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
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
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
>
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.m
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
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