[Wien] (no subject)

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Re: [Wien] (no subject)

Thanks Mr. Rahnama but the question is still there that why zero kelvin DFT based calculations are compared with experimentally calculated values at > 0 K temp" thanks Date: Tue, 9 Jun 2015 12:12:06 + From: rahn...@hsu.ac.ir To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] (no

[Wien] file crash of optical properties

Hello to all wien2k community, I am using wien2k 11.1 and want to calculate optical properties of a non-spin polarized perovskite compound with no spin orbit coupling and no inversion symmetry. I am doing following steps: I run normal scf with 5000 k points and converge energy. After converg

[Wien] If a compound is not dynamically stable in ground state then its mechanical properties can be calculated via wien2k??

If a compound is not dynamically stable in ground state then its mechanical properties can be calculated via wien2k?? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

[Wien] non-stable ground state

If a compound is not dynamically stable in ground state then its mechanical properties can be calculated via wien2k??and with which approach. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theoc

[Wien] Query in specify DFT+U calculation

Dear Prof. Blaha and wien2k users Can u please guide me how to run DFT+U calculation of SnTaO3 perovskite. i have done following steps but they are not working: Run a scf with DFT+U option and set appropriate value (0.95) of U in case.inorb but not sure what to change in cade.indm then conve