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

[Peter Blaha]

What version of ifort compiler are you using ?

With new versions (from 2016 on ?) you need to apply the patch for 
lapwso discussed in the mailing list a couple of times.

On 04/18/2018 02:06 PM, Md. Fhokrul Islam wrote:
> 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
> 
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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