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error in get_minikappa.py #1

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DFT13 opened this issue Nov 15, 2023 · 2 comments
Open

error in get_minikappa.py #1

DFT13 opened this issue Nov 15, 2023 · 2 comments

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@DFT13
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DFT13 commented Nov 15, 2023

Dear Xia
Thanks you develope the significant contribution in thermal transport. Running get_minikappa.py in example fold, I encountered the following error (the version of phonopy is 2.17.1), can you give me some advice? Thanks.

Best wish

Number of atoms in primitive cell: 2
Traceback (most recent call last):
File "get_minikappa.py", line 16, in
list_taufactor = [2.0])
File "/dg_workfs/CSG/qyxie/Minikappa-main/scripts/example/conductivity.py", line 95, in get_minikappa_phonopy
tmpv=(gvfull[iq,i,j,k]*gvfull[iq,j,i,kp]).real
IndexError: too many indices for array: array is 3-dimensional, but 4 were indexed

@yimavxia
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Hello,

Did you replace the original group_velocity.py with the one that I modified (under Minikappa/scripts/)? The error you showed indicates you were using the original group_velocity.py, which produces 3-dimensional array.

@DFT13
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DFT13 commented Nov 19, 2023

Thank you very much! this issue is sovled according your advice. in additional, I want to konw how to obtain the effective second-order force constant of phonopy format through SCPH theory anahrmonically renormalization for the subsequent calculation of the fourphonon scattering rate. As far as I know, alamode package only supports the calculation of three-phonon scattering rate based on PBTE and SCPH. Could you give me some suggestions?

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