ABINIT Discussion Forums

hi!!! What I have to put in the .files file to obtain an image file to see it in
a program for molecules visualization????

The .files file is not where this is handled. If you want the wavefunctions, use prtwf 1; if you want the density, use prtden 1; if you want the bond lengths and angles, use prtgeo 2 or prtgeo 3; then, if you want to make pictures of the output, you have to first choose what program you will use for visualization and then process the output appropriately. An easy choice here is to use xcrysden for visualization, this is an open source package which is very nice to use. You will then use the cut3d utility of abinit to read in the wavefunctions or density, depending on what you want to plot, and then output them in xcrysden format. Then, you read in these new files into xcrysden to make pictures.

hi
thanks!!!