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Description
Hi,Dr Zhou
I am trying to use CSLD to extract force constants for ShengBTE to calculate thermal conductivity of CuInTe2.
I find a strange problem. CSLD can give a picture of phonon dispersion and it seems to be OK.
**However, when I used csld_main --override '[export_potential] original_shengbte_format=true' --override '[export_potential] export_shengbte=2 2 2 2' --save_pot_step 1 --phonon to export Force constants for the next calculation and use Phonopy to plot phonon dispersion, the strange phonon dispersion occurs as shown below.
I attached the POSCAR(This POSCAR are used for prim = POSCAR) and band.conf used in the Phonopy. Very greateful if you can have a look and give any suggestion.
POSCAR:
generated by phonopy
1.0
-3.1013563545000000 3.1013563545000000 6.2125988650000021
3.1013563545000000 -3.1013563545000000 6.2125988650000021
3.1013563545000000 3.1013563545000000 -6.2125988650000021
In Cu Te
2 2 4
Direct
0.2499999999999999 0.7500000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500000000000000 0.2499999999999999 0.5000000000000000
0.6637674552187247 0.1250000000000000 0.0387674552187249
0.3750000000000000 0.3362325447812752 0.4612325447812752
0.0862325447812751 0.6249999999999999 0.9612325447812752
0.8750000000000000 0.9137674552187248 0.5387674552187249
band.conf:
ATOM_NAME=In Cu Te
DIM= 2 2 2
BAND=0.5 0.5 -0.5 0 0 0 0.5 0 0 0.5 0.5 0 0.5 0.5 0.5 0.5 0 0.5
BAND_LABELS=PA
READ_FORCE_CONSTANTS = .TRUE.
BAND_POINTS =51
Best regards;
Yonggheng Li

