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-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tarek Hammad
<hammad_ta...@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: delam...@unam.mx
To: wien@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-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tarek Hammad
<hammad_ta...@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@zeus.theochem.tuwien.ac.at
From: gs...@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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