[xcrysden] Charge Difference Maps for CO/Pt vs CO/Ru

[Nicholas Dimakis]

Hello

I am trying to plot Charge Difference Maps for CO/Pt vs CO/Ru using
xcrysden. The calculations are via crystal09. It looks that crystal
executes the first *map-1.d3 file with no problems but the *map-2.d3 gives
an error as "error reading unit 25". I found out that the problem has to do
by editing the second script and changing anything in section COORDINA.
Also fort.25.A and fort.25.B are generated in the tmp location.

I had used xcrysden in the past for CO/Pt and CO/PtRu alloys with no
problem. However, the structure of the two files was the same (Ru atoms had
replaced the Pt in the same positions).

Thank you.

-- 
Nikolaos Dimakis
Associate Professor and Interim Chair
Department of Physics and  Geology
University of Texas-Pan American
1201 W. University Drive Edinburg, TX 78539-2999
Phone: (956) 380-8761
Fax:(956) 381-2423
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