[Wien] About the awk version WIEN2K script use

[Gavin Abo]

"Valence corrected forces are needed" most likely means that you need to 
add the Pulay force by setting the FOR switch in case.in2(c) [refer to 
page 123 in the Wien2k 14.2 usersguide: 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf , 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04634.html 
]. However, Prof. Marks can probably better comment on that.

On 11/10/2014 3:28 PM, Hu, Wenhao wrote:
> 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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