[Wien] About the awk version WIEN2K script use

Hu, Wenhao wenhao-hu at uiowa.edu
Mon Nov 10 23:28:17 CET 2014


Thanks Peter. This problem is resolved by installing gawk. And also thanks Martin, it's good to know about the difference between gawk and BSD gawk.

But I met another problem at the moment. After two scf cycles, I got a message saying that:

"'Mixer' - Valence corrected forces are needed"

in the "mixer.error" file. As I said, I'm doing a fixed spin momentum calculation with structure optimization(MSR1a mode). The crystal structure I'm looking at is a Nickel doped 2x2x2 SiC supercell. I appreciate any comments.

I don't know what file is related with this problem. So let me know what file you think will help to locate the error. I'll post them later.

Best,
Wenhao
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