[CPMD-list] visualization of orbitals

[C. Klein]

Hello, 

thanks to Jan-Willem Handgraaf for some suggestions concerning my
problem with the wavefunction output. However, the problem is not yet
solved. I have no problem writing the densities, but as soon as I want
to write the wavefunction, cpmd will finish with a segmentation fault. 

Any ideas are appreciated....

So long, Christian

........................
This works:

RHOOUT BANDS
3
3
4
5

and this will crash:

RHOOUT BANDS
3
-3
-4
-5

(the input is otherwise identical; I am using methane as a test case)



-- 
Dr. C. Klein; cklein(at)pharma.anbi.ethz.ch
Dept. of Applied Biosciences, Pharmaceutical Chemistry
Swiss Federal Institute of Technology / ETH Zuerich
Winterthurerstr. 190
CH-8057 Zuerich
Phone: +41 1 6356062
FAX  : +41 1 6356884