Hi, all:
I tried to run BSE for graphyne. I got warning message: Fractional occupationa still unsupported (Haydock).
My yambo is version 3.2.4 Revision 855. From yambo webside I know 3.2.5 can treat fractional occupation problem.
It says eval_minus_G.F. in order to do BSE calculation with fractional occupations .... Is eval_minus_G.F the parameter?
I search the doc and cannot find the explanation or example to show user how to do the fractional occupation calculation.
Regards
Zhifan Chen
Clark Atlanta University
USA
fractional occupations
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andrea marini
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Re: fractional occupations
Tricky point. Try using the diagonalization as I never coded the fractional occupations into Haydock (I am not even sure it is possible).
eval_minus_G.F is a routine. Not a variable. And it is not related to the fractional occupations problem.
Alternatively you can tru to use k-grids where graphene is semiconductive. I am not 100% sure but optical properties should not be affected too much.
Andrea
eval_minus_G.F is a routine. Not a variable. And it is not related to the fractional occupations problem.
Alternatively you can tru to use k-grids where graphene is semiconductive. I am not 100% sure but optical properties should not be affected too much.
Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
Istituto di Struttura della Materia, CNR, (Italy)