[Pw_forum] Help for Calculating Organic Crystal Band Structure (ANUP THOMAS)

[Thiago Guerra]

Hi Anup, i worked with organic crystals in PWscf and i had no problems. I
studied the interaction of some molecules of organic crystals in oxides and
metallic surfaces, and i made some pos processing calculations. I did not
make organic crystals band structure yet, but i know that have some problems
calculating some properties of organic crystals in DFT. You can find your
information in some papers of Dr. G. E. Scuseria. He explain why one have
problems calculating this properties in DFT.

I hope have helped you.

Best regards.
_________________________
M. Sc. Thiago Guerra
Programa de Pós Graduação em Engenharia de Defesa
Instituto Militar de Engenharia (IME)
Praça General Tibúrcio, 80
Praia Vermelha - Rio de Janeiro - RJ
CEP: 22290-270
Brazil

Mobile: (21) 8321-8971
E-mail: guerrathiago at gmail.com





Dear All
>
>        I, Anup Thomas, a novice in this field of solid state structure
> simulation. I would like to perform band structure calculations for some
> organic crystals. In my limited knowledge i could not find any one using
> Pwscf for organic crstals band structure. Would any one please let me know
> Pwscf can simulate the data?
>
>      I will appreciate very much if you can give me more advices.
>
>
>
> --
> Regards
>
> Anup Thomas
> SRF 7123
> Computational Chemistry Lab of I and PC Division
> Indian Institute of Chemical Technology
> Hyderabad 500007
> India
>
>
> "Praise the Lord, all you nations; extol him, all you peoples.
> For great is his love toward us, and the faithfulness of the Lord endures
> forever.
> Praise the Lord"
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