Re: [Wien] case.inso

[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.

___ 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
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

Re: [Wien] difference between Wien2k tar file and wien2k executable file

[Gavin Abo]

Not really.  If the executables are used, the path of the compilers, 
which are usually set by you in .bashrc, for Linux environment should 
not be needed.  Therefore, they are not detected.  Regarding the 
libraries, it depends on whether the executables were built by the 
compiler statically or dynamically.  I don't remember, but I believe the 
package with the executables was built statically.  If the executables 
were built statically, the libraries do not have to be detected as they 
are built directly into the executables [ 
https://en.wikipedia.org/wiki/Static_build ].  If the executables were 
built dynamically, the Linux environment usually detects the Linux 
libraries automatically as long as the packages for the libraries are 
installed, but the path for the Fortran libraries usually has to be set 
manually (in .bashrc).  If the libraries are not installed or it cannot 
find the libraries in the PATH, you can get errors like "error while 
loading shared libraries" [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11434.html 
].


Of note, the Intel link advisor [ 
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor ] 
can generate a set of compiler settings for a static or dynamic build by 
selecting the corresponding item in the drop-down list for "Select 
dynamic or static linking".


On 12/27/2015 12:19 AM, Dr. K. C. Bhamu wrote:

Thank you Dr. Gavin.
It means if we dont no the path of compiles and libraries it detects 
automatic. Am I right?


Sincerely
Bhamu

On Sat, Dec 26, 2015 at 9:36 PM, Gavin Abo > wrote:


The first one, the tar package, contains the source code, but it
has no executable files.  The source code can be compiled to
create executable files (32 bit or 64 bit).

The second one, the executable package, contains the executable
files (only 64 bit), but it has no source code.  The executable
files can be used by some users that are not able to compile
WIEN2k (for reasons such as they don't have the compilers or don't
know how to use a compiler).

On 12/25/2015 10:24 AM, Dr. K. C. Bhamu wrote:

Dear Prb Blaha

What is the difference between Wien2k tar file and wien2k
executable file?

Sincerely

Bhamu

___
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

Re: [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-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Tarek Hammad 

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 
 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

>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.

___ 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 
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
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

Re: [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-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Tarek Hammad 


*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 
 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


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.

___
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] A basic question on QTL-B

[Hu, Wenhao]

Hi, all:

I have a quick question about the QTL-B. In the past, I met this error for many 
times and usually it indicates the existence of ghost band. According to the 
message that "QTL-B VALUE .EQ. XXX !!”, it should be some parameter derived 
from QTL. But what is the concrete definition of QTL-B? I can’t find the answer 
anywhere (maybe I’m just careless). Can anyone tell me about that?

Best,
Wenhao


___
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