Dear friends, In a *cif* file attached below, two different atoms have same atomic positions with occupancy of 0.5. Due to this i am not able to generate *scf.in <http://scf.in>* file from cif2cell program. Please help me.
N1 N 1.0000 1.0000 0.21657(2) 0.36(10) Uani 0.5 6 d S T P C 2 C1 C 1.0000 1.0000 0.21657(2) 0.36(10) Uani 0.5 6 d DS T P A 1 -- Thanks and Regards, K.Krishna PhD Student, MSE-Department IIT Kanpur India
c5cc10455f2.rtf
Description: RTF file
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