[Wien] WIEN2k bug report (SRC_lapwso/atpar.f)

[Peter Blaha]

Dear Dr. Koichi,

Thank you very much for your report.

I can confirm that your findings and suggestion is correct.

So far, we used ALWAYS the APW/LAPW setting of the first atom and l=0.

However, I guess in practically ALL cases, the default input case.in1
would have worked correctly.

Problems occur, if you manually select "LAPW" for the l=0 channel of the
first atom, (but not for the p-channels), because of incompatibilities
of lapwso and lapw2.

In any case, I recommend the change indicated below and I'll update my
source.

Thanks
Peter Blaha

Am 29.01.2013 11:32, schrieb Kitahara Koichi:
> Dear Prof. Blaha,
> 
> I've found a minor bug in SRC_lapwso/atpar.f code.
> 
> At the line 292,
>      call abc_r(jatom,L,p,dp,pe,dpe,pei,rmt(jatom),isi,lapw)
> it passes `lapw' switch for jatom=1 & l=0 to abc_r routine.
> 
> It should be that of the corresponding atom & l as
>      call abc_r(jatom,L,p,dp,pe,dpe,pei,rmt(jatom),isi,lapw(l,jatom))
> 
> Best regards,
> Koichi Kitahara
> ----
> Department of Advanced Materials Science
> Graduate School of Frontier Sciences
> The University of Tokyo, Japan
> E-mail: kitahara at phys.mm.t.u-tokyo.ac.jp
> 

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671