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 <pbl...@theochem.tuwien.ac.at> wrote: > 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 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 >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > 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/wi > e...@zeus.theochem.tuwien.ac.at/index.html >
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