[Wien] lapw2-error with wien2k_03

[Peter Blaha]

> >Might be ghostbands or so. Check the help-file; does it >contain '****'
> >where there should be a floating point number?
>
> Dear Kevin:
>
> I checked the TiO2.help032 file and it did not contain ****. Moreover, it is good when I run the same system of TiO2 using wien2k_01 and wien2k_02 version with the same TiO2.struct file. The error information is :
>
> LAPW0 END
>
>  LAPW1 END
>
> PGFIO-F-231/formatted read/unit=1002/error on data conversion.
>
>  File name = ./TiO2.help032    formatted, sequential access   record = 1565
>
>  In source file outp.f, at line number 181

a) During a "regular" scf run, the subroutine outp.f is called ONLY when
large QTL-B values (and hence most likely "ghostbands") are present.

b) What is in TiO2.help032 at line 1565 ???

c) case.in2 is NOT compatible between WIEN2k_02 and WIEN2k_03. Its FORMAT has
changed!!! Thus you cannot run with identical inputs these two program
versions !!!!

Regards

                                      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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