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
* 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
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
___ Wien mailing list
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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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SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] case.inso
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
[Wien] case.inso, magnetization direction in which coordinate system?
conventional lattice vectors. Only for R lattices, see the notes in the UG. Am 24.05.2012 16:26, schrieb Tom Berlijn: Dear All, I am running a spin-orbit calculation in WIEN2k version 10.1 for systems with 2 different lattices types, namely CXZ and P. My question is, in case.inso, in which coordinate system is the magnetization direction expressed? - conventional lattice vectors - conventional reciprocal lattice vectors - primitive reciprocal lattice vectors - primitive lattice vectors Thanks, Tom ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] case.inso, magnetization direction in which coordinate system?
Dear All, I am running a spin-orbit calculation in WIEN2k version 10.1 for systems with 2 different lattices types, namely CXZ and P. My question is, in case.inso, in which coordinate system is the magnetization direction expressed? - conventional lattice vectors - conventional reciprocal lattice vectors - primitive reciprocal lattice vectors - primitive lattice vectors Thanks, Tom
