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Program PHONON v.7.3 starts on 2Feb2024 at 12:37: 2
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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
1561 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Reading xml data from directory:
./pwscf.save/
T 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 61 1459 1459 331
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions in ./
Number and degeneracy of irreps per q-point
N xq(1) xq(2) xq(3) N irreps
1 0.000000000 0.000000000 0.000000000 2
3 3
Saving dvscf to file. Distribute only q points, not irreducible representations.
Calculation of q = 0.0000000 0.0000000 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 163 163 61 1459 1459 331
Using Slab Decomposition
Title:
gaas
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 10.200000 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.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 8 Gaussian smearing, width (Ry)= 0.0100
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: 1459 G-vectors FFT dimensions: ( 16, 16, 16)
Estimated max dynamical RAM per process > 0.80 MB
---------------------------------2CHEM----------------------------------
You are performing a constrained density-functional perturbation theory
employing two chemical potentials, one for electrons and one for holes.
Please refer to:
Giovanni Marini, Matteo Calandra
Lattice dynamics of photoexcited insulators
constrained density-functional perturbation theory
Phys. Rev. B 104, 144103 (2021)
doi:10.1103/PhysRevB.104.144103
The conduction manifold is constituted by 4 bands
0.1000 electrons are placed in the conduction manifold
---------------------------------2CHEM----------------------------------
The potential is recalculated from file :
./_ph0/pwscf.save/charge-density
Starting wfcs are 8 atomic wfcs
T
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.6
total cpu time spent up to now is 0.1 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
-5.7293 6.2516 6.2516 6.2516 8.8523 8.8523 8.8523 9.8160
k =-0.2500 0.2500-0.2500 ( 180 PWs) bands (ev):
-4.9333 2.3122 5.4596 5.4596 8.3251 9.8273 9.8273 13.1947
k = 0.5000-0.5000 0.5000 ( 180 PWs) bands (ev):
-3.3310 -0.8110 5.0036 5.0036 7.8668 9.6619 9.6619 13.8782
k = 0.0000 0.5000 0.0000 ( 178 PWs) bands (ev):
-4.6505 2.8153 4.2919 4.2919 7.3821 9.4208 12.1180 12.1180
k = 0.7500-0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9863 -0.1344 2.6240 3.9689 7.7693 10.7439 12.0637 12.3033
k = 0.5000 0.0000 0.5000 ( 192 PWs) bands (ev):
-3.6812 0.7696 2.3882 4.8699 8.7275 11.1176 11.4159 12.4231
k = 0.0000-1.0000 0.0000 ( 190 PWs) bands (ev):
-1.5560 -1.5560 3.3038 3.3038 6.9362 6.9362 16.4289 16.4289
k =-0.5000-1.0000 0.0000 ( 200 PWs) bands (ev):
-1.3945 -1.3945 2.2657 2.2657 10.5471 10.5471 11.3062 11.3062
the Fermi energy is 5.6752 ev
the conduction Fermi energy is 6.9442 ev
Writing config to output data dir ./_ph0/pwscf.save/ :
XML data file
gaas
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 12.0000 Ry
charge density cut-off = 48.0000 Ry
