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Program PHONON v.6.4.1 starts on 18Jul2019 at 11:27:29
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
Reading 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 C.pbe-rrkjus.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= -0.000002
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
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 91 3119 3119 609
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-rrkjus_psl.1.0.0.UPF
MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
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-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 4.30 MB
Check: negative core charge= -0.000002
The potential is recalculated from file :
./_ph0/sic.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.1
total cpu time spent up to now is 0.3 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
-5.8991 9.5160 9.5160 9.5160
k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3179 0.9478 8.4533 8.4533
k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
-4.2994 6.1699 7.5679 7.5679
k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
-0.8573 1.6897 6.3076 6.3076
k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
-0.6219 2.4618 4.5064 4.7964
highest occupied level (ev): 9.5160
Writing output data file 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 0.0000000 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-rrkjus_psl.1.0.0.UPF
MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
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-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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 : 1.11s CPU 1.14s WALL
Electric Fields Calculation
iter # 1 total cpu time : 1.8 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.207E-07
iter # 2 total cpu time : 2.1 secs av.it.: 9.4
thresh= 3.474E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.786E-09
iter # 3 total cpu time : 2.3 secs av.it.: 9.2
thresh= 6.153E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.667E-10
iter # 4 total cpu time : 2.6 secs av.it.: 9.3
thresh= 1.915E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.794E-12
iter # 5 total cpu time : 2.9 secs av.it.: 9.5
thresh= 1.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.258E-14
iter # 6 total cpu time : 3.2 secs av.it.: 9.5
thresh= 1.503E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.904E-16
End of electric fields calculation
Dielectric constant in cartesian axis
( 9.334937516 0.000000000 0.000000000 )
( 0.000000000 9.334937516 -0.000000000 )
( 0.000000000 -0.000000000 9.334937516 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( 2.44272 0.00000 -0.00000 )
Ey ( -0.00000 2.44272 -0.00000 )
Ez ( -0.00000 -0.00000 2.44272 )
atom 2 C
Ex ( -3.44802 -0.00000 -0.00000 )
Ey ( -0.00000 -3.44802 0.00000 )
Ez ( -0.00000 0.00000 -3.44802 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 3.7 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.017E-07
iter # 2 total cpu time : 4.0 secs av.it.: 10.0
thresh= 8.954E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.491E-09
iter # 3 total cpu time : 4.3 secs av.it.: 9.7
thresh= 9.742E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.439E-10
iter # 4 total cpu time : 4.6 secs av.it.: 8.7
thresh= 1.562E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.004E-13
iter # 5 total cpu time : 4.9 secs av.it.: 9.2
thresh= 4.477E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.508E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 5.1 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.636E-08
iter # 2 total cpu time : 5.4 secs av.it.: 9.1
thresh= 2.939E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.066E-09
iter # 3 total cpu time : 5.7 secs av.it.: 8.9
thresh= 8.406E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.919E-11
iter # 4 total cpu time : 6.0 secs av.it.: 9.4
thresh= 5.403E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.809E-13
iter # 5 total cpu time : 6.3 secs av.it.: 9.6
thresh= 9.386E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.414E-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
( 9.334937516 0.000000000 0.000000000 )
( 0.000000000 9.334937516 -0.000000000 )
( 0.000000000 -0.000000000 9.334937516 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Si
Ex ( 2.44272 0.00000 -0.00000 )
Ey ( -0.00000 2.44272 -0.00000 )
Ez ( -0.00000 -0.00000 2.44272 )
atom 2 C
Ex ( -3.44802 -0.00000 -0.00000 )
Ey ( -0.00000 -3.44802 0.00000 )
Ez ( -0.00000 0.00000 -3.44802 )
Effective charges (d P / du) in cartesian axis
atom 1 Si
Px ( 2.44282 0.00000 0.00000 )
Py ( 0.00000 2.44282 0.00000 )
Pz ( 0.00000 0.00000 2.44282 )
atom 2 C
Px ( -3.44786 0.00000 0.00000 )
Py ( 0.00000 -3.44786 -0.00000 )
Pz ( 0.00000 0.00000 -3.44786 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 2.954350 [THz] = 98.546510 [cm-1]
freq ( 2) = 2.954350 [THz] = 98.546510 [cm-1]
freq ( 3) = 2.954350 [THz] = 98.546510 [cm-1]
freq ( 4) = 24.071582 [THz] = 802.941560 [cm-1]
freq ( 5) = 24.071582 [THz] = 802.941560 [cm-1]
