Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

2016-12-31 Thread delamora
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

[Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

2016-12-31 Thread 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;

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

Re: [Wien] SPACE GROUP DOES NOT CONTAIN INVERSION

2016-12-31 Thread 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:

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] dftd3 in wien2k_14

2016-12-31 Thread 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