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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