[Wien] init_lapw -nodstart and mBJ

[Peter Blaha]

This is the expected behaviour.

Why would you run   init_lapw ... -nodstart again ?

It rewrites ALL  input files (except the density of the last scf cycle). 
Thus your mBJ setting are overwritten and you do another PBE calculation.

In essence, you have to run again   init_mbj   after init_lapw .. -nodstart.

In addition, be careful when using -prec 2/3:   it will eventually reset 
the RMTs (to make them smaller than 2.3), thus your old old density 
(clmsum,..) will be on a different radial grid and incompatible with the 
new struct file.

Regards

Am 25.10.2023 um 15:07 schrieb Mikhail Nestoklon via Wien:
> Dear wien2k community,
> I encountered strange and unexpected problem.
> If I try to use init_lapw -nodstart with mBJ calculations, the results 
> are quite strange.
> On bilk Si, init_lapw -prec 1n and converge mBJ in Koller 
> paramerization, the gap is 1.151 eV.
> Next, init_lapw -prec 2n -nokshift -nodstart and run_lapw gives 0.599 eV.
> If I init_lapw -prec 2n -nokshift from scratch and converge mBJ in 
> Koller parametrization, I got 1.150 eV
> Similar problem with similar numbers is with -prec 3n.
> Is there some limitation in using -nodstart not mentioned in UG (e.g. 
> incompatibility with mGGA) or I am doing something wrong?
> WIEN2k version is 23.2.
> Thank you in advance.
> Sincerely yours,
> Mikhail Nestoklon
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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