[Wien] experimental vs relaxed parameters using wien2k

[tran at theochem.tuwien.ac.at]

Hi,

If you are not interested in structural properties because
this is not the topic of the paper you want to write, then just use
the available experimental structure for band structure, optics, etc.

When no experimental structure is available, then you have no choice
but the problem is to choose the appropriate functional to calculate
the structure.

FT

On Monday 2017-07-24 14:27, Chouaib AHMANI FERDI wrote:

>Date: Mon, 24 Jul 2017 14:27:43
>From: Chouaib AHMANI FERDI <ahmaniferdichouaib at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] experimental vs relaxed parameters using wien2k
>
>Greatings Wien users,
>
>I just want to ask if the experimental parameters (lattice parameters,
>internal parameter, atomic positions, ...) are already available for a
>certain compound, would it be better to run SCF cycle with them or to make
>preliminary relaxation and volume optimization and then perform SCF cycle
>using the calculated parameters.
>
>Faithfully,
>
>  
>
>--
>AHMANI FERDI Chouaïb
>Ph.D Student in Material Science 
>Ecole Normale Supérieure
>Mohammed V University, Rabat. 
>Tel : +212 6 94 59 57 60
>
>
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>