[Wien] case.inso

[Gavin Abo]

There is also information explained in the notes and presentations on 
the Textbooks page of the WIEN2k website like Dr. Novak's "Notes about 
spin-orbit" [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12781.html 
].

On 12/27/2015 5:44 PM, delamora wrote:
>
> As I said, if you run
>
> initso
>
> the program will set up the
>
> <>.inso
>
> file
>
> If you want to understand the parameters in the file then the 
> usersguide in page 139 you will see the different parameters explained.
>
>
> ------------------------------------------------------------------------
> *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 12:23 p. m.
> *Para:* A Mailing list for WIEN2k users
> *Asunto:* Re: [Wien] case.inso
> 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 
> <http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf>
> www.wien2k.at
> >From APW to LAPW to (L)APW+lo Karlheinz Schwarz Institute for 
> Material Chemistry TU Wien Vienna University of Technology
>
> From APW to LAPW to (L)APW+lo - WIEN2k 
> <http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf>
> 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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