[Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF

[Peter Blaha]

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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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