convergence threshold = 1.0E-16
beta = 0.2000
number of iterations used = 4
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Si 28.0860 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0860 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
number of k points= 8 Gaussian smearing, width (Ry)= 0.0100
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
PseudoPot. # 1 for Si read from file:
../../pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, O_h (m-3m) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes - To be done
Representation 2 3 modes - To be done
Alpha used in Ewald sum = 0.5000
PHONON : 0.11s CPU 0.12s WALL
Representation # 1 modes # 1 2 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -8.6736E-19 -7.9827E-49
Pert. # 2: Fermi energy shift (Ry) = 1.2288E-18 0.0000E+00
Pert. # 3: Fermi energy shift (Ry) = -3.0719E-18 7.1274E-49
Pert. # 1: Fermi energy shift valence (Ry) = -9.3964E-19 -4.5615E-48
Pert. # 2: Fermi energy shift valence (Ry) = 6.1438E-19 9.1230E-49
Pert. # 3: Fermi energy shift valence (Ry) = -1.2288E-18 4.4190E-49
Pert. # 1: Fermi energy shift conduction (Ry) = -2.6470E-23 6.4146E-50
Pert. # 2: Fermi energy shift conduction (Ry) = -1.7647E-23 -1.0869E-49
Pert. # 3: Fermi energy shift conduction (Ry) = 3.4190E-23 4.9892E-50
iter # 1 total cpu time : 0.2 secs av.it.: 3.9
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 5.161E-07
Pert. # 1: Fermi energy shift (Ry) = -1.4456E-18 -8.2107E-48
Pert. # 2: Fermi energy shift (Ry) = 3.9754E-19 -2.9650E-48
Pert. # 3: Fermi energy shift (Ry) = 3.9754E-19 -2.9650E-48
Pert. # 1: Fermi energy shift valence (Ry) = -1.2288E-18 -8.2107E-48
Pert. # 2: Fermi energy shift valence (Ry) = 4.6982E-19 -2.9650E-48
Pert. # 3: Fermi energy shift valence (Ry) = -6.1438E-19 -2.9650E-48
Pert. # 1: Fermi energy shift conduction (Ry) = -2.1541E-27 8.5528E-50
Pert. # 2: Fermi energy shift conduction (Ry) = 3.3389E-26 2.8509E-50
Pert. # 3: Fermi energy shift conduction (Ry) = 5.1699E-26 -1.7818E-50
iter # 2 total cpu time : 0.2 secs av.it.: 5.9
thresh= 7.184E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.232E-07
Pert. # 1: Fermi energy shift (Ry) = 3.9754E-19 3.2697E-45
Pert. # 2: Fermi energy shift (Ry) = 1.2107E-18 -4.0871E-45
Pert. # 3: Fermi energy shift (Ry) = -4.8789E-19 2.3355E-46
Pert. # 1: Fermi energy shift valence (Ry) = -5.7824E-19 3.2697E-45
Pert. # 2: Fermi energy shift valence (Ry) = -5.6017E-19 -4.0871E-45
Pert. # 3: Fermi energy shift valence (Ry) = 3.7947E-19 2.3355E-46
Pert. # 1: Fermi energy shift conduction (Ry) = -9.6935E-27 8.5528E-50
Pert. # 2: Fermi energy shift conduction (Ry) = 9.6935E-27 -5.7019E-50
Pert. # 3: Fermi energy shift conduction (Ry) = 5.3853E-28 8.6419E-50
iter # 3 total cpu time : 0.2 secs av.it.: 7.0
thresh= 4.724E-05 alpha_mix = 0.200 |ddv_scf|^2 = 2.850E-10
Pert. # 1: Fermi energy shift (Ry) = -4.6982E-19 -1.6741E-42
Pert. # 2: Fermi energy shift (Ry) = 6.1438E-19 2.0926E-42
Pert. # 3: Fermi energy shift (Ry) = -2.1142E-18 -1.1958E-43
Pert. # 1: Fermi energy shift valence (Ry) = -5.4210E-19 -1.6741E-42
Pert. # 2: Fermi energy shift valence (Ry) = 7.7701E-19 2.0926E-42
