I have basically two questions to ask. I will like to mention that I
have gone through the related previous questions and their answers on
registered users site. I will be highly obliged if you could kindly
spare some time to go through the following two queries.
1.) I was doing c/a optimization
I would not bother too much about B', but B is changing by 20 %, which is too
much.
You have to analyse your data to find out where your error is. Maybe in one set
of
calculations you have not got the optimized c/a ratio (and corresponding
energy) for
each volume ???
PS: 5 points are probably
2 matches
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