[Wien] initso_lapw run time error

[Hena Das]

Thank you Jian ZHOU for your reply. I used WIEN2k_07.2 before, there I do not need to copy case.struct to case.ksym, the initso_lapw generates the k-point mesh. Is it a problem of the new version?
________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Jian ZHOU [zhoujian at gmail.com]
Sent: Friday, April 13, 2012 1:26 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] initso_lapw run time error

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<mailto: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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