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

[Md. Fhokrul Islam]

Hi Prof Blaha,


I tried by removing RLOs from As but I still get the same semicore error in the 1st scf cycle.

I have done many calculations with GaAs before with RLOs for As but I didn't have any

problem.


I also tried with different Rmt, and even a different Cd3As2 structure, but I still get the

same error. Is there any other parameter I should change?



Thanks,

Fhokrul





________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Monday, April 23, 2018 8:57 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

Remove the RLOs from As. There are no semicore As-p states.

--

                                       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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