Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

[Dr. K. C. Bhamu]

Thank you Prof Peter
It was 1-P1 sgroup.

Happy New Year !!!

Sincerely
Bhamu





On Mon, Jan 2, 2017 at 1:45 PM, Peter Blaha 
wrote:

> Yes, you should use   H  lattice type.
>
> This avoids rounding problems from non-integer lattice vectors, 
>
>
> On 12/31/2016 02:53 PM, Dr. K. C. Bhamu wrote:
>
>> 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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>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

[Peter Blaha]

Yes, you should use   H  lattice type.

This avoids rounding problems from non-integer lattice vectors, 


On 12/31/2016 02:53 PM, Dr. K. C. Bhamu wrote:

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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--

  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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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
--
.  ."De la cuna a la tumba es una escuela, por eso lo que llamas
   / `' \problemas son lecciones."
  /(o)(o)\   (From the cradle to the grave life is a school so, what you
 /`. \/ .'\  call trouble are lessons)
/   '`'`   \ -- Facundo Cabral, Cuna
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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 !
! e-mail:    !
! phone: +34-985-103491  fax: +34-985-103125 !
++
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015
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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 <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Dr. K. C. Bhamu 
<kcbham...@gmail.com>
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" <delam...@unam.mx<mailto:delam...@unam.mx>> 
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 
<wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 en nombre de Dr. K. C. Bhamu <kcbham...@gmail.com<mailto:kcbham...@gmail.com>>
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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