[Wien] total DOS error message

[Peter Blaha]

On Tue, 19 Oct 2004, Sergio L. Palacios Diaz wrote:

> Hello Wien2k users!
> 
> When I try to calculate total DOS for fcc-Fe using w2web I get the
> following error message for SPIN UP case. However, when I do the same
> for SPIN DOWN everything works fine. I am puzzled.
> 
> 
> PGFIO-F-231/formatted read/unit=4/error on data conversion.
>  File name = vol_3.66.qtlup    formatted, sequential access   record = 1346
>  In source file tetra.f, at line number 171
> 0.020u 0.000s 0:00.00 0.0%	0+0k 0+0io 161pf+0w
> 
> How can I fix this problem?

With the little info it is difficult to guess. You need to look into
the qtlup file (at line 1346 !!). does it look ok ?

Same error when you repeat   x lapw2 -qtl -up ??

Could it be that you go to high energies and some "ghostband" occurs at
high energies which gives  ***** in the partial charges,....



                                      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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