[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-bounces at zeus.theochem.tuwien.ac.at> en nombre de Dr. K. C. Bhamu <kcbhamu85 at 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" <delamora at unam.mx<mailto:delamora at 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-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> en nombre de Dr. K. C. Bhamu <kcbhamu85 at gmail.com<mailto:kcbhamu85 at 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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