[Wien] lapw2 error

[Wanxiang Feng]

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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