[Wien] ghost band

[Yeoh Yen Fun]

Dear all,

I am newer for Wien2k. I had read the Wien2k code introduced by S. 
Cottenier. In chapter 6 for linearization energies, I don’t understand 
why LO is added in case.in1 file (in what case we should add the LO), 
and how to define the energy for this LO. Can anyone explain to me?

Currently I tried to run an interface LiTaO3/RuO2. Everything was fine 
during initialization. When come to scf calculation, the dayfile message 
shown: /INFO: K-LIST in CLMSUM changed in MIXER xxx /after Lapw1,and 
QTL-B value shown after Lapw2.The calculation was then stop with message 
“lapw2 crashed!” at cycle 2. In this case I used RmtKmax 5 with Kmesh 
50. I understand that we can ignore the K-list message in cycle 1. So I 
presume that the ghostband have caused the problem (QTL-B value >5%). 
Thus, I tried to change all E-parameter from 0.3 Ry to -0.04 Ry, which 
is 0.2 Ry below the Fermi Level and rerun the scf. But it doesn’t help. 
The same error occurred again. I tried to switch “in1new 5”, but this 
time the calculation even stop at 1^st cycle. Then I tried to reduce the 
mixing factor from 0.1 to 0.01, with restart the dstart. The calculation 
then stopped at cycle 4 after LAPW1, with empty error file. I have tried 
to determine the problem for a long time without success. Anyone can help?
Another thing I want to note here is I found that there is no core for 
Lithium, where from case.scfc file, I noticed that the core for Lithium 
is 0.0000Ry. I am not sure whether this is the cause for the problem or 
not. Did anyone face the same problem before? I would appreciate for 
your suggestion.

P/s: attached is my structure file.

Thanks in advance.

Regards
Yen Fun
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