Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

2017-01-02 Thread 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

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

2017-01-02 Thread 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

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

2016-12-31 Thread 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

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

2016-12-31 Thread delamora
> 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

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

2016-12-31 Thread 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