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

[Christoph Wolf(신소재공학과)]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170708/0fee2c76/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: emcpy.out_1499484539
Type: application/octet-stream
Size: 950 bytes
Desc: emcpy.out_1499484539
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170708/0fee2c76/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: OUTCAR
Type: application/octet-stream
Size: 428 bytes
Desc: OUTCAR
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170708/0fee2c76/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: EIGENVAL
Type: application/octet-stream
Size: 260327 bytes
Desc: EIGENVAL
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170708/0fee2c76/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: emc.out
Type: application/octet-stream
Size: 279824 bytes
Desc: emc.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170708/0fee2c76/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: QE-to-VASP.py
Type: text/x-python
Size: 4736 bytes
Desc: QE-to-VASP.py
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170708/0fee2c76/attachment.py>