Alexandr Fonari comments

Results 22 comments of


                                            Alexandr Fonari

Can this code be used with HSE(Hybrid-DFT) calculations in VASP?

Nice!

what's the problem with it. Please help me.

Try running with python 2.

The way of using EMC

If occupancy is fixed, count the electrons. If it is below number of electrons it is holes, otherwise electrons. If occupancy is smeared, plot the fermi level, if it is...

About Result

See https://github.com/afonari/emc/blob/master/Paper-03-18-2013.pdf

CRYSTAL14 compatible?

Why don't you try it?

Procedure to calculate effective mass for spin-polarized case

Working on that, thanks for the patience

Procedure to calculate effective mass for spin-polarized case

Can someone upload an example of spin polarized calculation with all the files present?

Effective masses along two directions are highly anisotropic for a isotropic 2D sheet of GaS. Also the fractional coordinates are not zero for other axis.

What is the 'expected' output?

list index out of range

Can you attach EIGENVAL file?

list index out of range

I don't see the file... and I'm not a professor =)