[Pw_forum] effective mass calculation (using emc.py and QE_to_VASP)

Christoph Wolf(신소재공학과) chwolf at postech.ac.kr
Sat Jul 8 05:53:20 CEST 2017


Dear all!


I am trying to use emc.py and the stencil grid method to calculate effective masses of a calculation. The system is simple cubic and has the band-gap minimum at R (0.5, 0.5, 0.5) of the BZ.


I use emc.py to create the stencil grid, then calculate the nscf on that grid and convert it into EIGENVAL using QE-to-VASP.py.


the resulting file looks ok but the masses are too low (0.023) and despite several efforts and can not track down the error. If anyone has experience with that, any help is very welcome!


the emc input is (https://github.com/afonari/emc)


0.5 0.5 0.5 !R point
0.001         !grid resolution
44             ! band index
V
11.16828 0.0 0.0
0.0 11.16828 0.0
0.0 0.0 11.16828

the script and nscf output are attached


Thank you in advance for your help!

Best,
Chris

Christoph Wolf
Postech University, Korea
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