ABINIT Discussion Forums

Hi Seba

You are right on changing variables when supercell is applied.

Theoretically, the band structure should be the same for unitcell and supercell
Because both are periodic

Sincerely,
Fancy

Dear All, Now I am calculating the absorption spectrum for solid crystal, I followed the tutorial in the main site, But I got the error: Subroutine Unknown:0:ERROR Opening file: filenames_KSS as old In structure for running there are pseudo potential + .files + input file+ commandline Do I miss othe...

Hi,

Did you find out how to calculate effective mass?

If yes, can you teach me?

Thanks
Lvmui

Dear all,

I have a trouble with the shiftk parameter.

My crystal is hexagonal structure but the primitive cell is trigonal.

Now i am using

nshiftk 1
shiftk 0 0 0.5

But its not correct, who can help me fix this

Thanks,
Fan

Hello All,

I am a new member.

I have small question, hope one of you can help me

I am calculating on Density of State, but in the output file ( .DOS) shows densites. How can we know it is which layer (example 2s, 3d or other...)

Thank you very much,
Mui