Re: [Wien] dftd3 in wien2k_14

[Gavin Abo]

WIEN2k 14.2 had a dftd3 bug [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14330.html 
] that might be the cause of that.  Did you try WIEN2k 16.1, which has 
the fix for dftd3?


On 12/30/2016 7:21 AM, Guangqian Ding wrote:


I am running wien version 14 on a machine of type DELL with operating 
system Fedora, fortran compiler 2013 and math libraries mkl


The purpose of my calculations is to test the dftd3 bandstructure 
dispersive correction in Wien2k.


According to the userguide, I download and compile the dftd3 code, and 
copy the executable dftd3 to wien2k directory.


The program stops error when I execute "run_lapw -dftd3", and it did't 
give me any error information, the execute result is like:


[qindan1@localhost zrs2]$ run_lapw -dftd3
 LAPW0 END

>   stop error

However, when I test the dftd3 code, it seens like execute successfully,

[qindan1@localhost zrs2]$ x dftd3
0.669u 0.008s 0:00.67 98.5% 0+0k 0+24io 0pf+0w
[qindan1@localhost zrs2]$

Thus, I don't know what is the prolem with the dftd3 code, Is there 
anyone encounter the same question?


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Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

[Víctor Luaña Cabal]

On Sat, Dec 31, 2016 at 08:36:56PM +0530, Dr. K. C. Bhamu wrote:
> Thank you Dr. Delamora
> 
> The parent compound is AB2 type with space group 194.
> 

Bhamu,

Using just that information and the Bilbao crystallographic server
(http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list)

Wyckoff Positions of Group 194 (P63/mmc):
There are positions of multiplicity 2, 4, 6, 12, and 24.

The 2/4, 6/12, and 12/24 are coherent with your specifications, and
there are several ways to select each.

Best regards and have joy and success in 2017,
  Víctor Luaña
--
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|  |'`'`|  | is the most important step in education."
 \/`'`'`'\/  -- adapted from Adam Steltzner, 2016 (ElPaís)
==(((==)))===0===+===
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
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! phone: +34-985-103491  fax: +34-985-103125 !
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Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

[delamora]

Yes, but you are doing something to it and you are changing it in some way that 
brakes the inversion...

Again, there is not enough information

Pablo


De: Wien  en nombre de Dr. K. C. Bhamu 

Enviado: sábado, 31 de diciembre de 2016 09:06:56 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

Thank you Dr. Delamora

The parent compound is AB2 type with space group 194.

On 31-Dec-2016 8:31 PM, "delamora" > 
wrote:

You are not giving enough information, it is not clear what is given by the 
program and what you are commenting, what space group do have?

An hexagonal does not need to have inversion, BN is one example



De: Wien 
>
 en nombre de Dr. K. C. Bhamu >
Enviado: sábado, 31 de diciembre de 2016 07:53 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

Dear Prof. Peter
During the initialisation of a functionalised hexagonal 2D structure, I am 
getting the below message.

SPACE GROUP DOES NOT CONTAIN INVERSION
 Angle Gamma is exactly 120. degrees.
 If this is supposed to be a hexagonal lattice, STOP and put  H  lattice type
 alpha(3) .gt. 91.0; reset to 90.1
0.0u 0.0s 0:00.01 0.0% 0+0k 0+224io 0pf+0w


Is this a type of error? Should I put "H" lattice type of may continue?


Wishing you all a very Happy New Year!!!

Cheers ...!!!

Sincerely

Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

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Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

[Dr. K. C. Bhamu]

Thank you Dr. Delamora

The parent compound is AB2 type with space group 194.

On 31-Dec-2016 8:31 PM, "delamora"  wrote:

You are not giving enough information, it is not clear what is given by the
program and what you are commenting, what space group do have?

An hexagonal does not need to have inversion, BN is one example


--
*De:* Wien  en nombre de Dr. K. C.
Bhamu 
*Enviado:* sábado, 31 de diciembre de 2016 07:53 a. m.
*Para:* A Mailing list for WIEN2k users
*Asunto:* [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

Dear Prof. Peter
During the initialisation of a functionalised hexagonal 2D structure, I am
getting the below message.

SPACE GROUP DOES NOT CONTAIN INVERSION
 Angle Gamma is exactly 120. degrees.
 If this is supposed to be a hexagonal lattice, *STOP and put  H  lattice
type*
 alpha(3) .gt. 91.0; reset to 90.1
0.0u 0.0s 0:00.01 0.0% 0+0k 0+224io 0pf+0w


Is this a type of error? Should I put "H" lattice type of may continue?


Wishing you all a very Happy New Year!!!

Cheers ...!!!

Sincerely

Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

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[Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

[Dr. K. C. Bhamu]

Dear Prof. Peter
During the initialisation of a functionalised hexagonal 2D structure, I am
getting the below message.

SPACE GROUP DOES NOT CONTAIN INVERSION
 Angle Gamma is exactly 120. degrees.
 If this is supposed to be a hexagonal lattice, *STOP and put  H  lattice
type*
 alpha(3) .gt. 91.0; reset to 90.1
0.0u 0.0s 0:00.01 0.0% 0+0k 0+224io 0pf+0w


Is this a type of error? Should I put "H" lattice type of may continue?


Wishing you all a very Happy New Year!!!

Cheers ...!!!

Sincerely

Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952
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