[Wien] a problem in the extended DOS above fermi level
Dong Su
Dong.Su at asu.edu
Thu May 15 06:55:22 CEST 2008
Dear Wien2k Users:
I updated the wien2k to V8.1 recently. I run several cases in the new version of wien2k.
However, the DOS of these cases are limited only to 10 ev above the Ef.(with Ef=3.0-5.0) At the last version of wien2k, I could get DOS up to 40eV with the same parameters. There were no problems during initialization and scf running. This problem happened in all cases I run, like TiC .....
I have tried to increase the Emax to 5.0(in a case even to 15.0)in case.in1, which does not help.
I suppose the problem is from compiling or some setups of our parallel computing system(I am using a qsub *** method to do the calculation.)
Could you please give me some possible reason of this problem?
Any suggestions are appreciated.
Dong SU,Ph.D
Dept. Of Physics, Arizona State University
P.O. Box 871504
Tempe, Arizona 85287-1504
Phone: 480-965-6327
Fax: 480-965-7954
E-mail: dong.su at asu.edu
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