E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.886E-11
iter # 8 total cpu time : 28.2 secs av.it.: 7.7
thresh= 6.234E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.657E-12
iter # 9 total cpu time : 28.6 secs av.it.: 7.6
thresh= 2.158E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.735E-13
iter # 10 total cpu time : 29.0 secs av.it.: 8.6
thresh= 5.230E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.415E-14
iter # 11 total cpu time : 29.4 secs av.it.: 8.5
thresh= 2.723E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.146E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 30.2 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.230E-06
iter # 2 total cpu time : 31.1 secs av.it.: 9.6
thresh= 1.493E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.281E-08
iter # 3 total cpu time : 31.9 secs av.it.: 9.3
thresh= 2.506E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.597E-09
iter # 4 total cpu time : 32.7 secs av.it.: 8.3
thresh= 5.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.064E-11
iter # 5 total cpu time : 33.5 secs av.it.: 8.1
thresh= 4.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.861E-13
iter # 6 total cpu time : 34.3 secs av.it.: 8.4
thresh= 4.313E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.138E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 35.1 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.368E-07
iter # 2 total cpu time : 35.9 secs av.it.: 8.8
thresh= 4.867E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.715E-08
iter # 3 total cpu time : 36.7 secs av.it.: 8.8
thresh= 1.310E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.401E-10
iter # 4 total cpu time : 37.5 secs av.it.: 8.9
thresh= 2.098E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.826E-12
iter # 5 total cpu time : 38.3 secs av.it.: 9.1
thresh= 1.681E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.014E-14
iter # 6 total cpu time : 39.2 secs av.it.: 8.8
thresh= 1.736E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.201E-16
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 4
List of q in the star:
1 -0.333333333 0.333333333 -0.333333333
2 0.333333333 0.333333333 0.333333333
3 0.333333333 -0.333333333 -0.333333333
4 -0.333333333 -0.333333333 0.333333333
In addition there is the -q list:
1 0.333333333 -0.333333333 0.333333333
2 -0.333333333 -0.333333333 -0.333333333
3 -0.333333333 0.333333333 0.333333333
4 0.333333333 0.333333333 -0.333333333
Diagonalizing the dynamical matrix
q = ( -0.333333333 0.333333333 -0.333333333 )
**************************************************************************
freq ( 1) = 6.502239 [THz] = 216.891337 [cm-1]
freq ( 2) = 6.502239 [THz] = 216.891337 [cm-1]
freq ( 3) = 14.800977 [THz] = 493.707446 [cm-1]
freq ( 4) = 22.822101 [THz] = 761.263351 [cm-1]
freq ( 5) = 22.822101 [THz] = 761.263351 [cm-1]
freq ( 6) = 25.987011 [THz] = 866.833375 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 216.9 [cm-1] --> E L_3
freq ( 3 - 3) = 493.7 [cm-1] --> A_1 L_1
freq ( 4 - 5) = 761.3 [cm-1] --> E L_3
freq ( 6 - 6) = 866.8 [cm-1] --> A_1 L_1
Calculation of q = 0.0000000 0.6666667 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 283 283 109 3119 3119 725
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF
MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 52
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 4) = ( -0.2500000 0.9166667 -0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000
k( 6) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 1.1666667 0.0000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0625000
k( 10) = ( 0.7500000 0.4166667 0.7500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 12) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1250000
k( 16) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0000000
k( 17) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
k( 18) = ( 0.2500000 0.4166667 -0.2500000), wk = 0.0000000
k( 19) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
k( 20) = ( 0.2500000 0.4166667 0.2500000), wk = 0.0000000
k( 21) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 22) = ( -0.2500000 0.9166667 0.2500000), wk = 0.0000000
k( 23) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0625000
k( 24) = ( -0.5000000 1.1666667 0.5000000), wk = 0.0000000
k( 25) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k( 26) = ( 0.0000000 0.6666667 -0.5000000), wk = 0.0000000
k( 27) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 28) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0000000
k( 29) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.1250000
k( 30) = ( 0.7500000 -0.0833333 0.2500000), wk = 0.0000000
k( 31) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0625000
k( 32) = ( -0.7500000 0.9166667 0.7500000), wk = 0.0000000
k( 33) = ( 0.7500000 0.7500000 -0.2500000), wk = 0.1250000
k( 34) = ( 0.7500000 1.4166667 -0.2500000), wk = 0.0000000
k( 35) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0625000
k( 36) = ( -0.7500000 0.9166667 -0.7500000), wk = 0.0000000
k( 37) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 38) = ( 0.7500000 0.4166667 -0.7500000), wk = 0.0000000
