Re: [Ifeffit] Ifeffit Digest, Vol 54, Issue 15

Hi Eckhard, 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. Cheers, Josh

Message: 1 Date: Wed, 22 Aug 2007 14:21:14 +0200 (CEST) From: s440697@stud.uni-goettingen.de Subject: Re: [Ifeffit] log1.dat & program break To: "Bruce Ravel" , "XAFS Analysis using Ifeffit" Message-ID: <54988.134.76.41.165.1187785274.squirrel@webmail.stud.uni-goettingen.de>

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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, Eckhard

...

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@stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut f?r R?ntgenphysik Friedrich-Hund-Platz 1 37077 G?ttingen Germany