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
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
