[Wien] convert clmsum to gaussian cube

[Peter Blaha]

a) Do you know that xcrysden can do 3d plots ?
    you can also save the 3d-rho data and eventually convert them later 
to your format.

b) Otherwise you need to do this yourself. lapw5 writes rho in a plane
    and you have to write a script that produces eg xy-planes through 
the unit cell with varying z-parameter and collects all rho-planes into 
the desired format.

c) clmsum does NOT contain rho (x,y,z), but in a semianalytic 
representation.

Yurko Natanzon schrieb:
> Dear Wien2k users and developers,I'm trying to convert the total charge density file (case.clmsum) tothe Gaussian cube format in order to plot the isosurfaces of chargedensity in 3 dimensions. My first question is if anybody has tried todo this and can share the code with me? Or maybe it is alreadyavailable in wien2k distribution, but I somehow haven;t noticed it?
> If not, then I kindly ask you to tell me, how the data is written inthis file? this is a fragment of code of how data is written in thecube file:
> for (ix=0;ix<NX;ix++) {      for (iy=0;iy<NY;iy++) {         for (iz=0;iz<NZ;iz++) {            printf("%g ",data[ix][iy][iz]);            if (iz % 6 == 5)               printf("\n");         }         printf("\n");      }   }
> where can i find NX, NY and NZ in clmsum file? And is the order ofloops the same or differs?
> or... maybe it is possible to modify lapw5, so it writes all the 3Ddensity into .rho format, not just a surface?
> will be gratefull for any suggestions
> Yurko
> -- Yurko (aka Yuriy, Iurii, Jurij etc) NatanzonPhD studentDepartment for Structural Research (NZ31)Henryk Niewodniczański Institute of Nuclear PhysicsPolish Academy of Sciencesul. Radzikowskiego 152,31-342 Krakow, PolandE-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com_______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien