[Pw_forum] problem about ibrav no.

2011-09-28 Thread 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"  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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[Pw_forum] problem about ibrav no.

2011-09-27 Thread amar shugani 
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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