llnl / llnl/csld

Different phonon dispersion between CSLD ploter and Phonopy used FC from CSLD

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Python
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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.**

![fromCSLD](https://user-images.githubusercontent.com/65441790/172175268-7a71b836-bca3-49fa-b8fe-19a419b12026.png)

**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.

![WithPhonopy](https://user-images.githubusercontent.com/65441790/172175067-7b100871-f5e0-46f6-9b06-aced41bcb185.png)

**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 $\Gamma$ Y X P N
READ_FORCE_CONSTANTS = .TRUE.
BAND_POINTS =51

Best regards;
Yonggheng Li

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First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start with the csld_main command and the export_potential settings shown in the report, then compare the generated ShengBTE force constants with the CSLD phonon result. Reproduce the case using the attached POSCAR and band.conf with Phonopy. Done means identifying why the dispersions differ and documenting or correcting the compatibility issue.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
cli
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
35/100

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