k( 39) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.1250000
k( 40) = ( -0.7500000 1.4166667 -0.2500000), wk = 0.0000000
k( 41) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.1250000
k( 42) = ( -0.7500000 -0.0833333 0.2500000), wk = 0.0000000
k( 43) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.1250000
k( 44) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0000000
k( 45) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 46) = ( -0.5000000 0.6666667 0.5000000), wk = 0.0000000
k( 47) = ( 0.5000000 0.5000000 0.0000000), wk = 0.1250000
k( 48) = ( 0.5000000 1.1666667 0.0000000), wk = 0.0000000
k( 49) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0625000
k( 50) = ( 0.0000000 0.6666667 1.0000000), wk = 0.0000000
k( 51) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0625000
k( 52) = ( 0.0000000 1.1666667 1.0000000), wk = 0.0000000
Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 4.17 MB
Check: negative core charge= -0.000277
The potential is recalculated from file :
./_ph0/sic.q_3/sic.save/charge-density
Starting wfcs are 8 atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 10.9
total cpu time spent up to now is 1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
-5.9130 9.5521 9.5521 9.5521
k = 0.0000 0.6667 0.0000 ( 387 PWs) bands (ev):
-3.1365 4.4517 6.9129 6.9129
k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k =-0.2500 0.9167-0.2500 ( 388 PWs) bands (ev):
-1.0382 2.2238 4.1994 6.9589
k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3426 0.9586 8.4811 8.4811
k = 0.5000 0.1667 0.5000 ( 389 PWs) bands (ev):
-2.7748 2.5715 6.3154 8.3822
k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
-4.3146 6.1762 7.5982 7.5982
k = 0.0000 1.1667 0.0000 ( 392 PWs) bands (ev):
-1.7778 2.7240 6.4778 6.4778
k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 0.7500 0.4167 0.7500 ( 389 PWs) bands (ev):
-3.0809 3.0532 7.2068 7.6944
k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 0.5000 0.6667 0.5000 ( 390 PWs) bands (ev):
-2.5086 1.4328 7.8014 8.4482
k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
-0.8872 1.7005 6.3292 6.3292
k = 0.0000-0.3333 0.0000 ( 371 PWs) bands (ev):
-5.1933 7.7397 8.4340 8.4340
k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
-0.6547 2.4700 4.5239 4.8147
k =-0.5000-0.3333 0.0000 ( 384 PWs) bands (ev):
-3.6587 4.5034 6.1470 8.4394
k = 0.2500-0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k = 0.2500 0.4167-0.2500 ( 384 PWs) bands (ev):
-4.0408 4.0067 8.3196 8.5261
k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k = 0.2500 0.4167 0.2500 ( 384 PWs) bands (ev):
-4.0408 4.0067 8.3196 8.5261
k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k =-0.2500 0.9167 0.2500 ( 388 PWs) bands (ev):
-1.0382 2.2238 4.1994 6.9589
k =-0.5000 0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3426 0.9586 8.4811 8.4811
k =-0.5000 1.1667 0.5000 ( 389 PWs) bands (ev):
-2.7748 2.5715 6.3154 8.3822
k = 0.0000 0.0000-0.5000 ( 375 PWs) bands (ev):
-4.3146 6.1762 7.5982 7.5982
k = 0.0000 0.6667-0.5000 ( 394 PWs) bands (ev):
-1.9317 2.8804 4.4536 7.4038
k = 0.0000-0.5000 0.0000 ( 375 PWs) bands (ev):
-4.3146 6.1762 7.5982 7.5982
k = 0.0000 0.1667 0.0000 ( 383 PWs) bands (ev):
-5.7319 9.0044 9.2067 9.2067
k = 0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 0.7500-0.0833 0.2500 ( 393 PWs) bands (ev):
-2.1447 3.1887 5.5886 6.6030
k =-0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.7500 0.9167 0.7500 ( 383 PWs) bands (ev):
-5.0634 6.4970 8.3047 9.3355
k = 0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 0.7500 1.4167-0.2500 ( 387 PWs) bands (ev):
-1.7328 1.7689 5.7591 7.2880
k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.7500 0.9167-0.7500 ( 383 PWs) bands (ev):
-5.0634 6.4970 8.3047 9.3355
k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 0.7500 0.4167-0.7500 ( 389 PWs) bands (ev):
-3.0809 3.0532 7.2068 7.6944
k =-0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.7500 1.4167-0.2500 ( 387 PWs) bands (ev):
-1.7328 1.7689 5.7591 7.2880
k =-0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.7500-0.0833 0.2500 ( 393 PWs) bands (ev):
-2.1447 3.1887 5.5886 6.6030
k = 0.5000-0.5000 0.0000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 0.5000 0.1667 0.0000 ( 383 PWs) bands (ev):
-4.1480 5.5429 7.1274 8.0028
k =-0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k =-0.5000 0.6667 0.5000 ( 390 PWs) bands (ev):
-2.5086 1.4328 7.8014 8.4482
k = 0.5000 0.5000 0.0000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 0.5000 1.1667 0.0000 ( 391 PWs) bands (ev):
-1.0407 2.5379 4.1837 5.9343
k = 0.0000 0.0000 1.0000 ( 388 PWs) bands (ev):
-0.8872 1.7005 6.3292 6.3292
k = 0.0000 0.6667 1.0000 ( 388 PWs) bands (ev):
-0.7173 2.2079 5.0062 5.1233
k = 0.0000 0.5000 1.0000 ( 396 PWs) bands (ev):
-0.6547 2.4700 4.5239 4.8147
k = 0.0000 1.1667 1.0000 ( 384 PWs) bands (ev):
-0.8330 1.8430 5.8556 5.8798
highest occupied level (ev): 9.5521
Writing output data file ./_ph0/sic.q_3/sic.save/
--
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 120.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 8.23700 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 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.6666667 0.0000000 )
