mirror of https://gitlab.com/QEF/q-e.git
840 lines
32 KiB
Plaintext
840 lines
32 KiB
Plaintext
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
|
|
|
|
Program PHONON v.7.2 starts on 23Oct2023 at 15:41:44
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
"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
|
|
17004 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from ahc2.in
|
|
|
|
Reading xml data from directory:
|
|
|
|
./BAs.save/
|
|
|
|
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 451 451 139 6423 6423 1067
|
|
|
|
Using Slab Decomposition
|
|
|
|
Reading collected, re-writing distributed wavefunctions in ./
|
|
|
|
|
|
Dynamical matrices for ( 2, 2, 2) uniform grid of q-points
|
|
( 3 q-points):
|
|
N xq(1) xq(2) xq(3)
|
|
1 0.000000000 0.000000000 0.000000000
|
|
2 0.500000000 -0.500000000 0.500000000
|
|
3 0.000000000 -1.000000000 0.000000000
|
|
|
|
Saving dvscf to file. Distribute only q points, not irreducible representations.
|
|
|
|
Calculation of q = 0.0000000 0.0000000 0.0000000
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 9.1100 a.u.
|
|
unit-cell volume = 189.0145 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 9.11000 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 B 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
|
|
2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
25 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.3543 ( 6423 G-vectors) FFT grid: ( 30, 30, 30)
|
|
number of k points= 8
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
../../pseudo/B.pz-vbc.UPF
|
|
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
../../pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, T_d (-43m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 3 modes - To be done
|
|
|
|
Representation 2 3 modes - To be done
|
|
|
|
|
|
PHONON : 0.13s CPU 0.15s WALL
|
|
|
|
Reading dVscf from file dvscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_upperfan for ik = 1
|
|
Computing ahc_dw for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_upperfan for ik = 2
|
|
Computing ahc_dw for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_upperfan for ik = 3
|
|
Computing ahc_dw for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_upperfan for ik = 4
|
|
Computing ahc_dw for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
Computing ahc_upperfan for ik = 5
|
|
Computing ahc_dw for ik = 5
|
|
Computing ahc_gkk for ik = 6
|
|
Computing ahc_upperfan for ik = 6
|
|
Computing ahc_dw for ik = 6
|
|
Computing ahc_gkk for ik = 7
|
|
Computing ahc_upperfan for ik = 7
|
|
Computing ahc_dw for ik = 7
|
|
Computing ahc_gkk for ik = 8
|
|
Computing ahc_upperfan for ik = 8
|
|
Computing ahc_dw for ik = 8
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 -0.5000000 0.5000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 451 451 163 6423 6423 1363
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 9.1100 a.u.
|
|
unit-cell volume = 189.0145 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 12
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 9.110000 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 B read from file:
|
|
../../pseudo/B.pz-vbc.UPF
|
|
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
../../pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B ( 1.00)
|
|
As 5.00 74.92200 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
|
|
2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 4) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 6) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
|
|
k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 10) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 12) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
k( 14) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 16) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
|
|
|
|
Estimated max dynamical RAM per process > 6.89 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/BAs.q_2/BAs.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic + 4 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 17.2
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
|
|
|
|
-7.0116 8.0719 8.0719 8.0719 11.2812 11.2812 11.2812 12.8584
|
|
17.6635 21.0031 21.0031 22.4610
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
|
|
|
|
-7.0116 8.0719 8.0719 8.0719 11.2812 11.2812 11.2812 12.8584
|
|
17.6635 21.0031 21.0031 22.4610
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 1.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.0000-1.0000 1.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k = 0.5000-0.5000 1.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
highest occupied, lowest unoccupied level (ev): 8.0719 9.4420
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 9.1100 a.u.
|
|
unit-cell volume = 189.0145 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 9.11000 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 B 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
|
|
2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.5000000 -0.5000000 0.5000000 )
|
|
|
|
7 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.3543 ( 6423 G-vectors) FFT grid: ( 30, 30, 30)
|
|
number of k points= 16
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
../../pseudo/B.pz-vbc.UPF
|
|
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
../../pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes - To be done
|
|
|
|
Representation 2 1 modes - To be done
|
|
|
|
Representation 3 2 modes - To be done
|
|
|
|
Representation 4 2 modes - To be done
|
|
|
|
|
|
PHONON : 6.67s CPU 6.78s WALL
|
|
|
|
Reading dVscf from file dvscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_upperfan for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_upperfan for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_upperfan for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_upperfan for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
Computing ahc_upperfan for ik = 5
|
|
Computing ahc_gkk for ik = 6
|
|
Computing ahc_upperfan for ik = 6
|
|
Computing ahc_gkk for ik = 7
|
|
Computing ahc_upperfan for ik = 7
|
|
Computing ahc_gkk for ik = 8
|
|
Computing ahc_upperfan for ik = 8
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 -1.0000000 0.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 451 451 163 6423 6423 1363
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 9.1100 a.u.
