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

[Peter Blaha]

Your files look all ok.

a)  Try a different example (eg. fcc Cu or something else very simple).

b) I do not have a Mac, and I do not know if anybody is running wien2k 
directly on a Mac. However, I know that somebody has installed a virtual 
box on a Mac and runs ubunto + wien2k in this box. Of course, this may 
not give you the full power of your Mac.

c) You seem to be familiar with programming anyway. So the only way to 
debug this is to i) either use a debugger, where you can actually see 
how far the code is (setting breakpoints,...) or alternatively, ii) 
putting "print*, 'xxx' " statements into xcpot1.f/lapw0.F and find out 
yourself where the code hangs.

Sorry, but since I cannot reproduce this myself, I cannot help more ....

Peter

PS: Another idea: Compile lapw0 without optimization and possible with 
some debug switch. Remember to do in SRC_lapw0:
make
cp lapw0 ..


Am 22.06.2024 um 20:46 schrieb Yichen Zhang:
> Dear Peter,
> 
> I tried XC_LDA instead of XC_PBE. It still hangs at the same place. I also tried other GGA XC-switches and they all hang the same way.
> 
> A naive guess seems to be the programme gets to the line of “WRITE(6,1540)” in lapw0.F? Then when proceeding further to calculate exchange correlation potential in the sphere, CALL XCPOT1(…), it hangs. It doesn’t seem to make sense...
> 
> Below I attach some relevant files for inspection, just in case there are some mistakes that’s overlooked... They include:
> Makefile and compile.msg for the SRC_lapw0 subdirectory;
> Relavant input files for lapw0, including TiC.in0, TiC.clmsum, lapw0.def, and TiC.struct;
> Terminal output0 of "time lapw0 lapw0.def” execution;
> Outputd from dstart;
> Terminal output for "init_lapw -b -rkmax 6.60 -numk 1000” execution.
> 
> 
> 
> 
> Best regards,
> Yichen

-- 
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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
WWW:   http://www.imc.tuwien.ac.at
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