4 Sym.Ops. (no q -> -q+G )
G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 52
PseudoPot. # 1 for Si read from file:
../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF
MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1073 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, C_2v (mm2) point group:
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes -A_1 D_1 S_1 To be done
Representation 2 1 modes -A_1 D_1 S_1 To be done
Representation 3 1 modes -B_1 D_3 S_3 To be done
Representation 4 1 modes -B_1 D_3 S_3 To be done
Representation 5 1 modes -B_2 D_4 S_4 To be done
Representation 6 1 modes -B_2 D_4 S_4 To be done
Alpha used in Ewald sum = 1.3000
PHONON : 39.08s CPU 40.05s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 40.5 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.953E-04
iter # 2 total cpu time : 40.9 secs av.it.: 8.2
thresh= 2.225E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-03
iter # 3 total cpu time : 41.3 secs av.it.: 7.3
thresh= 3.789E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.359E-06
iter # 4 total cpu time : 41.8 secs av.it.: 8.6
thresh= 1.536E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.027E-07
iter # 5 total cpu time : 42.2 secs av.it.: 7.9
thresh= 4.503E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.594E-09
iter # 6 total cpu time : 42.6 secs av.it.: 7.9
thresh= 5.995E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.271E-11
iter # 7 total cpu time : 43.1 secs av.it.: 7.8
thresh= 3.565E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.858E-12
iter # 8 total cpu time : 43.5 secs av.it.: 8.1
thresh= 1.691E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.067E-12
iter # 9 total cpu time : 43.9 secs av.it.: 7.5
thresh= 1.751E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.237E-14
iter # 10 total cpu time : 44.4 secs av.it.: 8.8
thresh= 2.497E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.338E-14
iter # 11 total cpu time : 44.8 secs av.it.: 8.5
thresh= 1.529E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 45.2 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.123E-04
iter # 2 total cpu time : 45.7 secs av.it.: 8.4
thresh= 1.457E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.761E-04
iter # 3 total cpu time : 46.1 secs av.it.: 7.4
thresh= 2.600E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.434E-07
iter # 4 total cpu time : 46.6 secs av.it.: 8.2
thresh= 3.787E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-08
iter # 5 total cpu time : 47.0 secs av.it.: 8.6
thresh= 1.250E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.367E-09
iter # 6 total cpu time : 47.4 secs av.it.: 8.4
thresh= 4.865E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.140E-11
iter # 7 total cpu time : 47.9 secs av.it.: 7.9
thresh= 5.604E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.271E-13
iter # 8 total cpu time : 48.3 secs av.it.: 8.4
thresh= 8.527E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.142E-13
iter # 9 total cpu time : 48.7 secs av.it.: 7.7
thresh= 9.562E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.278E-13
iter # 10 total cpu time : 49.2 secs av.it.: 7.7
thresh= 3.575E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.005E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 49.6 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-06
iter # 2 total cpu time : 50.0 secs av.it.: 8.3
thresh= 1.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-07
iter # 3 total cpu time : 50.5 secs av.it.: 8.3
thresh= 3.429E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.243E-09
iter # 4 total cpu time : 50.9 secs av.it.: 8.1
thresh= 9.079E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.780E-11
iter # 5 total cpu time : 51.3 secs av.it.: 8.3
thresh= 4.219E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.103E-13
iter # 6 total cpu time : 51.8 secs av.it.: 8.1
thresh= 5.571E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 52.2 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.481E-05
iter # 2 total cpu time : 52.6 secs av.it.: 8.4
thresh= 3.848E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.544E-07
iter # 3 total cpu time : 53.1 secs av.it.: 8.3
thresh= 9.243E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.957E-08
iter # 4 total cpu time : 53.5 secs av.it.: 7.4
thresh= 1.399E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-10
iter # 5 total cpu time : 53.9 secs av.it.: 7.9
thresh= 1.025E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.867E-12
iter # 6 total cpu time : 54.4 secs av.it.: 7.7
thresh= 1.366E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.047E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 54.8 secs av.it.: 6.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.481E-05
iter # 2 total cpu time : 55.2 secs av.it.: 8.4
thresh= 3.848E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.543E-07
iter # 3 total cpu time : 55.7 secs av.it.: 8.3
thresh= 9.243E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.957E-08
iter # 4 total cpu time : 56.1 secs av.it.: 7.4
thresh= 1.399E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-10
