[Wien] How to choose different planes for electron charge density
Yasir Ali
yasiralikhan_25 at yahoo.com
Mon May 13 06:52:50 CEST 2013
Hi Dear Wien2k users
I am facing a problem. I donot know how to choose a specific palne loke 100, 111, 101 etc for electron charge density plot. The only thing o know is that in case.in5 i can edit following lines
_____________________________________
1 1 1 2 # x, y, z, divisor of origin
1 0 0 1 # x, y, z, divisor of x-end
0 0 1 2 # x, y, z, divisor of y-end
_____________________________________
I donot know which plane is represented by these lines and to choose 101,100 etc how can i modify these lines.
My second question is about how to control number of atoms in electron density plot. I always obtain only 4 or 5 atoms in each plot. I want more atoms in this plot.
Thanks.
Yasir Ali
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