Dear Prof. Blaha and Prof. Marks,
Thank you very much for your suggestions, I will try them and will let you know
of the progress.
Sincerely yours,
Yevgen.
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Dear Prof. Blaha,
Dear users of WIEN2k,
I have several questions on how best to perform optimization procedure for the
following problem:
I have a system with 96 atoms (it is relatively big in order to accommodate 1%
of Mn in GaAs), which I refer to as System 1. The other system is the same
A complex question, without a completely simple answer.
First, both optimization methods are sensitive to the parameters being
used, for instance the number of k-points, TEMPS versus TETRA, how good
the RMTs are as well as which version you are using. While you do not need
these to be perfect,
Some additional comments from my side:
It is probably useless to run this first without spin-polarization.
GGA+U for Mn is probably a must.
As mentioned by L.Marks, TEMPS with 2-4 mRy will always help.
Then start out system 1 (since it is the easier one) and checkout how it
behaves.
runsp
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