[Wien] error in hf+so calculaions

Tarek Hammad hammad_tarek at hotmail.com
Sun Apr 4 16:42:29 CEST 2021


Dear wien2k team and users

I successfully ran pbe calculatins

then, I initiate so and I ran so

later I initiate hf and

I ran hf+so calculations this returns:

" STOP error: gmax in case.inhf larger than gmax in case.in2
[1]    Done                          ( cd $PWD; $t $exe 
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop"

I have tried to modify the value of gmax in both inhf and in2 files and 
again "run_lapw -hf -so -p"

but no way. Even, I initiate hf once again after removing the last inhf 
file but no way !!!

Would you help me please.

Thanks a lot for your help.

Tarek Hammad.



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