Pert. # 3: Fermi energy shift valence (Ry) = 9.0350E-20 -1.1958E-43
Pert. # 1: Fermi energy shift conduction (Ry) = 2.4570E-27 8.5528E-50
Pert. # 2: Fermi energy shift conduction (Ry) = -5.0487E-29 2.8509E-50
Pert. # 3: Fermi energy shift conduction (Ry) = -1.0097E-28 -1.7818E-50
iter # 4 total cpu time : 0.3 secs av.it.: 6.9
thresh= 1.688E-06 alpha_mix = 0.200 |ddv_scf|^2 = 1.353E-10
Pert. # 1: Fermi energy shift (Ry) = -6.8666E-19 -3.7368E-45
Pert. # 2: Fermi energy shift (Ry) = 4.5175E-19 1.1210E-44
Pert. # 3: Fermi energy shift (Ry) = -8.6736E-19 -2.0144E-44
Pert. # 1: Fermi energy shift valence (Ry) = 6.8666E-19 -3.7368E-45
Pert. # 2: Fermi energy shift valence (Ry) = -3.2526E-19 1.1210E-44
Pert. # 3: Fermi energy shift valence (Ry) = -1.6263E-19 -2.0144E-44
Pert. # 1: Fermi energy shift conduction (Ry) = -2.8609E-27 8.5528E-50
Pert. # 2: Fermi energy shift conduction (Ry) = -1.1780E-28 -5.7019E-50
Pert. # 3: Fermi energy shift conduction (Ry) = 1.0434E-27 8.6419E-50
iter # 5 total cpu time : 0.3 secs av.it.: 6.8
thresh= 1.163E-06 alpha_mix = 0.200 |ddv_scf|^2 = 1.448E-13
Pert. # 1: Fermi energy shift (Ry) = -3.2526E-19 -2.3355E-45
Pert. # 2: Fermi energy shift (Ry) = 6.1438E-19 9.3420E-46
Pert. # 3: Fermi energy shift (Ry) = -2.8912E-19 9.9259E-46
Pert. # 1: Fermi energy shift valence (Ry) = -4.6982E-19 -2.3355E-45
Pert. # 2: Fermi energy shift valence (Ry) = -5.6017E-19 9.3420E-46
Pert. # 3: Fermi energy shift valence (Ry) = 1.0842E-19 9.9259E-46
Pert. # 1: Fermi energy shift conduction (Ry) = -3.5762E-29 8.5528E-50
Pert. # 2: Fermi energy shift conduction (Ry) = 1.0518E-29 -5.7019E-50
Pert. # 3: Fermi energy shift conduction (Ry) = 3.6814E-29 8.6419E-50
iter # 6 total cpu time : 0.4 secs av.it.: 6.9
thresh= 3.805E-08 alpha_mix = 0.200 |ddv_scf|^2 = 5.800E-14
Pert. # 1: Fermi energy shift (Ry) = 3.2526E-19 -2.2421E-44
Pert. # 2: Fermi energy shift (Ry) = -5.6017E-19 1.6816E-44
Pert. # 3: Fermi energy shift (Ry) = -2.2045E-18 -1.1677E-45
Pert. # 1: Fermi energy shift valence (Ry) = -7.9508E-19 -2.2421E-44
Pert. # 2: Fermi energy shift valence (Ry) = 1.1926E-18 1.6816E-44
Pert. # 3: Fermi energy shift valence (Ry) = 3.4333E-19 -1.1677E-45
Pert. # 1: Fermi energy shift conduction (Ry) = 1.0518E-28 8.5528E-50
Pert. # 2: Fermi energy shift conduction (Ry) = 0.0000E+00 2.8509E-50
Pert. # 3: Fermi energy shift conduction (Ry) = 6.3109E-30 -1.7818E-50
iter # 7 total cpu time : 0.4 secs av.it.: 7.0
thresh= 2.408E-08 alpha_mix = 0.200 |ddv_scf|^2 = 4.099E-16
Pert. # 1: Fermi energy shift (Ry) = 5.7824E-19 -1.0463E-43
Pert. # 2: Fermi energy shift (Ry) = 5.4210E-20 5.2315E-44
Pert. # 3: Fermi energy shift (Ry) = -1.2107E-18 1.0463E-43
Pert. # 1: Fermi energy shift valence (Ry) = 1.0842E-19 -1.0463E-43
Pert. # 2: Fermi energy shift valence (Ry) = 1.6263E-19 5.2315E-44
Pert. # 3: Fermi energy shift valence (Ry) = -1.4095E-18 1.0463E-43
Pert. # 1: Fermi energy shift conduction (Ry) = 2.9582E-31 8.5528E-50
Pert. # 2: Fermi energy shift conduction (Ry) = -5.4234E-31 -5.7019E-50
Pert. # 3: Fermi energy shift conduction (Ry) = -2.6295E-31 8.6419E-50
