[CPMD-list] Address Error?

[Erik Santiso]

You're right. I added the local exchange part later, but it still gave me the same error. The problem with using FUNCTIONAL xxx is that the program always seems to choose the Pade functional for the local XC. The program from Dr. Vanderbilt uses PZ for the local correlation.

I can send you the PP files (not to the list) if you want to give it another try. They're about 180kb total. Thanks a lot!

Erik.

--------------------------------------------------------
I've taken a vow of poverty. To annoy me, send me money.


> Hi
> 
> I couldn't reproduce your errors. However, I only
> tested it with normconserving PP, not USPP's.
> Anyway, I strongly advice you to use the
> FUNCTIONAL xxx
> keyword to specify the functionals. This way
> you can be sure that you are using a meaningfull
> combination of x and c functionals.
> The functional you have specified in your first
> mail for example is missing a local exchange part!
> 
> Juerg
> 
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 1 635 4491
> Physical Chemistry Institute   FAX   : ++41 1 635 6838
> University of Zurich           E-mail: hutter at pci.unizh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
> 
>