mirror of https://gitlab.com/QEF/q-e.git
71 lines
2.5 KiB
Plaintext
71 lines
2.5 KiB
Plaintext
|
|
Program PHONON v.7.2 starts on 7Dec2023 at 18:20:49
|
|
|
|
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
|
|
38555 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from ahc1.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
|
|
|
|
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
|
|
2 0.500000000 -0.500000000 0.500000000 4
|
|
1 1 2 2
|
|
3 0.000000000 -1.000000000 0.000000000 4
|
|
1 1 2 2
|
|
|
|
Saving dvscf to file. Distribute only q points, not irreducible representations.
|
|
|
|
Calculation of q = 0.0000000 0.0000000 0.0000000
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
Error in routine elph_ahc_setup (1):
|
|
ahc_nbndskip + ahc_nbnd cannot be greater than nbnd
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
stopping ...
|