[Wien] SCF stop!

[george bush]

Pro. Blaha,
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.

yushan
Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> > > the memory is 4Gb, and I find in every calculation about 3.8 Gb was used.
> > > the swap memory is also 4Gb, it seems it is always free. I think , total 8
> > > Gb will be enough for my calcualtion with about 40 atoms.

I do not understand why you need 4 Gb of memory for a calculation with 40 
atoms ? This is more than unusual !

As was mentioned before, we need information in order to help you. 
Do you have inversion symmetry (in1 or in1c file ?) 
What are your sphere radii ? What is your RKmax ???

P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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