iter # 5 total cpu time : 56.5 secs av.it.: 7.9
thresh= 1.026E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.863E-12
iter # 6 total cpu time : 57.0 secs av.it.: 7.8
thresh= 1.365E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.976E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 57.4 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-06
iter # 2 total cpu time : 57.8 secs av.it.: 8.3
thresh= 1.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-07
iter # 3 total cpu time : 58.3 secs av.it.: 8.3
thresh= 3.429E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.245E-09
iter # 4 total cpu time : 58.7 secs av.it.: 8.1
thresh= 9.080E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.780E-11
iter # 5 total cpu time : 59.2 secs av.it.: 8.3
thresh= 4.219E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.116E-13
iter # 6 total cpu time : 59.6 secs av.it.: 8.1
thresh= 5.582E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.028E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 6
List of q in the star:
1 0.000000000 0.666666667 0.000000000
2 0.000000000 0.000000000 -0.666666667
3 -0.666666667 0.000000000 0.000000000
4 0.666666667 0.000000000 0.000000000
5 0.000000000 -0.666666667 0.000000000
6 0.000000000 0.000000000 0.666666667
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.666666667 0.000000000 )
**************************************************************************
freq ( 1) = 9.552668 [THz] = 318.642700 [cm-1]
freq ( 2) = 9.552668 [THz] = 318.642700 [cm-1]
freq ( 3) = 14.742686 [THz] = 491.763073 [cm-1]
freq ( 4) = 22.543060 [THz] = 751.955555 [cm-1]
freq ( 5) = 22.543060 [THz] = 751.955555 [cm-1]
freq ( 6) = 25.882699 [THz] = 863.353916 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 318.6 [cm-1] --> B_1 D_3 S_3
freq ( 2 - 2) = 318.6 [cm-1] --> B_2 D_4 S_4
freq ( 3 - 3) = 491.8 [cm-1] --> A_1 D_1 S_1
freq ( 4 - 4) = 752.0 [cm-1] --> B_1 D_3 S_3
freq ( 5 - 5) = 752.0 [cm-1] --> B_2 D_4 S_4
freq ( 6 - 6) = 863.4 [cm-1] --> A_1 D_1 S_1
Calculation of q = 0.6666667 -0.0000000 0.6666667
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 283 283 121 3119 3119 869
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF
MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 80
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( 0.4166667 0.2500000 0.4166667), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 6) = ( 1.1666667 -0.5000000 1.1666667), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 8) = ( 0.6666667 0.5000000 0.6666667), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500
k( 10) = ( 1.4166667 -0.2500000 1.4166667), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
k( 12) = ( 1.1666667 -0.0000000 1.1666667), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.6666667 -1.0000000 0.6666667), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 16) = ( 0.1666667 -1.0000000 0.6666667), wk = 0.0000000
k( 17) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 18) = ( 0.9166667 0.2500000 0.9166667), wk = 0.0000000
k( 19) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
k( 20) = ( 0.9166667 -0.2500000 0.4166667), wk = 0.0000000
k( 21) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 22) = ( 0.9166667 -0.2500000 0.9166667), wk = 0.0000000
k( 23) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 24) = ( 0.4166667 0.2500000 0.9166667), wk = 0.0000000
k( 25) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k( 26) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0000000
k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 28) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0000000
k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0625000
k( 30) = ( 0.1666667 0.5000000 1.1666667), wk = 0.0000000
k( 31) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 32) = ( 0.6666667 -0.0000000 0.1666667), wk = 0.0000000
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 34) = ( 1.1666667 -0.0000000 0.6666667), wk = 0.0000000
k( 35) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 36) = ( 0.6666667 -0.5000000 0.6666667), wk = 0.0000000
k( 37) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0312500
k( 38) = ( -0.0833333 -0.2500000 -0.0833333), wk = 0.0000000
k( 39) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0625000
k( 40) = ( 1.4166667 -0.7500000 0.9166667), wk = 0.0000000
k( 41) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0625000
k( 42) = ( 0.4166667 -0.7500000 -0.0833333), wk = 0.0000000
k( 43) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0625000
k( 44) = ( -0.0833333 0.2500000 1.4166667), wk = 0.0000000
k( 45) = ( 0.7500000 0.7500000 -0.2500000), wk = 0.0625000
k( 46) = ( 1.4166667 0.7500000 0.4166667), wk = 0.0000000
k( 47) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0625000
k( 48) = ( -0.0833333 0.7500000 0.9166667), wk = 0.0000000
k( 49) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0312500
k( 50) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0000000
k( 51) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 52) = ( 1.4166667 -0.2500000 -0.0833333), wk = 0.0000000
k( 53) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0312500
