Re: [Wien] case.inso

2015-12-27 Thread delamora 
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 
 en nombre de Tarek Hammad 

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
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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Re: [Wien] case.inso

2015-12-27 Thread 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-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.

___ Wien mailing list 
Wien@zeus.theochem.tuwien.ac.at 
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST 
at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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Re: [Wien] case.inso

2015-12-27 Thread 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-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 +
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.

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html