Hello Abinit User
I m trying to carry the structural optimization with the following input file (see input file attached). However after running the file .cml files are generated. After third cml file atoms leave their positions and move very far away from each other. They seem to fly away. Total energy becomes positive. Kindly help.
Cheers
Dr Gurinder Singh
atomic positions changes a lot
Moderator: bguster
atomic positions changes a lot
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