[Wien] case.inso

[delamora]

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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