freq ( 6) = 24.071582 [THz] = 802.941560 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1 - 3) = 98.5 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 4 - 6) = 802.9 [cm-1] --> T_2 G_15 P_4 I+R
Calculation of q = -0.3333333 0.3333333 -0.3333333
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-rrkjus_psl.1.0.0.UPF
MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
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-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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 > 4.33 MB
Check: negative core charge= -0.000002
The potential is recalculated from file :
./_ph0/sic.q_2/sic.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.5
total cpu time spent up to now is 1.1 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
-5.8991 9.5160 9.5160 9.5160
k =-0.3333 0.3333-0.3333 ( 389 PWs) bands (ev):
-3.8294 3.3222 8.6634 8.6634
k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k =-0.5833 0.5833-0.5833 ( 386 PWs) bands (ev):
-2.8664 1.7157 8.5072 8.5072
k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3179 0.9478 8.4533 8.4533
k = 0.1667-0.1667 0.1667 ( 380 PWs) bands (ev):
-5.3593 7.1380 9.1819 9.1819
k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
-4.2994 6.1699 7.5679 7.5679
k =-0.3333 0.8333-0.3333 ( 388 PWs) bands (ev):
-1.4733 1.8594 4.9996 7.4373
k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 0.4167 0.0833 0.4167 ( 391 PWs) bands (ev):
-3.6902 4.1438 6.4461 8.7708
k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 0.1667 0.3333 0.1667 ( 382 PWs) bands (ev):
-4.8295 5.8839 8.5114 8.8371
k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
-0.8573 1.6897 6.3076 6.3076
k =-0.3333-0.6667-0.3333 ( 385 PWs) bands (ev):
-2.1771 1.7176 6.7274 7.7499
k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
-0.6219 2.4618 4.5064 4.7964
k =-0.8333-0.6667-0.3333 ( 390 PWs) bands (ev):
-2.4336 2.7528 6.0692 7.2918
k = 0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k =-0.0833 0.5833-0.0833 ( 390 PWs) bands (ev):
-3.6628 5.0495 7.0647 7.2580
k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k =-0.0833 0.0833-0.0833 ( 375 PWs) bands (ev):
-5.7631 8.7868 9.4200 9.4200
k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k =-0.5833 0.5833-0.0833 ( 393 PWs) bands (ev):
-1.9785 2.5204 4.7752 7.8365
k =-0.5000-0.5000-0.5000 ( 392 PWs) bands (ev):
-2.3179 0.9478 8.4533 8.4533
k =-0.8333-0.1667-0.8333 ( 392 PWs) bands (ev):
-1.5552 2.6478 5.1478 6.7189
k = 0.5000 0.0000 0.0000 ( 375 PWs) bands (ev):
-4.2994 6.1699 7.5679 7.5679
k = 0.1667 0.3333-0.3333 ( 379 PWs) bands (ev):
-4.3163 4.6206 7.9517 9.0090
k =-0.2500-0.7500-0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.5833-0.4167-1.0833 ( 389 PWs) bands (ev):
-2.7565 3.2354 5.5784 7.9370
k =-0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-1.0833 0.0833-1.0833 ( 391 PWs) bands (ev):
-1.1041 2.0599 5.8248 6.4129
k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-1.0833 0.5833-1.0833 ( 382 PWs) bands (ev):
-4.6939 6.4211 8.0148 8.1355
k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 0.4167 0.0833-1.0833 ( 390 PWs) bands (ev):
-0.8354 2.4034 4.3585 5.5602
k = 0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 0.4167 0.5833 0.4167 ( 389 PWs) bands (ev):
-2.2893 1.1546 7.9122 8.2453
k = 0.0000-0.5000-0.5000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k =-0.3333-0.1667-0.8333 ( 391 PWs) bands (ev):
-1.3496 2.3319 4.7701 6.6064
k =-0.5000 0.0000-0.5000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k =-0.8333 0.3333-0.8333 ( 390 PWs) bands (ev):
-2.8288 3.6907 6.2905 7.1280
highest occupied level (ev): 9.5160
Writing output data file 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-rrkjus_psl.1.0.0.UPF
MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
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-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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 : 7.24s CPU 7.47s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 7.7 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.900E-04
iter # 2 total cpu time : 7.9 secs av.it.: 7.9
thresh= 1.975E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-03
iter # 3 total cpu time : 8.1 secs av.it.: 7.0
thresh= 3.743E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.063E-07
iter # 4 total cpu time : 8.3 secs av.it.: 8.6
thresh= 5.534E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.868E-08
iter # 5 total cpu time : 8.5 secs av.it.: 8.4
thresh= 2.206E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.608E-09
iter # 6 total cpu time : 8.8 secs av.it.: 8.4
thresh= 4.010E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.270E-11
iter # 7 total cpu time : 9.0 secs av.it.: 8.2
thresh= 3.564E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.636E-12
iter # 8 total cpu time : 9.2 secs av.it.: 7.4
thresh= 2.939E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.442E-13
iter # 9 total cpu time : 9.4 secs av.it.: 7.9
thresh= 8.026E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.992E-14
iter # 10 total cpu time : 9.6 secs av.it.: 8.2
thresh= 2.827E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.151E-14
