[Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

[Md. Fhokrul Islam]

Dear Wien2k users,

I am trying to run a bandstructure calculation of Cd3As2 semi-metal with spin-orbit coupling. It works fine without spin-orbit coupling (SOC) but I get the following error wen I turn on SOC .

LAPW2: semicore band-ranges too large
cp: cannot stat \u2018.in.tmp\u2019: No such file or directory
LAPW2: semicore band-ranges too large
(standard_in) 1: syntax error
(standard_in) 1: syntax error
.....
.....

In the mailing list I saw some discussion about 'LAPW2: semicore band-ranges too large error' but those seem to be related to the choice of Rmt or RKmax. But in my case I am using Rmt=2.2 for all atoms and RKmax=7. The output files from both lapw1 and lapwso looks ok but it crashes at lapw2.

Since it works fine without SOC, I am not sure what parameter I should change for SOC calculation.  I would appreciate any suggestion to fix the problem.


Thanks,
Fhokrul


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180418/ec56f9c5/attachment.html>