k( 54) = ( 1.4166667 0.2500000 1.4166667), wk = 0.0000000
k( 55) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0625000
k( 56) = ( -0.0833333 0.7500000 0.4166667), wk = 0.0000000
k( 57) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0625000
k( 58) = ( -0.0833333 -0.7500000 0.9166667), wk = 0.0000000
k( 59) = ( 0.7500000 0.7500000 0.2500000), wk = 0.0625000
k( 60) = ( 1.4166667 0.7500000 0.9166667), wk = 0.0000000
k( 61) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0625000
k( 62) = ( 1.4166667 -0.7500000 0.4166667), wk = 0.0000000
k( 63) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500
k( 64) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0000000
k( 65) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0625000
k( 66) = ( 1.1666667 -0.5000000 0.6666667), wk = 0.0000000
k( 67) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 68) = ( 0.6666667 -0.5000000 0.1666667), wk = 0.0000000
k( 69) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 70) = ( 0.1666667 -0.0000000 1.1666667), wk = 0.0000000
k( 71) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0625000
k( 72) = ( 1.1666667 0.5000000 0.6666667), wk = 0.0000000
k( 73) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0625000
k( 74) = ( 0.1666667 0.5000000 0.6666667), wk = 0.0000000
k( 75) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0625000
k( 76) = ( 0.6666667 -0.0000000 1.6666667), wk = 0.0000000
k( 77) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 78) = ( 1.1666667 -1.0000000 0.6666667), wk = 0.0000000
k( 79) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0625000
k( 80) = ( 0.6666667 0.5000000 1.6666667), wk = 0.0000000
Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 4.18 MB
Check: negative core charge= -0.000277
The potential is recalculated from file :
./_ph0/sic.q_4/sic.save/charge-density
Starting wfcs are 8 atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 10.9
total cpu time spent up to now is 1.8 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
-5.9130 9.5521 9.5521 9.5521
k = 0.6667-0.0000 0.6667 ( 389 PWs) bands (ev):
-1.2743 2.4565 3.8751 7.3519
k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k = 0.4167 0.2500 0.4167 ( 384 PWs) bands (ev):
-3.4135 2.8347 7.8145 8.7217
k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3426 0.9586 8.4811 8.4811
k = 1.1667-0.5000 1.1667 ( 383 PWs) bands (ev):
-3.9850 4.7331 7.7299 7.7886
k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
-4.3146 6.1762 7.5982 7.5982
k = 0.6667 0.5000 0.6667 ( 383 PWs) bands (ev):
-3.0896 2.2991 8.1933 8.2273
k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 1.4167-0.2500 1.4167 ( 389 PWs) bands (ev):
-2.0193 1.4866 6.4312 8.0155
k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 1.1667-0.0000 1.1667 ( 385 PWs) bands (ev):
-0.8178 1.9705 4.7606 6.6014
k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
-0.8872 1.7005 6.3292 6.3292
k = 0.6667-1.0000 0.6667 ( 385 PWs) bands (ev):
-4.4979 5.6089 7.0864 9.1661
k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
-0.6547 2.4700 4.5239 4.8147
k = 0.1667-1.0000 0.6667 ( 395 PWs) bands (ev):
-1.3777 2.7011 4.9999 5.7900
k = 0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k = 0.9167 0.2500 0.9167 ( 388 PWs) bands (ev):
-2.3976 3.5086 6.2637 6.7266
k = 0.2500-0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k = 0.9167-0.2500 0.4167 ( 391 PWs) bands (ev):
-1.2658 2.2657 4.2985 6.9222
k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k = 0.9167-0.2500 0.9167 ( 388 PWs) bands (ev):
-2.3976 3.5086 6.2637 6.7266
k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k = 0.4167 0.2500 0.9167 ( 391 PWs) bands (ev):
-1.2658 2.2657 4.2985 6.9222
k =-0.2500-0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7169 5.2199 8.9384 8.9384
k = 0.4167-0.2500 0.4167 ( 384 PWs) bands (ev):
-3.4135 2.8347 7.8145 8.7217
k =-0.5000-0.5000-0.5000 ( 392 PWs) bands (ev):
-2.3426 0.9586 8.4811 8.4811
k = 0.1667-0.5000 0.1667 ( 383 PWs) bands (ev):
-3.9850 4.7331 7.7299 7.7886
k =-0.5000 0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3426 0.9586 8.4811 8.4811
k = 0.1667 0.5000 1.1667 ( 386 PWs) bands (ev):
-1.2570 2.1227 4.7968 6.3955
k = 0.0000 0.0000-0.5000 ( 375 PWs) bands (ev):
-4.3146 6.1762 7.5982 7.5982
k = 0.6667-0.0000 0.1667 ( 389 PWs) bands (ev):
-2.9877 4.1908 6.4170 6.9209
k = 0.5000 0.0000 0.0000 ( 375 PWs) bands (ev):
-4.3146 6.1762 7.5982 7.5982
k = 1.1667-0.0000 0.6667 ( 386 PWs) bands (ev):
-0.8427 2.2749 4.0438 6.4264
k = 0.0000-0.5000 0.0000 ( 375 PWs) bands (ev):
-4.3146 6.1762 7.5982 7.5982
k = 0.6667-0.5000 0.6667 ( 383 PWs) bands (ev):
-3.0896 2.2991 8.1933 8.2273
k =-0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.0833-0.2500-0.0833 ( 373 PWs) bands (ev):
-5.4174 7.7127 8.8692 9.1192
k = 0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 1.4167-0.7500 0.9167 ( 381 PWs) bands (ev):
-4.3684 5.2837 7.4034 8.7647
k =-0.2500-0.7500-0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 0.4167-0.7500-0.0833 ( 390 PWs) bands (ev):
-1.7086 2.6448 4.9028 6.5982
k =-0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.0833 0.2500 1.4167 ( 389 PWs) bands (ev):