iter # 11 total cpu time : 9.9 secs av.it.: 8.4
thresh= 1.073E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.504E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 10.1 secs av.it.: 6.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.719E-04
iter # 2 total cpu time : 10.3 secs av.it.: 7.8
thresh= 2.953E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.142E-03
iter # 3 total cpu time : 10.5 secs av.it.: 6.8
thresh= 5.606E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.934E-06
iter # 4 total cpu time : 10.7 secs av.it.: 8.6
thresh= 1.391E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.641E-07
iter # 5 total cpu time : 10.9 secs av.it.: 7.8
thresh= 4.051E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.242E-09
iter # 6 total cpu time : 11.2 secs av.it.: 7.8
thresh= 4.735E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.206E-10
iter # 7 total cpu time : 11.4 secs av.it.: 8.1
thresh= 1.098E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.990E-10
iter # 8 total cpu time : 11.6 secs av.it.: 7.2
thresh= 1.411E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.189E-13
iter # 9 total cpu time : 11.8 secs av.it.: 7.8
thresh= 5.647E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.869E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 12.2 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-06
iter # 2 total cpu time : 12.7 secs av.it.: 9.4
thresh= 1.488E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.247E-08
iter # 3 total cpu time : 13.2 secs av.it.: 9.3
thresh= 2.061E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.096E-10
iter # 4 total cpu time : 13.6 secs av.it.: 8.1
thresh= 2.469E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.361E-12
iter # 5 total cpu time : 14.1 secs av.it.: 9.0
thresh= 1.166E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.797E-14
iter # 6 total cpu time : 14.6 secs av.it.: 9.1
thresh= 1.341E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.352E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 14.9 secs av.it.: 5.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.331E-07
iter # 2 total cpu time : 15.4 secs av.it.: 8.9
thresh= 4.828E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.700E-08
iter # 3 total cpu time : 15.8 secs av.it.: 8.7
thresh= 1.304E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.733E-10
iter # 4 total cpu time : 16.3 secs av.it.: 8.9
thresh= 2.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.563E-12
iter # 5 total cpu time : 16.8 secs av.it.: 9.3
thresh= 1.601E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.910E-14
iter # 6 total cpu time : 17.3 secs av.it.: 9.1
thresh= 1.382E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-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) = 7.556269 [THz] = 252.050002 [cm-1]
freq ( 2) = 7.556269 [THz] = 252.050002 [cm-1]
freq ( 3) = 15.271769 [THz] = 509.411365 [cm-1]
freq ( 4) = 23.440432 [THz] = 781.888659 [cm-1]
freq ( 5) = 23.440432 [THz] = 781.888659 [cm-1]
freq ( 6) = 27.020438 [THz] = 901.304808 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 252.1 [cm-1] --> E L_3
freq ( 3 - 3) = 509.4 [cm-1] --> A_1 L_1
freq ( 4 - 5) = 781.9 [cm-1] --> E L_3
freq ( 6 - 6) = 901.3 [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-rrkjus_psl.1.0.0.UPF
MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
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-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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 > 4.33 MB
Check: negative core charge= -0.000002
The potential is recalculated from file :
./_ph0/sic.q_3/sic.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.5
total cpu time spent up to now is 2.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
-5.8991 9.5160 9.5160 9.5160
k = 0.0000 0.6667 0.0000 ( 387 PWs) bands (ev):
-3.1193 4.4527 6.8890 6.8890
k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k =-0.2500 0.9167-0.2500 ( 388 PWs) bands (ev):
-1.0090 2.2150 4.1817 6.9347
k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3179 0.9478 8.4533 8.4533
k = 0.5000 0.1667 0.5000 ( 389 PWs) bands (ev):
-2.7551 2.5653 6.2971 8.3534
k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
-4.2994 6.1699 7.5679 7.5679
k = 0.0000 1.1667 0.0000 ( 392 PWs) bands (ev):
-1.7559 2.7223 6.4558 6.4558
k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 0.7500 0.4167 0.7500 ( 389 PWs) bands (ev):
-3.0626 3.0481 7.1869 7.6683
k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 0.5000 0.6667 0.5000 ( 390 PWs) bands (ev):
-2.4863 1.4241 7.7774 8.4192
k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
-0.8573 1.6897 6.3076 6.3076
k = 0.0000-0.3333 0.0000 ( 371 PWs) bands (ev):
-5.1789 7.7228 8.3985 8.3985
k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
-0.6219 2.4618 4.5064 4.7964
k =-0.5000-0.3333 0.0000 ( 384 PWs) bands (ev):
-3.6421 4.5000 6.1259 8.4085
k = 0.2500-0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k = 0.2500 0.4167-0.2500 ( 384 PWs) bands (ev):
-4.0247 4.0010 8.2887 8.4956
k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k = 0.2500 0.4167 0.2500 ( 384 PWs) bands (ev):
