[xcrysden] (no subject)
tone.kokalj at ijs.si
Mon Nov 8 19:36:12 CET 2010
On Tue, 2010-11-02 at 18:38 +0000, Ariadna Blanca Romero wrote:
> Hallo everybody
> I was doing a polarized calculus in CRYSTAL06, and when I wanted to
> look the spin density plot (2D) for alpha states I got negative and
> positive values in the thermometer map. That confused me, because I
> know it happen if I do a spin difference (alpha-beta), isn't it???.
> I will be very grateful for your help.
Would you send me the crystal fort.9 file, and some description of the
steps you followed to so that I can reproduce such a behavior.
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
(tel: +386-1-477-3523 // fax:+386-1-477-3822)
Please, if possible, avoid sending me Word or PowerPoint attachments.
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