[Wien] case.inso

[Tarek Hammad]

I mean I need to very understand the parameters of case.inso. 

From: delamora at unam.mx
To: wien at zeus.theochem.tuwien.ac.at
Date: Sun, 27 Dec 2015 13:57:00 +0000
Subject: Re: [Wien] case.inso








With "initso" the WIEN2k will construct it, also you can use the case.inso from the templates directory



.../WIEN2k-14.2/SRC_templates/case.inso





        Pablo







De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Tarek Hammad <hammad_tarek at hotmail.com>

Enviado: domingo, 27 de diciembre de 2015 07:42 a. m.

Para: A Mailing list for WIEN2k users

Asunto: [Wien] case.inso
 


Dear colleagues

      Please, do you have example of how to construct case.inso file in details, it would be better with magnetic compound.

Thanks a lot.





To: wien at zeus.theochem.tuwien.ac.at

From: gsabo at crimson.ua.edu

Date: Sat, 26 Dec 2015 23:51:14 -0700

Subject: Re: [Wien] In1.file



>From K. Schwarz's presentation titled "From APW to LAPW to (L)APW+lo" [

http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf ]:







>From APW to LAPW to (L)APW+lo - WIEN2k

www.wien2k.at

>From APW to LAPW to (L)APW+lo Karlheinz Schwarz Institute for Material Chemistry TU Wien Vienna University of Technology









* use APW+lo for states, which are difficult to converge:

  (f or d-states, atoms with small spheres)

* use LAPW+LO for all other atoms and angular momenta



On 12/26/2015 10:21 AM, Tarek Hammad wrote:



Dear all

      For the final column in in case.in1, when should we use a state LAPW (‘0’) and when should we use an APW+lo (‘1’)???.

Thanks a lot.

Tarek Hammad.





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