-4.0247 4.0010 8.2887 8.4956
k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k =-0.2500 0.9167 0.2500 ( 388 PWs) bands (ev):
-1.0090 2.2150 4.1817 6.9347
k =-0.5000 0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3179 0.9478 8.4533 8.4533
k =-0.5000 1.1667 0.5000 ( 389 PWs) bands (ev):
-2.7551 2.5653 6.2971 8.3534
k = 0.0000 0.0000-0.5000 ( 375 PWs) bands (ev):
-4.2994 6.1699 7.5679 7.5679
k = 0.0000 0.6667-0.5000 ( 394 PWs) bands (ev):
-1.9090 2.8768 4.4373 7.3804
k = 0.0000-0.5000 0.0000 ( 375 PWs) bands (ev):
-4.2994 6.1699 7.5679 7.5679
k = 0.0000 0.1667 0.0000 ( 383 PWs) bands (ev):
-5.7178 8.9736 9.1727 9.1727
k = 0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 0.7500-0.0833 0.2500 ( 393 PWs) bands (ev):
-2.1240 3.1878 5.5709 6.5811
k =-0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.7500 0.9167 0.7500 ( 383 PWs) bands (ev):
-5.0488 6.4842 8.2756 9.3011
k = 0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 0.7500 1.4167-0.2500 ( 387 PWs) bands (ev):
-1.7072 1.7585 5.7436 7.2628
k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.7500 0.9167-0.7500 ( 383 PWs) bands (ev):
-5.0488 6.4842 8.2756 9.3011
k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 0.7500 0.4167-0.7500 ( 389 PWs) bands (ev):
-3.0626 3.0481 7.1869 7.6683
k =-0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.7500 1.4167-0.2500 ( 387 PWs) bands (ev):
-1.7072 1.7585 5.7436 7.2628
k =-0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.7500-0.0833 0.2500 ( 393 PWs) bands (ev):
-2.1240 3.1878 5.5709 6.5811
k = 0.5000-0.5000 0.0000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 0.5000 0.1667 0.0000 ( 383 PWs) bands (ev):
-4.1324 5.5380 7.1019 7.9755
k =-0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k =-0.5000 0.6667 0.5000 ( 390 PWs) bands (ev):
-2.4863 1.4241 7.7774 8.4192
k = 0.5000 0.5000 0.0000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 0.5000 1.1667 0.0000 ( 391 PWs) bands (ev):
-1.0117 2.5308 4.1663 5.9146
k = 0.0000 0.0000 1.0000 ( 388 PWs) bands (ev):
-0.8573 1.6897 6.3076 6.3076
k = 0.0000 0.6667 1.0000 ( 388 PWs) bands (ev):
-0.6853 2.1972 4.9874 5.1038
k = 0.0000 0.5000 1.0000 ( 396 PWs) bands (ev):
-0.6219 2.4618 4.5064 4.7964
k = 0.0000 1.1667 1.0000 ( 384 PWs) bands (ev):
-0.8025 1.8318 5.8336 5.8587
highest occupied level (ev): 9.5160
Writing output data file 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-rrkjus_psl.1.0.0.UPF
MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
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-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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 : 18.10s CPU 18.58s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 18.8 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.958E-04
iter # 2 total cpu time : 19.1 secs av.it.: 8.1
thresh= 2.227E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.409E-03
iter # 3 total cpu time : 19.4 secs av.it.: 7.0
thresh= 3.754E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-06
iter # 4 total cpu time : 19.7 secs av.it.: 8.4
thresh= 1.496E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.400E-07
iter # 5 total cpu time : 19.9 secs av.it.: 7.7
thresh= 3.742E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.302E-10
iter # 6 total cpu time : 20.2 secs av.it.: 7.6
thresh= 2.510E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.724E-12
iter # 7 total cpu time : 20.5 secs av.it.: 8.2
thresh= 1.930E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-12
iter # 8 total cpu time : 20.8 secs av.it.: 7.3
thresh= 1.364E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.243E-13
iter # 9 total cpu time : 21.0 secs av.it.: 7.7
thresh= 4.736E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.760E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
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 = 2.133E-04
iter # 2 total cpu time : 21.6 secs av.it.: 8.1
thresh= 1.460E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.674E-04
iter # 3 total cpu time : 21.8 secs av.it.: 7.2
thresh= 2.583E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.356E-07
iter # 4 total cpu time : 22.1 secs av.it.: 8.0
thresh= 3.682E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.603E-08
iter # 5 total cpu time : 22.4 secs av.it.: 8.5
thresh= 1.266E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.445E-09
iter # 6 total cpu time : 22.7 secs av.it.: 8.1
thresh= 4.944E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.078E-11
iter # 7 total cpu time : 23.0 secs av.it.: 8.1
thresh= 3.283E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.662E-13
iter # 8 total cpu time : 23.3 secs av.it.: 8.4
thresh= 6.052E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.275E-13
iter # 9 total cpu time : 23.5 secs av.it.: 7.4
thresh= 7.921E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.902E-14
iter # 10 total cpu time : 23.8 secs av.it.: 8.0
thresh= 1.704E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.196E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 24.0 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.748E-06
iter # 2 total cpu time : 24.3 secs av.it.: 8.2
