[Wien] lapw2 error

[Gavin Abo]

I don't see a "save_lapw" step between "runsp_lapw -p" and "initso_lapw" 
[ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05130.html 
].  Without save_lapw, maybe there is some mixing of non-SO and SO files 
that lead to the error, because when I started with just your struct 
file and did:

init_lapw -b -sp -numk 2500
initso_lapw (default settings and no RLOs)
runsp_lapw -p -so

it seemed to run fine without the reported error for the 8 cycles that I 
tested it for.

On 10/29/2014 2:46 AM, Wanxiang Feng wrote:
> Dear Prof. Blaha,
>
> I used Wien2k_14.2 to calculate the electronic structure of LaSbTe3 
> with the spin polarized case and SOC.  The standard flow is:
>
> init_lapw -b -sp -numk 2500
> runsp_lapw -p
> initso_lapw
> runsp_lapw -p -so
>
> The "runsp_lapw -p" can normally finish, but the "runsp_lapw -p -so" 
> always gives a error "L2main - QTL-B Error".
>
> I have searched the mailing list and tried many times to adjust the 
> linear energy of every atom, but I never succeeded.
>
> Attachment is the structure file, could you help me to find out the 
> reason?
>
> Thanks in advance.
>
> W. Feng
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