[Wien] LDA+U+SOC error

[Peter Blaha]

I don't think anybody can help you with this info.

For sure, yuu cannot do in w2web only this runsp command, but must have 
done also some previous steps in a similar way as on the command line.

This task should work in the same way, both in w2web and at the command 
line, but somewhere there must be a mistake, maybe when generation 
case.inso or case.norb/indmc ????

PS: I hope you did a "save" between steps 4 and 5 ??

Am 02.07.2014 09:11, schrieb liumin:
> Dear Prof . Blaha  and all:
>
>   I have a LDA+U+SOC calculation with wien2k_13.1, I have two different
> methods by using  LDA+U+SOC:
> the first one, I used the command in w2web :runsp_lapw -p -so -orb -ec
> 0.00001 -cc 0.0001 -NI, the task can run successfully.
> However, When I used the command step by step:
>   1 spin pol,
>   2 save,
>   3 initso,
>   4 runsp -so,
>   5 runsp -so -orb, the task has field, It always has the error like this:
>   Error in LAPW1
>   'SELECT' - no energy limits found for atom   8  L= 1
>   'SELECT' - E-bottom   -2.69021   E-top -200.00000.
> I want to konwn which method is the right one in wien2k, and how to
> solve the problem in the second method?
> Thank you very much!
> Best Wishes
>
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671