For sure there can be examples where the old min_lapw is faster, but
experience is that usually run -min is faster than min_lapw.
I have a different opinion about constraining positions. I'm using this
very frequently and have no problems with it.
But: don't be surprised if on these constrained atoms at the end some
forces appear !
On 01/28/2016 02:32 PM, Luis Ogando wrote:
Dear Wien2k community (and specially Prof. Marks),
Is there any situation where the "old" "mini" may present a better
performance than "MSR1a" or this is an almost impossible situation ?
I am working with III-V semiconductors and their heterostructures.
Sometimes I am trying to optimize the heterostructure fixing the atomic
positions in the "thick" layer using the correspondent optimized bulk
values. If I remember correctly, Prof. Marks has criticized this
procedure. Would this significantly affect the heterostructure
optimization ?
All the best,
Luis
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