Not with this information.
On 10/29/2014 09:46 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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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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