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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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