[Wien] initso_lapw run time error

[Jian ZHOU]

If I remember correctly, please check you case.ksym file. It is empty.
I have the same problem before.

My solution is to copy case.struct to case.ksym and then run:  x kgen -so

However, I am not sure which case.struct file should be used, the origin
one?
or the structure with SOC? or both are OK?


On Thu, Apr 12, 2012 at 11:40 PM, Hena Das <hd249 at cornell.edu> wrote:

>  Dear All,
>
> I am using Wien2k version 11.1 compiled in a 64 bit linux machine with
> ifort compiler (version 11.1) and mkl math libraries. I want to do a scf
> calculation using SO interaction. I have done the scf calculation without
> SO interaction first and it runs perfectly. Then I save the results of the
> scf-cycle with the command save_lapw and run initso_lapw to create the
> necessary files for scf calculation with SO interaction. The case I am
> working on require spin polarized calculation, therefore I allow symmetso
> to create new symmetry if required and it creates a new .struct file. The
> program runs perfectly upto this point, but when I accept the new symmetry
> and try to generate new k-point mesh the program stops and give me the
> error "kgen XML parse exception: <unknown>:1:1: syntax error". I also tried
> with the cos2.struct file, which is available in the Wien2k example
> directory, but ended up with the same error.
>
> Please help me to solve this problem.
>
> Thank you in advance.
>
> Regards,
> Hena Das
>
> Status: Research Associate
> Institution: Cornell University
>
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