iter # 8 total cpu time : 0.5 secs av.it.: 6.5
thresh= 2.025E-09 alpha_mix = 0.200 |ddv_scf|^2 = 1.229E-16
Pert. # 1: Fermi energy shift (Ry) = 3.2526E-19 -5.6052E-44
Pert. # 2: Fermi energy shift (Ry) = 6.5052E-19 1.7750E-44
Pert. # 3: Fermi energy shift (Ry) = 5.2403E-19 2.4289E-44
Pert. # 1: Fermi energy shift valence (Ry) = -5.0596E-19 -5.6052E-44
Pert. # 2: Fermi energy shift valence (Ry) = -6.1438E-19 1.7750E-44
Pert. # 3: Fermi energy shift valence (Ry) = 7.5894E-19 2.4289E-44
Pert. # 1: Fermi energy shift conduction (Ry) = 1.5120E-30 9.9783E-50
Pert. # 2: Fermi energy shift conduction (Ry) = -9.8608E-32 -8.5528E-50
Pert. # 3: Fermi energy shift conduction (Ry) = -1.1833E-30 -1.5591E-50
iter # 9 total cpu time : 0.5 secs av.it.: 7.1
thresh= 1.109E-09 alpha_mix = 0.200 |ddv_scf|^2 = 7.445E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 8.2173E-33 1.5046E-36
Pert. # 2: Fermi energy shift (Ry) = -1.4380E-32 3.0093E-36
Pert. # 3: Fermi energy shift (Ry) = -2.0543E-33 2.5077E-36
Pert. # 1: Fermi energy shift valence (Ry) = -5.1358E-33 2.0062E-36
Pert. # 2: Fermi energy shift valence (Ry) = 7.1901E-33 7.0216E-36
Pert. # 3: Fermi energy shift valence (Ry) = -4.6222E-33 -1.0031E-36
Pert. # 1: Fermi energy shift conduction (Ry) = 7.7037E-34 -3.1836E-39
Pert. # 2: Fermi energy shift conduction (Ry) = 0.0000E+00 5.6326E-39
Pert. # 3: Fermi energy shift conduction (Ry) = -2.3111E-33 -2.8163E-39
iter # 1 total cpu time : 0.5 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.200 |ddv_scf|^2 = 2.522E-07
Pert. # 1: Fermi energy shift (Ry) = -1.2326E-32 -2.7428E-38
Pert. # 2: Fermi energy shift (Ry) = 5.2385E-32 7.4448E-38
Pert. # 3: Fermi energy shift (Ry) = -1.6435E-32 0.0000E+00
Pert. # 1: Fermi energy shift valence (Ry) = 5.7906E-32 -2.7428E-38
Pert. # 2: Fermi energy shift valence (Ry) = 2.9980E-32 7.4448E-38
Pert. # 3: Fermi energy shift valence (Ry) = 1.3482E-32 0.0000E+00
Pert. # 1: Fermi energy shift conduction (Ry) = -1.5407E-33 -9.5662E-42
Pert. # 2: Fermi energy shift conduction (Ry) = -2.5679E-33 1.2914E-41
Pert. # 3: Fermi energy shift conduction (Ry) = 7.7037E-34 -9.5662E-43
iter # 2 total cpu time : 0.6 secs av.it.: 6.2
thresh= 5.022E-05 alpha_mix = 0.200 |ddv_scf|^2 = 1.120E-07
Pert. # 1: Fermi energy shift (Ry) = -9.4663E-30 -5.8775E-39
Pert. # 2: Fermi energy shift (Ry) = -7.7308E-29 6.8571E-39
Pert. # 3: Fermi energy shift (Ry) = -3.7865E-29 -1.7632E-38
Pert. # 1: Fermi energy shift valence (Ry) = 1.6829E-29 -5.8775E-39
Pert. # 2: Fermi energy shift valence (Ry) = -6.7842E-29 6.8571E-39
Pert. # 3: Fermi energy shift valence (Ry) = -1.8933E-29 -1.7632E-38
Pert. # 1: Fermi energy shift conduction (Ry) = 2.5679E-34 -3.8265E-42
Pert. # 2: Fermi energy shift conduction (Ry) = -1.9259E-33 2.2959E-41
Pert. # 3: Fermi energy shift conduction (Ry) = -2.5679E-34 9.5662E-43
iter # 3 total cpu time : 0.6 secs av.it.: 7.0
thresh= 3.346E-05 alpha_mix = 0.200 |ddv_scf|^2 = 3.204E-10
Pert. # 1: Fermi energy shift (Ry) = -4.5775E-27 2.4489E-40
Pert. # 2: Fermi energy shift (Ry) = -1.8579E-26 -2.0816E-39
