[Pw_forum] problem about ibrav no.

[GAO Zhe]

I do not know whether your structure was right or not unless you provide the data base of MoSi. However, you can determine the strcutre by CELL_PARAMETER and ATOMIC_POSITIONS, which can be obtained by the utility, spacegroup, in ELK/Exciting code according ICSD.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-09-28 14:27:48,"amar shugani" <amar.shugani at gmail.com> wrote:
Respected sir,
                    my compound is molybdenum disilicide .when i am putting ibrav no. 7 correct structure is not forming when i am giving 6 structure is same as given on crystal structure site but MoSi2 is bct for which ibrav no. is 7
                   sir,guide me about this and tell me whether my input file and structure is correct or not
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