[Wien] SCF stop!
Lyudmila Dobysheva
lyu at otf.pti.udm.ru
Wed Mar 16 13:07:32 CET 2005
> attached are the .struct and .in1 and in2.
> they ran very well in my previous computer with wien2k_03. but they always
> failed in my new computer with wien2k_05. the scf stops at lapw1 of the
> first cycle.
I used your files with WIEN2k_04.9 (Release 21/09/2004), everything was o'k.
Maybe somebody will try wien2k_05, but nevertheless: (again) more information
needed.
What say files case.dayfile, case.output1, lapw1.error?
Try also "x lapw1" directly in the terminal, not in the batch mode. In my
computer this sometimes gives more information on the error.
Best wishes
Lyudmila Dobysheva
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