-3.3667 4.1987 6.4925 7.6284
k = 0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 1.4167 0.7500 0.4167 ( 386 PWs) bands (ev):
-2.5703 2.0169 7.0014 8.0735
k =-0.7500 0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.0833 0.7500 0.9167 ( 388 PWs) bands (ev):
-1.0058 2.2337 4.9285 6.1353
k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.0833 0.2500-0.0833 ( 373 PWs) bands (ev):
-5.4174 7.7127 8.8692 9.1192
k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 1.4167-0.2500-0.0833 ( 389 PWs) bands (ev):
-3.3667 4.1987 6.4925 7.6284
k = 0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 1.4167 0.2500 1.4167 ( 389 PWs) bands (ev):
-2.0193 1.4866 6.4312 8.0155
k =-0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.0833 0.7500 0.4167 ( 390 PWs) bands (ev):
-1.7086 2.6448 4.9028 6.5982
k =-0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k =-0.0833-0.7500 0.9167 ( 388 PWs) bands (ev):
-1.0058 2.2337 4.9285 6.1353
k = 0.7500 0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 1.4167 0.7500 0.9167 ( 381 PWs) bands (ev):
-4.3684 5.2837 7.4034 8.7647
k = 0.7500-0.7500-0.2500 ( 390 PWs) bands (ev):
-1.9592 2.4377 5.5549 7.2157
k = 1.4167-0.7500 0.4167 ( 386 PWs) bands (ev):
-2.5703 2.0169 7.0014 8.0735
k =-0.5000 0.0000-0.5000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 0.1667-0.0000 0.1667 ( 379 PWs) bands (ev):
-5.5520 8.0675 8.8339 9.5030
k = 0.5000-0.5000 0.0000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 1.1667-0.5000 0.6667 ( 387 PWs) bands (ev):
-3.5099 3.5442 7.1149 8.3945
k = 0.0000-0.5000-0.5000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 0.6667-0.5000 0.1667 ( 387 PWs) bands (ev):
-1.9209 2.0242 5.5548 7.5356
k =-0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 0.1667-0.0000 1.1667 ( 392 PWs) bands (ev):
-1.6677 2.7380 5.9750 6.1639
k = 0.5000 0.5000 0.0000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 1.1667 0.5000 0.6667 ( 387 PWs) bands (ev):
-3.5099 3.5442 7.1149 8.3945
k =-0.5000 0.5000 0.0000 ( 399 PWs) bands (ev):
-2.8866 3.5608 5.1692 8.3481
k = 0.1667 0.5000 0.6667 ( 387 PWs) bands (ev):
-1.9209 2.0242 5.5548 7.5356
k = 0.0000 0.0000 1.0000 ( 388 PWs) bands (ev):
-0.8872 1.7005 6.3292 6.3292
k = 0.6667-0.0000 1.6667 ( 397 PWs) bands (ev):
-2.5612 3.5488 5.4092 7.0997
k = 0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
-0.6547 2.4700 4.5239 4.8147
k = 1.1667-1.0000 0.6667 ( 381 PWs) bands (ev):
-5.0178 6.8212 8.0032 9.0201
k = 0.0000 0.5000 1.0000 ( 396 PWs) bands (ev):
-0.6547 2.4700 4.5239 4.8147
k = 0.6667 0.5000 1.6667 ( 390 PWs) bands (ev):
-2.0439 1.2849 6.9788 7.9427
highest occupied level (ev): 9.5521
Writing output data file ./_ph0/sic.q_4/sic.save/
--
bravais-lattice index = 2
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 120.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 8.23700 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 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.6666667 -0.0000000 0.6666667 )
2 Sym.Ops. (no q -> -q+G )
G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24)
number of k points= 80
PseudoPot. # 1 for Si read from file:
../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF
MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1073 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, C_s (m) point group:
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes -A' To be done
Representation 2 1 modes -A' To be done
Representation 3 1 modes -A' To be done
Representation 4 1 modes -A' To be done
Representation 5 1 modes -A'' To be done
Representation 6 1 modes -A'' To be done
Alpha used in Ewald sum = 1.3000
PHONON : 59.13s CPU 1m 0.71s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 61.2 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.659E-05
iter # 2 total cpu time : 61.7 secs av.it.: 9.0
thresh= 5.156E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.237E-05
iter # 3 total cpu time : 62.2 secs av.it.: 8.3
thresh= 5.689E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.290E-07
iter # 4 total cpu time : 62.7 secs av.it.: 8.5
thresh= 7.273E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.141E-08
iter # 5 total cpu time : 63.2 secs av.it.: 8.6
thresh= 1.463E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.775E-09
iter # 6 total cpu time : 63.7 secs av.it.: 8.6
thresh= 4.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.444E-11
iter # 7 total cpu time : 64.3 secs av.it.: 8.6
thresh= 5.868E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.491E-12
iter # 8 total cpu time : 64.8 secs av.it.: 8.7
thresh= 1.221E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.158E-13
iter # 9 total cpu time : 65.3 secs av.it.: 8.3
thresh= 6.449E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.735E-14
iter # 10 total cpu time : 65.8 secs av.it.: 8.9
thresh= 1.317E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.854E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 66.3 secs av.it.: 6.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.379E-05
iter # 2 total cpu time : 66.8 secs av.it.: 8.9
thresh= 7.987E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.617E-05
