mirror of https://gitlab.com/QEF/q-e.git
110 lines
5.5 KiB
Plaintext
110 lines
5.5 KiB
Plaintext
|
|
Program POSTAHC v.7.2 starts on 12Mar2024 at 19:17: 1
|
|
|
|
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
|
|
4708 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
Title line not specified: using 'default'.
|
|
|
|
Reading xml data from directory:
|
|
|
|
./BAs.save/
|
|
|
|
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
|
|
|
|
|
|
List of irreducible k points
|
|
ik xk(1:3) (cart. coord. in units 2pi/alat)
|
|
1 0.00000000 0.00000000 0.00000000
|
|
2 -0.50000000 0.50000000 -0.50000000
|
|
|
|
There are 3 q points in total.
|
|
Calculating 3 q points in the root core.
|
|
Check whether the sum of the weight is equal to the number of q points in the full q-point grid.
|
|
SUM(wtq) = 8.0000
|
|
Total number of bands : 14
|
|
Bands to calculate the self-energy : 1 to 9
|
|
|
|
Calculating electron self-energy. Loop over 3 q points
|
|
|
|
|
|
|
|
Diagonal electron self-energy in eV
|
|
Self-energy of degenerate states are averaged.
|
|
The DW and Upper_Fan terms are real-valued by construction.
|
|
For states with energy outside the AHC window, all output are zero.
|
|
Total = Upper_DW + Lower_DW + Upper_Fan + Lower_Fan
|
|
|
|
Begin postahc output
|
|
ik ibnd Re[Total] Upper_DW Lower_DW Upper_Fan Re[Lower_Fan] Im[Total]
|
|
1 1 -2.4858E-02 4.5770E-02 6.0511E-03 -4.6763E-02 -2.9916E-02 1.0616E-04
|
|
1 2 3.6589E-02 4.0883E-01 2.4865E-02 -4.1196E-01 1.4856E-02 8.1703E-04
|
|
1 3 3.6589E-02 4.0883E-01 2.4865E-02 -4.1196E-01 1.4856E-02 8.1703E-04
|
|
1 4 3.6589E-02 4.0883E-01 2.4865E-02 -4.1196E-01 1.4856E-02 8.1703E-04
|
|
1 5 1.1134E-02 3.1739E-01 -1.5364E-02 -3.1306E-01 2.2169E-02 -2.0970E-03
|
|
1 6 1.1134E-02 3.1739E-01 -1.5364E-02 -3.1306E-01 2.2169E-02 -2.0970E-03
|
|
1 7 1.1134E-02 3.1739E-01 -1.5364E-02 -3.1306E-01 2.2169E-02 -2.0970E-03
|
|
1 8 7.5898E-02 2.1189E-01 -3.4553E-02 -2.3914E-01 1.3770E-01 -7.5018E-02
|
|
1 9 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 1 8.1694E-02 7.4704E-02 5.4696E-03 -7.6914E-02 7.8434E-02 2.8879E-02
|
|
2 2 9.8480E-03 1.1767E-01 8.5450E-04 -1.1811E-01 9.4266E-03 1.8763E-02
|
|
2 3 3.2309E-01 3.2765E-01 3.4360E-02 -3.4708E-01 3.0816E-01 1.1056E-01
|
|
2 4 3.2309E-01 3.2765E-01 3.4360E-02 -3.4708E-01 3.0816E-01 1.1056E-01
|
|
2 5 -5.2319E-02 1.6533E-01 -2.6477E-02 -1.7727E-01 -1.3902E-02 -4.3550E-03
|
|
2 6 -3.6021E-01 2.9130E-01 -2.4284E-02 -2.9550E-01 -3.3173E-01 -1.2739E-01
|
|
2 7 -3.6021E-01 2.9130E-01 -2.4284E-02 -2.9550E-01 -3.3173E-01 -1.2739E-01
|
|
2 8 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 9 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 1 5.0299E-02 1.0482E-01 1.5521E-03 -1.0635E-01 5.0284E-02 1.5727E-02
|
|
3 2 1.0838E-01 8.3418E-02 1.0146E-02 -8.6639E-02 1.0145E-01 3.4601E-02
|
|
3 3 4.1045E-02 2.6184E-01 2.0375E-02 -2.7368E-01 3.2510E-02 1.6654E-02
|
|
3 4 4.1045E-02 2.6184E-01 2.0375E-02 -2.7368E-01 3.2510E-02 1.6654E-02
|
|
3 5 -2.3193E-01 7.9581E-02 -2.5391E-02 -8.8080E-02 -1.9804E-01 -9.3823E-02
|
|
3 6 -3.7984E-01 1.8522E-01 -2.7057E-02 -1.8867E-01 -3.4933E-01 -9.1908E-02
|
|
3 7 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 8 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 9 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
End postahc output
|
|
|
|
Using q points in the irreducible Brillouin zone.
|
|
The off-diagonal self-energy matrix is not computed.
|
|
|
|
|
|
debye_waller : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
lower_fan : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
upper_fan : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
|
|
POSTAHC : 0.06s CPU 0.06s WALL
|
|
|
|
|
|
This run was terminated on: 19:17: 1 12Mar2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|