thresh= 1.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.189E-07
iter # 3 total cpu time : 24.6 secs av.it.: 8.0
thresh= 3.448E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.253E-09
iter # 4 total cpu time : 24.9 secs av.it.: 7.9
thresh= 9.084E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.497E-11
iter # 5 total cpu time : 25.2 secs av.it.: 8.2
thresh= 3.869E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-13
iter # 6 total cpu time : 25.5 secs av.it.: 8.0
thresh= 4.831E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.296E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 25.7 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.488E-05
iter # 2 total cpu time : 26.0 secs av.it.: 8.4
thresh= 3.858E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.991E-07
iter # 3 total cpu time : 26.3 secs av.it.: 8.2
thresh= 8.939E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-09
iter # 4 total cpu time : 26.6 secs av.it.: 7.7
thresh= 5.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.253E-11
iter # 5 total cpu time : 26.8 secs av.it.: 8.0
thresh= 5.704E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.506E-14
iter # 6 total cpu time : 27.1 secs av.it.: 7.9
thresh= 2.551E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.400E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 27.4 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.488E-05
iter # 2 total cpu time : 27.7 secs av.it.: 8.4
thresh= 3.858E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.993E-07
iter # 3 total cpu time : 28.0 secs av.it.: 8.2
thresh= 8.940E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.166E-09
iter # 4 total cpu time : 28.2 secs av.it.: 7.7
thresh= 5.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.255E-11
iter # 5 total cpu time : 28.5 secs av.it.: 8.0
thresh= 5.705E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.499E-14
iter # 6 total cpu time : 28.8 secs av.it.: 8.0
thresh= 2.549E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.404E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 29.0 secs av.it.: 5.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.748E-06
iter # 2 total cpu time : 29.3 secs av.it.: 8.2
thresh= 1.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.191E-07
iter # 3 total cpu time : 29.6 secs av.it.: 8.0
thresh= 3.451E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.260E-09
iter # 4 total cpu time : 29.9 secs av.it.: 7.9
thresh= 9.088E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.500E-11
iter # 5 total cpu time : 30.2 secs av.it.: 8.2
thresh= 3.873E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.339E-13
iter # 6 total cpu time : 30.4 secs av.it.: 8.1
thresh= 4.836E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.279E-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) = 10.173595 [THz] = 339.354585 [cm-1]
freq ( 2) = 10.173595 [THz] = 339.354585 [cm-1]
freq ( 3) = 15.387069 [THz] = 513.257366 [cm-1]
freq ( 4) = 23.364684 [THz] = 779.361970 [cm-1]
freq ( 5) = 23.364684 [THz] = 779.361970 [cm-1]
freq ( 6) = 27.005967 [THz] = 900.822111 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1 - 1) = 339.4 [cm-1] --> B_1 D_3 S_3
freq ( 2 - 2) = 339.4 [cm-1] --> B_2 D_4 S_4
freq ( 3 - 3) = 513.3 [cm-1] --> A_1 D_1 S_1
freq ( 4 - 4) = 779.4 [cm-1] --> B_1 D_3 S_3
freq ( 5 - 5) = 779.4 [cm-1] --> B_2 D_4 S_4
freq ( 6 - 6) = 900.8 [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-rrkjus_psl.1.0.0.UPF
MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
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-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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 > 4.34 MB
Check: negative core charge= -0.000002
The potential is recalculated from file :
./_ph0/sic.q_4/sic.save/charge-density
Starting wfcs are 8 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.5
total cpu time spent up to now is 3.3 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
-5.8991 9.5160 9.5160 9.5160
k = 0.6667-0.0000 0.6667 ( 389 PWs) bands (ev):
-1.2467 2.4493 3.8572 7.3262
k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k = 0.4167 0.2500 0.4167 ( 384 PWs) bands (ev):
-3.3958 2.8284 7.7865 8.6901
k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3179 0.9478 8.4533 8.4533
k = 1.1667-0.5000 1.1667 ( 383 PWs) bands (ev):
-3.9692 4.7278 7.7066 7.7595
k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
-4.2994 6.1699 7.5679 7.5679
k = 0.6667 0.5000 0.6667 ( 383 PWs) bands (ev):
-3.0707 2.2918 8.1653 8.1976
k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 1.4167-0.2500 1.4167 ( 389 PWs) bands (ev):
-1.9945 1.4758 6.4126 7.9904
k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 1.1667-0.0000 1.1667 ( 385 PWs) bands (ev):
-0.7869 1.9595 4.7411 6.5781
k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
-0.8573 1.6897 6.3076 6.3076
k = 0.6667-1.0000 0.6667 ( 385 PWs) bands (ev):
-4.4827 5.6014 7.0635 9.1335
k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
-0.6219 2.4618 4.5064 4.7964
k = 0.1667-1.0000 0.6667 ( 395 PWs) bands (ev):
-1.3525 2.6975 4.9829 5.7706
