Input file to compute band structures of ternary compound

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hameed1987
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Joined: Sat Jun 22, 2019 12:45 pm
Location: The UK

Input file to compute band structures of ternary compound

Post by hameed1987 » Sat Jan 25, 2020 7:31 am

Dear All,

Could any one of you please help me how to provide an input file to calculate band structures of ternary compound perovskite solar cells. I have read the tutorial about band structures, but that is not ternary compounds

Thanks

ebousquet
Posts: 325
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Input file to compute band structures of ternary compound

Post by ebousquet » Sun Jan 26, 2020 5:22 pm

Dear Hameed,
Usually it is up to the user to build the input for his own system of interest, the tutorials are there as examples but they can be adapted by changing the atomic positions and type of atoms and cell parameters as input parameters. The pseudos should be changed accordingly and you can find those from pseudodojo website (http://www.pseudo-dojo.org/) if using norm-conserving pseudopotentials or those from JTH PAW table if using PAW (see https://www.abinit.org/psp-tables).
If you want you can find atomic cell parameters and atomic positions from materials databases, like the Materials Project where you have free accessible data:
https://materialsproject.org/

Best wishes,
Eric

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hameed1987
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Joined: Sat Jun 22, 2019 12:45 pm
Location: The UK

Re: Input file to compute band structures of ternary compound

Post by hameed1987 » Mon Jan 27, 2020 6:36 pm

Thanks a lot for the help. I also would like to know LDA and GGA by pseudopotentials, but I do not know how to find it

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