llnl / llnl/csld

Can CSLD get correct phonon dispersion of crystal with R3m phase

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Description

Hi, Dr Zhou.
I read a series of your work about CSLD. I have tried to complete simulation on Si, NaCl and some crystals with tetragonal structure, and I got expected phonon dispersion, which matches to results from Phonopy. However, when I conducted on one material with R3m phase, I cannot get correct phonon dispersion. **I am not sure that whether this software is confined to a particular crystalline phase such as cubic-like or tetragonal-like crystal or I made mistakes in some steps.**

**The following is my primitive cell where I used for calculated.**
Primitive cell
1.0
2.5606386051259404 1.4783853879668094 2.8923474905900837
-2.5606386051259404 1.4783853879668094 2.8923474905900837
0.0000000000000000 -2.9567707759336188 2.8923474905900837
1 1
direct
0.8403047127269900 0.8403047127269900 0.8403047127269900
0.1596952632730222 0.1596952632730222 0.1596952632730223

**To get cubic like supercell, I use following sc.txt**
3 -3 0
3 3 -6
3 3 3

**I use csld.in below:**
prim = POSCAR
sym_tol = 1E-3
epsilon_inf = epsilon_inf.txt

born_charge = born_charge.txt
[model]
model_type = LD
cluster_in = clusters.out
cluster_out = clusters.out
symC_in = Cmat.mtx
symC_out = Cmat.mtx
max_order = 5
fractional_distance = False
cluster_diameter = 10 8 5 4

[training]
interface = VASP
corr_type = f
corr_in = Amat.mtx
corr_out = Amat.mtx
fval_in = fval.txt
fval_out = fval.txt
traindat1 = SPOSCAR dir_00000-disp0.01

[fitting]
solution_in = solution_all
solution_out = sol_2nd
nsubset = 5
holdsize = 0.09
method = 5

mulist = 1E-5 1E-7 1E-9 1E-11
maxIter = 300
tolerance = 1E-6
subsetsize = 0.85
lambda = 0.5
uscale_list = 0.01

submodel1 = harmonic 0 1 2
[phonon]
nac= 0

qpoint_fractional = False
wavevector = [[50,[ 0,0,0],'\Gamma',[ 0.5,0.5, 0.5],'Z', [0, 0.5, 0.5],'F', [0, 0, 0],'\Gamma', [0, -0.371921, 0.371921],'X', [0, 0, 0.5],'L']]
unit = meV

dos_grid = 15 15 15
nE_dos = 400
ismear= -1
epsilon = 0.05
pdos = True

thermal_T_range = 50 800 50
thermal_out = thermal_out.txt

[export_potential]
export_shengbte = 4 4 4 2 3 4

[prediction]
interface = VASP
corr_type = f
corr_in = Amat_pred.mtx
corr_out = Amat_pred.mtx
fval_in = fval_pred.txt
fval_out = fval_pred.txt
traindat0 = POSCAR traj*

##The result from CSLD
![image](https://user-images.githubusercontent.com/65441790/132500968-4372af12-79fb-4b24-85c0-337f9d60345d.png)

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  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Reproduce the reported result from POSCAR, sc.txt, and csld.in, using the supplied clusters.out, Cmat.mtx, Amat.mtx, and phonon wavevector settings. Compare the CSLD dispersion with the stated Phonopy results and inspect the input files for the R3m primitive-cell and supercell handling. Done means determining whether the discrepancy is an input error or an unsupported crystal phase, with the cause documented.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
backend
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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