[Wien] job submission script for grid engine

2012-10-19 Thread tas...@affinity-science.com
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

[Wien] Wien Digest, Vol 83, Issue 5

2012-10-19 Thread Peter Blaha
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