Transport coefficients including electron-phonon scattering
Posted: Mon May 12, 2025 8:08 am
I used a simple INCAR file to calculate Si's mobility：
PREC = Accurate
ENCUT = 520
EDIFF = 1.0e-08
IALGO = 38
ISMEAR = -15; SIGMA = 0.01
LREAL = .FALSE.
LWAVE = .FALSE.
LCHARG = .FALSE.
ELPH_MODE = TRANSPORT
ELPH_ISMEAR = -15
TRANSPORT_NEDOS = 501
ELPH_SELFEN_CARRIER_DEN=1e18
use a 30 30 30 grid， Obtained the phele_params.hdf5 file through phele package
but the output include bug information，even though it has given the transport information
Code: Select all
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| internal error in: vhdf5.F at line: 130 |
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| HDF5 call in vhdf5.F:130 produced error: 29 |
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| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
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