Dear Prof. Gerhard and other,
Sorry for the delay in response. One of our members already discussed this
on the mailing list so I was doing some test to make sure about the
authenticity of the calculation.
The origin of the issue is from this thread:
what does it mean
" the program do not produce the exact relaxed structure on the optimized
lattice parameter" ?
what is wrong ?
how did you decide that it is wrong ?
where do you have your initial parameters from ?
what material do you calculate ?
read the last question first !
Ciao
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