[Wien] spin polarized troubles in wien2k

atlino atlino at macbeth.if.usp.br
Mon May 31 18:34:03 CEST 2004


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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

Dear P. Blaha
We have problems in executing the program run_lapw -so for any structure.
Please help us. We used the steps suggested by the wien2k user's guide:
1) the case.struct was used in the mode RELA
2) init_lapw
3) run_lapw (the convergence was obtained after few iterations)
4) initso_lapw
5) run_lapw -so -ec 0.000001

The lapw0 and lapw1 are completed. After appears the following message:
forrtl: severe (59): list-directed I/O syntax error, unit 5, file case.inso.

What may be happened?

Thanks
A. T. Lino







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