k = 0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k = 0.9167 0.2500 0.9167 ( 388 PWs) bands (ev):
-2.3784 3.5090 6.2420 6.7029
k = 0.2500-0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k = 0.9167-0.2500 0.4167 ( 391 PWs) bands (ev):
-1.2379 2.2566 4.2835 6.8993
k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k = 0.9167-0.2500 0.9167 ( 388 PWs) bands (ev):
-2.3784 3.5090 6.2420 6.7029
k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k = 0.4167 0.2500 0.9167 ( 391 PWs) bands (ev):
-1.2379 2.2566 4.2835 6.8993
k =-0.2500-0.2500-0.2500 ( 380 PWs) bands (ev):
-4.7019 5.2106 8.9035 8.9035
k = 0.4167-0.2500 0.4167 ( 384 PWs) bands (ev):
-3.3958 2.8284 7.7865 8.6901
k =-0.5000-0.5000-0.5000 ( 392 PWs) bands (ev):
-2.3179 0.9478 8.4533 8.4533
k = 0.1667-0.5000 0.1667 ( 383 PWs) bands (ev):
-3.9692 4.7278 7.7066 7.7595
k =-0.5000 0.5000 0.5000 ( 392 PWs) bands (ev):
-2.3179 0.9478 8.4533 8.4533
k = 0.1667 0.5000 1.1667 ( 386 PWs) bands (ev):
-1.2290 2.1117 4.7818 6.3738
k = 0.0000 0.0000-0.5000 ( 375 PWs) bands (ev):
-4.2994 6.1699 7.5679 7.5679
k = 0.6667-0.0000 0.1667 ( 389 PWs) bands (ev):
-2.9700 4.1912 6.3951 6.8980
k = 0.5000 0.0000 0.0000 ( 375 PWs) bands (ev):
-4.2994 6.1699 7.5679 7.5679
k = 1.1667-0.0000 0.6667 ( 386 PWs) bands (ev):
-0.8116 2.2651 4.0249 6.4041
k = 0.0000-0.5000 0.0000 ( 375 PWs) bands (ev):
-4.2994 6.1699 7.5679 7.5679
k = 0.6667-0.5000 0.6667 ( 383 PWs) bands (ev):
-3.0707 2.2918 8.1653 8.1976
k =-0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.0833-0.2500-0.0833 ( 373 PWs) bands (ev):
-5.4031 7.6906 8.8314 9.0843
k = 0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 1.4167-0.7500 0.9167 ( 381 PWs) bands (ev):
-4.3531 5.2761 7.3789 8.7318
k =-0.2500-0.7500-0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 0.4167-0.7500-0.0833 ( 390 PWs) bands (ev):
-1.6847 2.6389 4.8875 6.5762
k =-0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.0833 0.2500 1.4167 ( 389 PWs) bands (ev):
-3.3496 4.1963 6.4721 7.6033
k = 0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 1.4167 0.7500 0.4167 ( 386 PWs) bands (ev):
-2.5494 2.0089 6.9811 8.0454
k =-0.7500 0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.0833 0.7500 0.9167 ( 388 PWs) bands (ev):
-0.9775 2.2261 4.9092 6.1138
k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.0833 0.2500-0.0833 ( 373 PWs) bands (ev):
-5.4031 7.6906 8.8314 9.0843
k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 1.4167-0.2500-0.0833 ( 389 PWs) bands (ev):
-3.3496 4.1963 6.4721 7.6033
k = 0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 1.4167 0.2500 1.4167 ( 389 PWs) bands (ev):
-1.9945 1.4758 6.4126 7.9904
k =-0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.0833 0.7500 0.4167 ( 390 PWs) bands (ev):
-1.6847 2.6389 4.8875 6.5762
k =-0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k =-0.0833-0.7500 0.9167 ( 388 PWs) bands (ev):
-0.9775 2.2261 4.9092 6.1138
k = 0.7500 0.7500 0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 1.4167 0.7500 0.9167 ( 381 PWs) bands (ev):
-4.3531 5.2761 7.3789 8.7318
k = 0.7500-0.7500-0.2500 ( 390 PWs) bands (ev):
-1.9365 2.4313 5.5403 7.1904
k = 1.4167-0.7500 0.4167 ( 386 PWs) bands (ev):
-2.5494 2.0089 6.9811 8.0454
k =-0.5000 0.0000-0.5000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 0.1667-0.0000 0.1667 ( 379 PWs) bands (ev):
-5.5378 8.0431 8.8012 9.4665
k = 0.5000-0.5000 0.0000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 1.1667-0.5000 0.6667 ( 387 PWs) bands (ev):
-3.4928 3.5397 7.0926 8.3640
k = 0.0000-0.5000-0.5000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 0.6667-0.5000 0.1667 ( 387 PWs) bands (ev):
-1.8970 2.0154 5.5387 7.5105
k =-0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 0.1667-0.0000 1.1667 ( 392 PWs) bands (ev):
-1.6451 2.7366 5.9549 6.1427
k = 0.5000 0.5000 0.0000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 1.1667 0.5000 0.6667 ( 387 PWs) bands (ev):
-3.4928 3.5397 7.0926 8.3640
k =-0.5000 0.5000 0.0000 ( 399 PWs) bands (ev):
-2.8677 3.5594 5.1536 8.3214
k = 0.1667 0.5000 0.6667 ( 387 PWs) bands (ev):
-1.8970 2.0154 5.5387 7.5105
k = 0.0000 0.0000 1.0000 ( 388 PWs) bands (ev):
-0.8573 1.6897 6.3076 6.3076
k = 0.6667-0.0000 1.6667 ( 397 PWs) bands (ev):
-2.5418 3.5483 5.3918 7.0786
k = 0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
-0.6219 2.4618 4.5064 4.7964
k = 1.1667-1.0000 0.6667 ( 381 PWs) bands (ev):
-5.0031 6.8081 7.9756 8.9862
k = 0.0000 0.5000 1.0000 ( 396 PWs) bands (ev):
-0.6219 2.4618 4.5064 4.7964
k = 0.6667 0.5000 1.6667 ( 390 PWs) bands (ev):
-2.0186 1.2741 6.9607 7.9155
highest occupied level (ev): 9.5160
Writing output data file 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-rrkjus_psl.1.0.0.UPF
MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
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-rrkjus.UPF
MD5 check sum: c9ac5a99bc85b198593446162950cd17
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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 : 31.40s CPU 32.20s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 32.5 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.676E-05
