Hello everyone , I am Sudip from Jadavpur university, India. I am currently working with CdTe (Space Group - I41/amd , 141 ; body-centered tetragonal structure) in which each site is equally shared by Cd & Te atoms i.e. occupancy is 0.50 for each element.I am having problem to incorporate the occupancy in the pwscf input file. So , my question is : How to include this occupancy in the ATOMIC_POSITION card or anywhere in the input file? CIF is attached herewith. Thank you in anticipation. Regards.... -- Sudip Kumar Mondal Junior Research Fellow Dept. Of Geological Sciences Jadavpur University
CdTe.cif
Description: CIF chemical test
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