[Ifeffit] Ifeffit Digest, Vol 54, Issue 15
joshua jason kas
hebhop at u.washington.edu
Wed Aug 22 14:33:53 CDT 2007
Add the following card to your feff.inp file.
FOLP 2 0.8
Our default overlap is not so good for hydrogen, and 0.8 is the
recommended value given in the documentation. There is some instability in
the calculation of the densities near the nucleus, which in hydrogen,
turns out to be comparable to the total density, and gives negative
densities. I don't know why folp 0.8 helps, but it does.
> Message: 1
> Date: Wed, 22 Aug 2007 14:21:14 +0200 (CEST)
> From: s440697 at stud.uni-goettingen.de
> Subject: Re: [Ifeffit] log1.dat & program break
> To: "Bruce Ravel" <bravel at anl.gov>, "XAFS Analysis using Ifeffit"
> <ifeffit at millenia.cars.aps.anl.gov>
> <549126.96.36.199.165.1187785274.squirrel at webmail.stud.uni-goettingen.de>
> Content-Type: text/plain;charset=iso-8859-1
> Hi Bruce,
> maybe my mail was a little bit confusing. The log1.dat from the attachment
> belongs to the first problem ("negative dens "). I found this message in
> the log1.dat file.
> sincerely yours,
>> I don't know what the lines from the log file mean. As to the program
>> crashing -- Josh addressed this in his email yesterday.
> Eckhard Bosman
> e.bosman at stud.uni-goettingen.de
> +49 (0)551-39-14441
> Raum: E0.104
> Institut f?r R?ntgenphysik
> Friedrich-Hund-Platz 1
> 37077 G?ttingen
More information about the Ifeffit