Pert. # 3: Fermi energy shift (Ry) = 1.1309E-26 9.7958E-40
Pert. # 1: Fermi energy shift valence (Ry) = 3.2312E-27 2.4489E-40
Pert. # 2: Fermi energy shift valence (Ry) = -8.2126E-27 -2.0816E-39
Pert. # 3: Fermi energy shift valence (Ry) = -4.5775E-27 9.7958E-40
Pert. # 1: Fermi energy shift conduction (Ry) = -1.2840E-33 -5.9789E-44
Pert. # 2: Fermi energy shift conduction (Ry) = -2.0543E-33 1.7376E-43
Pert. # 3: Fermi energy shift conduction (Ry) = -1.5407E-33 -1.1958E-43
iter # 4 total cpu time : 0.7 secs av.it.: 6.6
thresh= 1.790E-06 alpha_mix = 0.200 |ddv_scf|^2 = 9.386E-11
Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 -3.6734E-40
Pert. # 2: Fermi energy shift (Ry) = 4.8468E-27 9.1835E-40
Pert. # 3: Fermi energy shift (Ry) = -1.3463E-27 -1.2245E-40
Pert. # 1: Fermi energy shift valence (Ry) = -6.7316E-28 -3.6734E-40
Pert. # 2: Fermi energy shift valence (Ry) = 3.7024E-27 9.1835E-40
Pert. # 3: Fermi energy shift valence (Ry) = -8.7511E-28 -1.2245E-40
Pert. # 1: Fermi energy shift conduction (Ry) = 7.7037E-34 2.9894E-44
Pert. # 2: Fermi energy shift conduction (Ry) = -3.4667E-33 -2.6905E-43
Pert. # 3: Fermi energy shift conduction (Ry) = -1.0272E-33 7.4736E-44
iter # 5 total cpu time : 0.7 secs av.it.: 7.0
thresh= 9.688E-07 alpha_mix = 0.200 |ddv_scf|^2 = 4.667E-13
Pert. # 1: Fermi energy shift (Ry) = 1.5567E-28 -3.8265E-42
Pert. # 2: Fermi energy shift (Ry) = -7.3627E-28 1.1479E-41
Pert. # 3: Fermi energy shift (Ry) = 1.7250E-28 1.7219E-41
Pert. # 1: Fermi energy shift valence (Ry) = -3.4079E-28 -3.8265E-42
Pert. # 2: Fermi energy shift valence (Ry) = -7.6151E-28 1.1479E-41
Pert. # 3: Fermi energy shift valence (Ry) = 1.5988E-28 1.7219E-41
Pert. # 1: Fermi energy shift conduction (Ry) = -2.0543E-33 -4.1105E-44
Pert. # 2: Fermi energy shift conduction (Ry) = -1.7975E-33 1.0463E-43
Pert. # 3: Fermi energy shift conduction (Ry) = -1.0272E-33 -2.8026E-44
iter # 6 total cpu time : 0.8 secs av.it.: 6.8
thresh= 6.832E-08 alpha_mix = 0.200 |ddv_scf|^2 = 6.599E-14
Pert. # 1: Fermi energy shift (Ry) = 6.1005E-29 -2.2959E-41
Pert. # 2: Fermi energy shift (Ry) = 9.6767E-29 2.6785E-41
Pert. # 3: Fermi energy shift (Ry) = -4.4176E-29 -6.8877E-41
Pert. # 1: Fermi energy shift valence (Ry) = 1.8933E-29 -2.2959E-41
Pert. # 2: Fermi energy shift valence (Ry) = 2.7347E-29 2.6785E-41
Pert. # 3: Fermi energy shift valence (Ry) = 1.6829E-29 -6.8877E-41
Pert. # 1: Fermi energy shift conduction (Ry) = -3.5951E-33 -4.0871E-46
Pert. # 2: Fermi energy shift conduction (Ry) = -1.1556E-33 7.8823E-46
Pert. # 3: Fermi energy shift conduction (Ry) = -7.7037E-34 -7.5904E-46
iter # 7 total cpu time : 0.8 secs av.it.: 7.1
thresh= 2.569E-08 alpha_mix = 0.200 |ddv_scf|^2 = 6.274E-17
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 1.873443 [THz] = 62.491322 [cm-1]
freq ( 2) = 1.873443 [THz] = 62.491322 [cm-1]
freq ( 3) = 1.873443 [THz] = 62.491322 [cm-1]
freq ( 4) = 14.234718 [THz] = 474.819086 [cm-1]
freq ( 5) = 14.234718 [THz] = 474.819086 [cm-1]
freq ( 6) = 14.234718 [THz] = 474.819086 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1- 3) = 62.5 [cm-1] --> T_1u G_15 G_4- I