|
|
unit-cell volume = 189.0145 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 12
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 9.110000 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 B read from file:
|
|
../../pseudo/B.pz-vbc.UPF
|
|
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
../../pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B ( 1.00)
|
|
As 5.00 74.92200 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
|
|
2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 6) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
|
|
k( 8) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 10) = ( -0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 12) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
k( 14) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 16) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
|
|
|
|
Estimated max dynamical RAM per process > 6.90 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/BAs.q_3/BAs.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic + 4 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 17.2
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
|
|
|
|
-7.0116 8.0719 8.0719 8.0719 11.2812 11.2812 11.2812 12.8584
|
|
17.6635 21.0031 21.0031 22.4610
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
|
|
|
|
-7.0116 8.0719 8.0719 8.0719 11.2812 11.2812 11.2812 12.8584
|
|
17.6635 21.0031 21.0031 22.4610
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k =-0.5000-1.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k =-1.0000-1.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k = 0.0000-1.0000 1.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9921 18.9921
|
|
20.9721 23.8233 25.5661 25.5661
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302 10.7519 12.7414 12.7414 16.8965
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
highest occupied, lowest unoccupied level (ev): 8.0719 9.4420
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 9.1100 a.u.
|
|
unit-cell volume = 189.0145 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 9.11000 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 B 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
|
|
2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
9 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.3543 ( 6423 G-vectors) FFT grid: ( 30, 30, 30)
|
|
number of k points= 16
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
../../pseudo/B.pz-vbc.UPF
|
|
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
../../pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes - To be done
|
|
|
|
Representation 2 1 modes - To be done
|
|
|
|
Representation 3 2 modes - To be done
|
|
|
|
Representation 4 2 modes - To be done
|
|
|
|
|
|
PHONON : 13.35s CPU 13.55s WALL
|
|
|
|
Reading dVscf from file dvscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_upperfan for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_upperfan for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_upperfan for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_upperfan for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
Computing ahc_upperfan for ik = 5
|
|
Computing ahc_gkk for ik = 6
|
|
Computing ahc_upperfan for ik = 6
|
|
Computing ahc_gkk for ik = 7
|
|
Computing ahc_upperfan for ik = 7
|
|
Computing ahc_gkk for ik = 8
|
|
Computing ahc_upperfan for ik = 8
|
|
AHC e-ph calculation done
|
|
|
|
init_run : 0.06s CPU 0.06s WALL ( 2 calls)
|
|
electrons : 2.52s CPU 2.56s WALL ( 2 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
hinit0 : 0.05s CPU 0.05s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.52s CPU 2.56s WALL ( 2 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 160 calls)
|
|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 160 calls)
|
|
cegterg : 2.32s CPU 2.35s WALL ( 34 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.15s CPU 0.15s WALL ( 584 calls)
|
|
h_psi : 15.24s CPU 15.41s WALL ( 3970 calls)
|
|
g_psi : 0.02s CPU 0.02s WALL ( 552 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.10s CPU 0.10s WALL ( 3970 calls)
|
|
vloc_psi : 15.01s CPU 15.18s WALL ( 3970 calls)
|
|
add_vuspsi : 0.08s CPU 0.08s WALL ( 3970 calls)
|
|
|
|
General routines
|
|
calbec : 0.16s CPU 0.17s WALL ( 7394 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 9 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 144 calls)
|
|
fftw : 14.77s CPU 14.95s WALL ( 70518 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 18.42s CPU 18.67s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
phq_init : 0.08s CPU 0.09s WALL ( 3 calls)
|
|
|
|
phq_init : 0.08s CPU 0.09s WALL ( 3 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
init_us_1 : 0.06s CPU 0.06s WALL ( 3 calls)
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 160 calls)
|
|
|
|
dvqpsi_us : 0.95s CPU 0.97s WALL ( 144 calls)
|
|
0.00s GPU ( 144 calls)
|
|
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 144 calls)
|
|
|
|
add_vuspsi : 0.08s CPU 0.08s WALL ( 3970 calls)
|
|
|
|
|
|
Electron-phonon coupling
|
|
elphon : 1.81s CPU 1.84s WALL ( 3 calls)
|
|
elphel : 1.80s CPU 1.84s WALL ( 10 calls)
|
|
|
|
El-ph coupling for electron self-energy
|
|
ahc_elph : 13.85s CPU 14.00s WALL ( 3 calls)
|
|
ahc_upfan : 13.81s CPU 13.96s WALL ( 24 calls)
|
|
ahc_dw : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
ahc_gkk : 0.01s CPU 0.01s WALL ( 24 calls)
|
|
ahc_gauge : 0.01s CPU 0.01s WALL ( 24 calls)
|
|
|
|
General routines
|
|
calbec : 0.16s CPU 0.17s WALL ( 7394 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 9 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 144 calls)
|
|
fftw : 14.77s CPU 14.95s WALL ( 70518 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
|
|
Additional routines
|
|
ch_psi : 13.45s CPU 13.60s WALL ( 3328 calls)
|
|
last : 0.39s CPU 0.40s WALL ( 3328 calls)
|
|
Hesh : 0.03s CPU 0.04s WALL ( 3328 calls)
|
|
ch_psi_all_k : 0.35s CPU 0.35s WALL ( 3328 calls)
|
|
0.00s GPU ( 3328 calls)
|
|
ch_psi_calbe : 0.08s CPU 0.08s WALL ( 3328 calls)
|
|
0.00s GPU ( 3328 calls)
|
|
h_psi_bgrp : 15.25s CPU 15.42s WALL ( 3970 calls)
|
|
h_psi : 15.24s CPU 15.41s WALL ( 3970 calls)
|
|
h_psi:pot : 15.20s CPU 15.37s WALL ( 3970 calls)
|
|
h_psi:calbec : 0.10s CPU 0.10s WALL ( 3970 calls)
|
|
s_psi_bgrp : 0.05s CPU 0.05s WALL ( 6824 calls)
|
|
|
|
|
|
PHONON : 18.42s CPU 18.67s WALL
|
|
|
|
|
|
This run was terminated on: 15:42: 2 23Oct2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|