iter # 2 total cpu time : 33.0 secs av.it.: 8.8
thresh= 5.173E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-05
iter # 3 total cpu time : 33.4 secs av.it.: 8.1
thresh= 5.610E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.155E-07
iter # 4 total cpu time : 33.9 secs av.it.: 8.3
thresh= 7.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.872E-08
iter # 5 total cpu time : 34.3 secs av.it.: 8.5
thresh= 1.368E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-09
iter # 6 total cpu time : 34.8 secs av.it.: 8.3
thresh= 4.038E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.315E-11
iter # 7 total cpu time : 35.2 secs av.it.: 8.4
thresh= 4.811E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.923E-13
iter # 8 total cpu time : 35.6 secs av.it.: 8.6
thresh= 6.264E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-13
iter # 9 total cpu time : 36.1 secs av.it.: 8.3
thresh= 3.195E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.604E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 36.5 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.484E-05
iter # 2 total cpu time : 36.9 secs av.it.: 8.7
thresh= 8.052E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.651E-05
iter # 3 total cpu time : 37.3 secs av.it.: 8.3
thresh= 5.149E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.687E-07
iter # 4 total cpu time : 37.8 secs av.it.: 8.1
thresh= 9.320E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.046E-08
iter # 5 total cpu time : 38.2 secs av.it.: 8.2
thresh= 1.023E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.887E-10
iter # 6 total cpu time : 38.7 secs av.it.: 8.4
thresh= 2.808E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.265E-11
iter # 7 total cpu time : 39.1 secs av.it.: 8.5
thresh= 9.091E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.375E-12
iter # 8 total cpu time : 39.5 secs av.it.: 8.3
thresh= 1.837E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.001E-13
iter # 9 total cpu time : 40.0 secs av.it.: 8.4
thresh= 3.163E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.811E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 40.4 secs av.it.: 6.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-04
iter # 2 total cpu time : 40.8 secs av.it.: 8.7
thresh= 1.011E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.416E-05
iter # 3 total cpu time : 41.2 secs av.it.: 7.9
thresh= 8.612E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.789E-07
iter # 4 total cpu time : 41.7 secs av.it.: 8.2
thresh= 8.239E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.060E-08
iter # 5 total cpu time : 42.1 secs av.it.: 8.3
thresh= 1.749E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.438E-10
iter # 6 total cpu time : 42.6 secs av.it.: 8.5
thresh= 2.332E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.690E-11
iter # 7 total cpu time : 43.0 secs av.it.: 8.4
thresh= 7.543E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.302E-13
iter # 8 total cpu time : 43.4 secs av.it.: 8.6
thresh= 9.112E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.211E-14
iter # 9 total cpu time : 43.9 secs av.it.: 8.6
thresh= 1.101E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.520E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 44.2 secs av.it.: 5.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.683E-05
iter # 2 total cpu time : 44.7 secs av.it.: 8.8
thresh= 5.180E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.220E-05
iter # 3 total cpu time : 45.1 secs av.it.: 8.1
thresh= 5.675E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.967E-07
iter # 4 total cpu time : 45.6 secs av.it.: 8.2
thresh= 7.047E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.882E-08
iter # 5 total cpu time : 46.0 secs av.it.: 8.4
thresh= 1.372E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.568E-09
iter # 6 total cpu time : 46.5 secs av.it.: 8.3
thresh= 3.960E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.520E-11
iter # 7 total cpu time : 46.9 secs av.it.: 8.4
thresh= 5.020E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.994E-13
iter # 8 total cpu time : 47.3 secs av.it.: 8.6
thresh= 6.320E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-13
iter # 9 total cpu time : 47.8 secs av.it.: 8.3
thresh= 3.170E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.683E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 48.1 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-05
iter # 2 total cpu time : 48.6 secs av.it.: 8.4
thresh= 3.597E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.602E-07
iter # 3 total cpu time : 49.0 secs av.it.: 8.3
thresh= 7.485E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.999E-09
iter # 4 total cpu time : 49.4 secs av.it.: 7.6
thresh= 5.476E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.994E-11
iter # 5 total cpu time : 49.8 secs av.it.: 7.8
thresh= 5.472E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.997E-14
iter # 6 total cpu time : 50.3 secs av.it.: 7.8
thresh= 2.449E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.950E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 50.6 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.446E-06
