[Wien] About the awk version WIEN2K script use

[Laurence Marks]

I am on travel so can only give an incomplete answer. I can think of three
possibilities:
a) You have no free atoms. Unlikely for a supercell unless you edited
case.inM.
b) run_fsm did not change case.in2(c) to FOR as Gavin said. Possible script
bug, please check case.in2(c).
c) Lower/upper case problem. Wien2k is Unix, so requires them to be
different unlike windows. Sometimes OSX is installed with windows default,
as discussed previously on the list.
On Nov 11, 2014 1:03 AM, "Gavin Abo" <gsabo at crimson.ua.edu> wrote:

>  "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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