[Pw_forum] XCrySDen scripts

[Silviu Zilberman]

Hi,

I am trying to plot many molecular orbitals with xcrysden, in an 
automated fashion. I adapted the script 'plot_all_MO.sh 
<http://www.xcrysden.org/doc/prog/plot_all_MO.sh>' that is on the 
software web site, and it works fine. However, is I want to plot iso 
surfaces with positive and negative values then it becomes more 
complicated. Some of the molecular orbitals do not change sign and in 
that case specifying a threshold for (say) negative values yields (not 
surprisingly) an error message, saying that the threshold value is out 
of range.

Is there a way to get in the xcrysden script the minimal and maximal 
values of the density? If I have it, then it seems quite easy to modify 
the script to fix this problem.

Thanks, Silviu.