Band structure of Kesterites Cu2ZnSnS4 ?

new_986 · Post by **new_986** » Sun Mar 25, 2018 4:33 pm

HI Everybody
I am trying to calculate band structure of Cu2ZnSnS4 Kesterites structure, The attached file is my input file
abinit is running but doesn't give me correct results,my questions are
1. I gave it same shifts of zinc-blende structure, is that correct?
2. I gave it same sampling of k points on Brrilioun Zone of Zinc-Blende structure to draw band structure direction, is that correct?
Thanks

Nawzad

ebousquet · Post by **ebousquet** » Tue Mar 27, 2018 11:46 am

Dear Nawzad,
What do you mean by "not the correct result"?
Best wishes,
Eric

ebousquet · Post by **ebousquet** » Tue Mar 27, 2018 11:54 am

PS: you have

Code: Select all

rprim  1   0.0  0
          0   1    0
         0.0 0.0  2

in your input, why do have "2"in the last line? I guess this is a mistake?

new_986 · Post by **new_986** » Fri Mar 30, 2018 5:25 pm

ebousquet wrote:Dear Nawzad,
What do you mean by "not the correct result"?
Best wishes,
Eric

Dear Eric

I meant it doesn't give me the correct band structure, just a weird structure

and
I have corrected Rprim to 1 , but stil doesn't work

ebousquet · Post by **ebousquet** » Fri Mar 30, 2018 6:50 pm

Dear Nawzad,
A few other comments, in your input you define some variables two times one without the dataset index and one with it, which might make some conflicts (kptopt and toldfe). Toldfe 1E-6 might not be enough for the SCF calculation. This might not be the source of your problem, but we never know... If this is still troublesome, please put the plot you have and specify how do you make the plot?
Cheers,
Eric
PS: I'll be away the next 10 days, not sure if someone else will reply in the meantime.

new_986 · Post by **new_986** » Tue Apr 03, 2018 11:31 pm

Dear Eric
I have found the problems with my input ..nbands also was not enough...Thanks

shalom · Post by **shalom** » Thu Nov 29, 2018 2:03 pm

Dear new_986
What value did you use for nband ?
cordially.

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Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]

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