freq ( 4- 6) = 474.8 [cm-1] --> T_2g G_25' G_5+ R
init_run : 0.00s CPU 0.00s WALL ( 1 calls)
electrons : 0.05s CPU 0.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.05s CPU 0.05s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 216 calls)
cegterg : 0.03s CPU 0.04s WALL ( 8 calls)
Called by *egterg:
cdiaghg : 0.01s CPU 0.01s WALL ( 101 calls)
h_psi : 0.31s CPU 0.34s WALL ( 3177 calls)
g_psi : 0.00s CPU 0.00s WALL ( 93 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 3177 calls)
vloc_psi : 0.27s CPU 0.29s WALL ( 3177 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 3177 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 6549 calls)
fft : 0.03s CPU 0.03s WALL ( 439 calls)
ffts : 0.00s CPU 0.00s WALL ( 132 calls)
fftw : 0.27s CPU 0.29s WALL ( 30486 calls)
davcio : 0.01s CPU 0.02s WALL ( 1764 calls)
Parallel routines
PHONON : 0.75s CPU 0.80s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
phq_init : 0.00s CPU 0.00s WALL ( 1 calls)
phq_init : 0.00s CPU 0.00s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_2 : 0.00s CPU 0.00s WALL ( 216 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls)
dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 0.63s CPU 0.68s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 0.63s CPU 0.68s WALL ( 1 calls)
solve_linter : 0.63s CPU 0.68s WALL ( 2 calls)
sth_kernel : 0.47s CPU 0.50s WALL ( 16 calls)
h_prec : 0.00s CPU 0.00s WALL ( 128 calls)
apply_dpot_b : 0.03s CPU 0.04s WALL ( 336 calls)
ortho : 0.01s CPU 0.01s WALL ( 384 calls)
cgsolve : 0.37s CPU 0.39s WALL ( 384 calls)
incdrhoscf : 0.04s CPU 0.05s WALL ( 384 calls)
0.00s GPU ( 384 calls)
dv_of_drho : 0.00s CPU 0.00s WALL ( 48 calls)
mix_pot : 0.01s CPU 0.01s WALL ( 16 calls)
ef_shift : 0.00s CPU 0.00s WALL ( 16 calls)
ef_shift_wfc : 0.00s CPU 0.00s WALL ( 4 calls)
localdos : 0.00s CPU 0.00s WALL ( 2 calls)
drhodv : 0.00s CPU 0.00s WALL ( 2 calls)
psymdvscf : 0.13s CPU 0.13s WALL ( 16 calls)
dvqpsi_us : 0.01s CPU 0.01s WALL ( 48 calls)
0.00s GPU ( 48 calls)
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 48 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 3177 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 6549 calls)
fft : 0.03s CPU 0.03s WALL ( 439 calls)
ffts : 0.00s CPU 0.00s WALL ( 132 calls)
fftw : 0.27s CPU 0.29s WALL ( 30486 calls)
davcio : 0.01s CPU 0.02s WALL ( 1764 calls)
write_rec : 0.00s CPU 0.00s WALL ( 18 calls)
Additional routines
ch_psi : 0.34s CPU 0.37s WALL ( 3068 calls)
last : 0.05s CPU 0.05s WALL ( 3068 calls)
Hesh : 0.00s CPU 0.00s WALL ( 3068 calls)
ch_psi_all_k : 0.04s CPU 0.05s WALL ( 3068 calls)
0.00s GPU ( 3068 calls)
ch_psi_calbe : 0.02s CPU 0.02s WALL ( 3068 calls)
0.00s GPU ( 3068 calls)
h_psi_bgrp : 0.32s CPU 0.34s WALL ( 3177 calls)
h_psi : 0.31s CPU 0.34s WALL ( 3177 calls)
h_psi:pot : 0.31s CPU 0.33s WALL ( 3177 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 3177 calls)
s_psi_bgrp : 0.00s CPU 0.00s WALL ( 6520 calls)
PHONON : 0.75s CPU 0.80s WALL
This run was terminated on: 12:37: 3 2Feb2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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