Dear Prof. Gavin, Thanks a lot for your help. It is working now. However, I have two more queries.
After x optimize with the struct file a message comes as SPACE GROUP CONTAINS INVERSION * alpha(3) .gt. 91.0; reset to 90.1. *However, the struct file remains the same after this message. Hence, should we ignore the message? Also, should we run x optimize with diff volume with a:b:c = constant prior to 4D optimize? with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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