Hello,
I wrote a simple script to submit wien2k's parallel job into grid
engine queueing system. I suppose it works without errors,
but I don't have a sufficient testing environment now(only single node).
so, I would appreciate if anyone could check the following and fix if it
's wrong.
Thanks
Onsite PBE0 or full hybrids (YS-PBE0) ?
Crystal uses full PBE0 !
Check :qtlyou should find the orbital occupation (and compare it with
crystal)
(mind any local rotation matrix !)
Also: PBE0 calculations depend often on the starting density. Did you perform a
standard GGA calculation first
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