iter # 3 total cpu time : 67.3 secs av.it.: 8.5
thresh= 5.115E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.367E-07
iter # 4 total cpu time : 67.8 secs av.it.: 8.4
thresh= 9.678E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.957E-08
iter # 5 total cpu time : 68.3 secs av.it.: 8.2
thresh= 2.227E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.724E-09
iter # 6 total cpu time : 68.8 secs av.it.: 8.7
thresh= 4.153E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.824E-10
iter # 7 total cpu time : 69.3 secs av.it.: 8.5
thresh= 1.350E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.824E-12
iter # 8 total cpu time : 69.8 secs av.it.: 8.3
thresh= 2.413E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.926E-13
iter # 9 total cpu time : 70.4 secs av.it.: 8.8
thresh= 5.409E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.696E-14
iter # 10 total cpu time : 70.9 secs av.it.: 8.2
thresh= 2.167E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.298E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 71.4 secs av.it.: 6.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.016E-04
iter # 2 total cpu time : 71.9 secs av.it.: 8.8
thresh= 1.008E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.543E-05
iter # 3 total cpu time : 72.4 secs av.it.: 8.1
thresh= 8.685E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.455E-07
iter # 4 total cpu time : 72.9 secs av.it.: 8.7
thresh= 8.634E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.375E-08
iter # 5 total cpu time : 73.4 secs av.it.: 8.3
thresh= 3.062E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.593E-09
iter # 6 total cpu time : 73.9 secs av.it.: 8.7
thresh= 3.991E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-10
iter # 7 total cpu time : 74.4 secs av.it.: 8.6
thresh= 1.124E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.577E-12
iter # 8 total cpu time : 74.9 secs av.it.: 8.3
thresh= 1.891E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.709E-13
iter # 9 total cpu time : 75.4 secs av.it.: 8.5
thresh= 6.090E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.013E-13
iter # 10 total cpu time : 75.9 secs av.it.: 8.7
thresh= 3.183E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-14
iter # 11 total cpu time : 76.4 secs av.it.: 8.3
thresh= 1.011E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.589E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 76.9 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.665E-05
iter # 2 total cpu time : 77.4 secs av.it.: 9.0
thresh= 5.163E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.313E-05
iter # 3 total cpu time : 78.0 secs av.it.: 8.3
thresh= 5.756E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.079E-07
iter # 4 total cpu time : 78.5 secs av.it.: 8.5
thresh= 7.127E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.154E-08
iter # 5 total cpu time : 79.0 secs av.it.: 8.6
thresh= 1.468E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.692E-09
iter # 6 total cpu time : 79.5 secs av.it.: 8.6
thresh= 4.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.718E-11
iter # 7 total cpu time : 80.0 secs av.it.: 8.5
thresh= 6.098E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.573E-12
iter # 8 total cpu time : 80.5 secs av.it.: 8.7
thresh= 1.254E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.253E-13
iter # 9 total cpu time : 81.0 secs av.it.: 8.3
thresh= 6.521E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.857E-14
iter # 10 total cpu time : 81.5 secs av.it.: 8.9
thresh= 1.363E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-14
iter # 11 total cpu time : 82.0 secs av.it.: 8.7
thresh= 1.061E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.364E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 82.5 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-05
iter # 2 total cpu time : 83.0 secs av.it.: 8.5
thresh= 3.597E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.259E-07
iter # 3 total cpu time : 83.5 secs av.it.: 8.4
thresh= 7.912E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.878E-08
iter # 4 total cpu time : 84.0 secs av.it.: 7.4
thresh= 1.370E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-10
iter # 5 total cpu time : 84.5 secs av.it.: 7.9
thresh= 1.010E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.778E-12
iter # 6 total cpu time : 85.0 secs av.it.: 7.8
thresh= 1.333E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.885E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 85.5 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.450E-06
iter # 2 total cpu time : 86.0 secs av.it.: 8.4
thresh= 1.204E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.509E-08
iter # 3 total cpu time : 86.5 secs av.it.: 8.2
thresh= 3.084E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.554E-09
iter # 4 total cpu time : 87.0 secs av.it.: 8.1
thresh= 8.096E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.545E-11
iter # 5 total cpu time : 87.5 secs av.it.: 8.4
thresh= 3.931E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.986E-13
iter # 6 total cpu time : 88.0 secs av.it.: 8.0
thresh= 5.465E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 12