iter # 2 total cpu time : 51.0 secs av.it.: 8.2
thresh= 1.203E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.576E-08
iter # 3 total cpu time : 51.5 secs av.it.: 7.9
thresh= 3.094E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.604E-09
iter # 4 total cpu time : 51.9 secs av.it.: 7.9
thresh= 8.126E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.338E-11
iter # 5 total cpu time : 52.3 secs av.it.: 8.3
thresh= 3.658E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.161E-13
iter # 6 total cpu time : 52.7 secs av.it.: 8.0
thresh= 4.648E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.455E-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) = 10.514983 [THz] = 350.742078 [cm-1]
freq ( 2) = 14.116725 [THz] = 470.883262 [cm-1]
freq ( 3) = 15.931092 [THz] = 531.404023 [cm-1]
freq ( 4) = 22.952227 [THz] = 765.603887 [cm-1]
freq ( 5) = 23.123944 [THz] = 771.331736 [cm-1]
freq ( 6) = 26.235898 [THz] = 875.135371 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = 350.7 [cm-1] --> A''
freq ( 2 - 2) = 470.9 [cm-1] --> A'
freq ( 3 - 3) = 531.4 [cm-1] --> A'
freq ( 4 - 4) = 765.6 [cm-1] --> A''
freq ( 5 - 5) = 771.3 [cm-1] --> A'
freq ( 6 - 6) = 875.1 [cm-1] --> A'
init_run : 0.82s CPU 0.82s WALL ( 4 calls)
electrons : 2.41s CPU 2.47s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 4 calls)
potinit : 0.03s CPU 0.03s WALL ( 4 calls)
hinit0 : 0.78s CPU 0.78s WALL ( 4 calls)
Called by electrons:
c_bands : 2.41s CPU 2.47s WALL ( 4 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 5 calls)
newd : 0.01s CPU 0.01s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.34s CPU 0.35s WALL ( 4902 calls)
cegterg : 2.04s CPU 2.09s WALL ( 180 calls)
Called by sum_band:
Called by *egterg:
h_psi : 34.36s CPU 35.16s WALL ( 43885 calls)
s_psi : 1.19s CPU 1.22s WALL ( 89691 calls)
g_psi : 0.01s CPU 0.01s WALL ( 2069 calls)
cdiaghg : 0.07s CPU 0.07s WALL ( 2249 calls)
Called by h_psi:
h_psi:pot : 34.26s CPU 35.06s WALL ( 43885 calls)
h_psi:calbec : 0.94s CPU 0.96s WALL ( 43885 calls)
vloc_psi : 32.58s CPU 33.34s WALL ( 43885 calls)
add_vuspsi : 0.63s CPU 0.65s WALL ( 43885 calls)
General routines
calbec : 1.67s CPU 1.72s WALL ( 100449 calls)
fft : 0.48s CPU 0.50s WALL ( 3238 calls)
ffts : 0.11s CPU 0.11s WALL ( 744 calls)
fftw : 36.56s CPU 37.44s WALL ( 382384 calls)
davcio : 0.19s CPU 0.22s WALL ( 23579 calls)
Parallel routines
PHONON : 51.46s CPU 52.76s WALL
INITIALIZATION:
phq_setup : 0.09s CPU 0.09s WALL ( 4 calls)
phq_init : 1.28s CPU 1.30s WALL ( 4 calls)
phq_init : 1.28s CPU 1.30s WALL ( 4 calls)
set_drhoc : 0.44s CPU 0.44s WALL ( 12 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 5 calls)
init_us_1 : 0.82s CPU 0.82s WALL ( 5 calls)
newd : 0.01s CPU 0.01s WALL ( 5 calls)
dvanqq : 0.07s CPU 0.07s WALL ( 4 calls)
drho : 0.44s CPU 0.46s WALL ( 4 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.39s CPU 0.40s WALL ( 4 calls)
phqscf : 44.05s CPU 45.18s WALL ( 4 calls)
dynmatrix : 0.01s CPU 0.01s WALL ( 4 calls)
phqscf : 44.05s CPU 45.18s WALL ( 4 calls)
solve_linter : 43.86s CPU 44.98s WALL ( 18 calls)
drhodv : 0.11s CPU 0.12s WALL ( 18 calls)
dynmat0 : 0.39s CPU 0.40s WALL ( 4 calls)
dynmat_us : 0.06s CPU 0.06s WALL ( 4 calls)
d2ionq : 0.01s CPU 0.01s WALL ( 4 calls)
dynmatcc : 0.32s CPU 0.32s WALL ( 4 calls)
dynmat_us : 0.06s CPU 0.06s WALL ( 4 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 4 calls)
phqscf : 44.05s CPU 45.18s WALL ( 4 calls)
solve_linter : 43.86s CPU 44.98s WALL ( 18 calls)
solve_linter : 43.86s CPU 44.98s WALL ( 18 calls)
dvqpsi_us : 0.69s CPU 0.70s WALL ( 612 calls)
ortho : 0.19s CPU 0.20s WALL ( 4326 calls)
cgsolve : 35.14s CPU 35.95s WALL ( 4326 calls)
incdrhoscf : 3.91s CPU 4.00s WALL ( 4326 calls)
addusddens : 0.57s CPU 0.58s WALL ( 151 calls)
vpsifft : 3.16s CPU 3.25s WALL ( 3594 calls)
dv_of_drho : 0.43s CPU 0.44s WALL ( 186 calls)
mix_pot : 0.09s CPU 0.10s WALL ( 139 calls)
psymdvscf : 0.42s CPU 0.43s WALL ( 133 calls)
newdq : 0.54s CPU 0.59s WALL ( 139 calls)
adddvscf : 0.05s CPU 0.05s WALL ( 3714 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 18 calls)
dvqpsi_us : 0.69s CPU 0.70s WALL ( 612 calls)
dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 612 calls)
cgsolve : 35.14s CPU 35.95s WALL ( 4326 calls)
ch_psi : 34.83s CPU 35.63s WALL ( 41456 calls)
ch_psi : 34.83s CPU 35.63s WALL ( 41456 calls)
h_psi : 34.36s CPU 35.16s WALL ( 43885 calls)
last : 1.76s CPU 1.81s WALL ( 41456 calls)
h_psi : 34.36s CPU 35.16s WALL ( 43885 calls)
add_vuspsi : 0.63s CPU 0.65s WALL ( 43885 calls)
incdrhoscf : 3.91s CPU 4.00s WALL ( 4326 calls)
addusdbec : 0.09s CPU 0.09s WALL ( 4890 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 18 calls)
General routines
calbec : 1.67s CPU 1.72s WALL ( 100449 calls)
fft : 0.48s CPU 0.50s WALL ( 3238 calls)
ffts : 0.11s CPU 0.11s WALL ( 744 calls)
fftw : 36.56s CPU 37.44s WALL ( 382384 calls)
davcio : 0.19s CPU 0.22s WALL ( 23579 calls)
write_rec : 0.12s CPU 0.13s WALL ( 157 calls)
PHONON : 51.46s CPU 52.76s WALL
This run was terminated on: 11:28:22 18Jul2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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