[Wien] Errors in LAPW2 for HfN calculation

[Peter Blaha]

I changed the tolerance for QTL-B errors between these versions, so it
is possible that one runs and the other stops (but with an "regular error",
not a read-error in case.help).

In any case, inspect the files (eg. the help file) and look for which atom and
l the problem is. Then readjust the E-parameters in case.in1

PS: We recommend to upgrade to ifort 9. I do not recommend the pgi compiler.

> Thank you for your help.  I had previously tried changing 0.3 to 0.8 and tried again today without any success.  However, I then tried again on a different computer running Wien_05.3 and after making this adjustment the scf ran to completion.  So is this likely to be a compiler problem (one version compiled using PGI 6.0, the other IFC 8.1), a bug in the code?  Or anything else?!
> 
>  
> 
> The hfn.struct file was generated in w2web and STRUCTGEN on both computers and both gave an R0 value of 0.00010000.
 
I just tried it again. When you specify just the name of the element in a new
case (correctly as Hf), it puts a smaller R0.  
 


                                      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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