If it just says "xc-potentials inside spheres", it is probably NOT
in fftw, but it hangs in xcpot1 (xc-potential inside spheres).
I've never seen ths before.
Quick test: change case.in0 and use XC_LDA instead of XC_PBE
Does it run ?
Regards
Am 22.06.2024 um 12:09 schrieb Yichen Zhang:
Dear Peter,
Thank you very much for the suggestions.
1) I installed it from some precompiled library. Specifically, it was fftw
3.3.10_1 installed through homebrew on Mac
(https://formulae.brew.sh/formula/fftw). Should I try compile a fftw library
from source and link + include it to the Makefiles?
2) Thank you for pointing out the buffered mode. I changed in lapw0.def from
unit 6 to 66. Somehow it didn’t work and gave out an error message at the
terminal that starts with:
**************
At line 800 of file inputpars.F (unit - 65, file = ‘fort.65’)
Fortran runtime error: End of file.
**************
It directed to where the programme reads nonlocal vdw potential at line 800:
read(65,’(/,/)’,err=115). I don’t quite understand why file 66 and 65 would
conflict here. Anyway I just tried changing unit from 6 to 67 or 96. Both
seemed to work. The displayed result on the terminal screen is the same as
previously written to the output0 file. So for this sequential testing with
unit 96 or 67 for ouput0, the last line is still
*************
XC-potentials inside spheres (XCPOT1)
*************
It seems hanged at the same place?
So I guess my next step is to compile a fftw library on my system from source
and recompile wien2k to see? Should I pay attention to which version of fftw to
use? Any further suggestions?
Sorry this is my first time using the mailing list. I saw this button at the
right bottom of the webpage of Reply via email to so proceeded from there.
Sorry if this reply does not get to be posted properly online.
Best regads
Yichen
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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