[Wien] quetion on the increase the K-mesh (using runsp -i 1)

Dong Su Dong.Su at asu.edu
Fri Dec 7 00:03:53 CET 2007


Dear Wien2k developers and users:
After I run the SCF and save the results with SAVE_lapw. I may increase the K-mesh(let us say, from 100 to 10000).
Can I use the command"runsp -i 1"  to run SCF one circle if I am interested in the properties like: electron density, DOS and EELS?
Are there any difference between the result I got with the former method and the result I got from calculation directly from K-mesh =10000?

Thanks


 



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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