[CPMD-list] Lame question about functionals.

[Axel Kohlmeyer]

On Mon, 30 May 2005, Jacek Wojdel wrote:

JW> On Mon, May 30, 2005 at 03:25:16PM +0200, Axel Kohlmeyer wrote:
JW> > there is no mentioning of a PW91 keyword in the manual
JW> > or in the sourcecode (dftin.F). so for any of your options
JW> > you should get a warning.
JW> 
JW> Well, unfortunately, unless I'm totally blind, there is no warning in
JW> the output file (at least in the 3.7.2 version). Judging from the

unless you say otherwise, i have to assume, that you use the latest
version. generally, if you have a question, report a problem or a bug, 
you should _always_ state the cpmd version you are using, the platform
you are running on and compiler/libraries that you are using (provided
there are more than one, like on linux platforms).

needless to say, you should really upgrade to the latest version,
especially if you start a new project. there are numerous bugs 
fixed compared to 3.7.2

JW> code in dftin.F, CPMD just fails over to the default values. This
JW> means:

you are correct. most of the cpmd sections print that kind of 
warning now, but i re-checked and indeed the &DFT section does not.
ignoring keywords without a warning is a really bad thing,
so i will try to implement that ASAP.

best regards,
	axel.
[...]
-- 

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Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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If you make something idiot-proof, the universe creates a better idiot.