List of q in the star:
1 0.666666667 0.000000000 0.666666667
2 -0.666666667 0.000000000 -0.666666667
3 0.666666667 -0.666666667 0.000000000
4 0.000000000 -0.666666667 0.666666667
5 0.000000000 -0.666666667 -0.666666667
6 -0.666666667 0.000000000 0.666666667
7 0.666666667 0.666666667 0.000000000
8 -0.666666667 -0.666666667 0.000000000
9 -0.666666667 0.666666667 0.000000000
10 0.666666667 0.000000000 -0.666666667
11 0.000000000 0.666666667 0.666666667
12 0.000000000 0.666666667 -0.666666667
Diagonalizing the dynamical matrix
q = ( 0.666666667 -0.000000000 0.666666667 )
**************************************************************************
freq ( 1) = 9.741591 [THz] = 324.944489 [cm-1]
freq ( 2) = 13.834959 [THz] = 461.484549 [cm-1]
freq ( 3) = 15.856450 [THz] = 528.914244 [cm-1]
freq ( 4) = 20.958784 [THz] = 699.109783 [cm-1]
freq ( 5) = 21.846922 [THz] = 728.734875 [cm-1]
freq ( 6) = 24.618130 [THz] = 821.172417 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = 324.9 [cm-1] --> A''
freq ( 2 - 2) = 461.5 [cm-1] --> A'
freq ( 3 - 3) = 528.9 [cm-1] --> A'
freq ( 4 - 4) = 699.1 [cm-1] --> A'
freq ( 5 - 5) = 728.7 [cm-1] --> A''
freq ( 6 - 6) = 821.2 [cm-1] --> A'
init_run : 0.55s CPU 0.56s WALL ( 3 calls)
electrons : 1.12s CPU 1.22s WALL ( 3 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
potinit : 0.16s CPU 0.16s WALL ( 3 calls)
hinit0 : 0.38s CPU 0.38s WALL ( 3 calls)
Called by electrons:
c_bands : 1.12s CPU 1.22s WALL ( 3 calls)
v_of_rho : 0.01s CPU 0.02s WALL ( 4 calls)
newd : 0.01s CPU 0.01s WALL ( 4 calls)
PAW_pot : 0.20s CPU 0.20s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.37s CPU 0.40s WALL ( 5222 calls)
cegterg : 0.92s CPU 0.97s WALL ( 172 calls)
Called by sum_band:
Called by *egterg:
cdiaghg : 0.10s CPU 0.11s WALL ( 2053 calls)
h_psi : 15.31s CPU 16.16s WALL ( 47074 calls)
s_psi : 0.90s CPU 0.95s WALL ( 96633 calls)
g_psi : 0.01s CPU 0.01s WALL ( 1881 calls)
Called by h_psi:
h_psi:calbec : 0.49s CPU 0.52s WALL ( 47074 calls)
vloc_psi : 14.14s CPU 14.92s WALL ( 47074 calls)
add_vuspsi : 0.45s CPU 0.47s WALL ( 47074 calls)
General routines
calbec : 0.93s CPU 0.99s WALL ( 107751 calls)
fft : 0.13s CPU 0.13s WALL ( 3436 calls)
ffts : 0.02s CPU 0.03s WALL ( 744 calls)
fftw : 13.26s CPU 14.07s WALL ( 415394 calls)
davcio : 0.30s CPU 0.40s WALL ( 25462 calls)
Parallel routines
PHONON : 1m25.61s CPU 1m28.05s WALL
INITIALIZATION:
phq_setup : 0.06s CPU 0.06s WALL ( 4 calls)
phq_init : 0.98s CPU 1.01s WALL ( 4 calls)
phq_init : 0.98s CPU 1.01s WALL ( 4 calls)
set_drhoc : 0.45s CPU 0.45s WALL ( 12 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 4 calls)
init_us_1 : 0.42s CPU 0.42s WALL ( 4 calls)
newd : 0.01s CPU 0.01s WALL ( 4 calls)
dvanqq : 0.07s CPU 0.07s WALL ( 4 calls)
drho : 0.32s CPU 0.33s WALL ( 4 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.34s CPU 0.35s WALL ( 4 calls)
phqscf : 75.69s CPU 77.72s WALL ( 4 calls)
dynmatrix : 0.00s CPU 0.02s WALL ( 4 calls)
phqscf : 75.69s CPU 77.72s WALL ( 4 calls)
solve_linter : 75.53s CPU 77.47s WALL ( 18 calls)
drhodv : 0.09s CPU 0.09s WALL ( 18 calls)
dynmat0 : 0.34s CPU 0.35s WALL ( 4 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 4 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 4 calls)
dynmatcc : 0.31s CPU 0.31s WALL ( 4 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 4 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 4 calls)
phqscf : 75.69s CPU 77.72s WALL ( 4 calls)
solve_linter : 75.53s CPU 77.47s WALL ( 18 calls)
solve_linter : 75.53s CPU 77.47s WALL ( 18 calls)
dvqpsi_us : 0.32s CPU 0.34s WALL ( 612 calls)
ortho : 0.17s CPU 0.18s WALL ( 4686 calls)
cgsolve : 17.30s CPU 18.25s WALL ( 4686 calls)
incdrhoscf : 2.12s CPU 2.31s WALL ( 4686 calls)
addusddens : 0.67s CPU 0.68s WALL ( 162 calls)
vpsifft : 1.57s CPU 1.70s WALL ( 3954 calls)
dv_of_drho : 0.19s CPU 0.20s WALL ( 201 calls)
mix_pot : 0.09s CPU 0.24s WALL ( 150 calls)
psymdvscf : 0.57s CPU 0.57s WALL ( 144 calls)
newdq : 0.73s CPU 0.73s WALL ( 150 calls)
adddvscf : 0.06s CPU 0.06s WALL ( 4074 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 18 calls)
dvqpsi_us : 0.32s CPU 0.34s WALL ( 612 calls)
dvqpsi_us_on : 0.04s CPU 0.05s WALL ( 612 calls)
cgsolve : 17.30s CPU 18.25s WALL ( 4686 calls)
ch_psi : 16.90s CPU 17.82s WALL ( 44849 calls)
ch_psi : 16.90s CPU 17.82s WALL ( 44849 calls)
h_psi : 15.31s CPU 16.16s WALL ( 47074 calls)
last : 1.51s CPU 1.60s WALL ( 44849 calls)
h_psi : 15.31s CPU 16.16s WALL ( 47074 calls)
add_vuspsi : 0.45s CPU 0.47s WALL ( 47074 calls)
incdrhoscf : 2.12s CPU 2.31s WALL ( 4686 calls)
addusdbec : 0.08s CPU 0.09s WALL ( 5250 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 18 calls)
General routines
calbec : 0.93s CPU 0.99s WALL ( 107751 calls)
fft : 0.13s CPU 0.13s WALL ( 3436 calls)
ffts : 0.02s CPU 0.03s WALL ( 744 calls)
fftw : 13.26s CPU 14.07s WALL ( 415394 calls)
davcio : 0.30s CPU 0.40s WALL ( 25462 calls)
write_rec : 0.13s CPU 0.51s WALL ( 168 calls)
PHONON : 1m25.61s CPU 1m28.05s WALL
This run was terminated on: 1:16:12 25Mar2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
TACC: Shutdown complete. Exiting.
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