Visualize Guassian cube files |
- Date: 2005/01/20 22:36
- Name: zhufeng
- Dear openmx users:
When I use gOpenMol(latest version) to visualize the Guassian cube files generated by openmx, some errors are reported by gOpenMol:
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*********************************************************
* Convert a 'cube' output from Gaussian94/98 into the *
* plot format known by gOpenMol (or SCARECROW). *
* *
* Leif Laaksonen (CSC) 2003 *
* Email: Leif.Laaksonen@csc.fi *
* Version: 23/09/03 *
*********************************************************
The CUBE file is from a Gaussian98 calculation
The CUBE file contains the gradient!
The CUBE file contains the Laplacian!
Gradient norm is calculated from the CUBE file gradient!
Input file: '/home/houzf/openmx1.6/nanotube/ctube.lumo0_0_0_r.cube'
Output file (plot file): '/home/houzf/openmx1.6/nanotube/ctube.lumo0_0_0_r.plt'
Coordinate file (in CHARMM 'crd' format): '/home/houzf/openmx1.crd'
Title in file (job title):
SYS1
SYS1
Number of atoms: 36, x-, y-, z-origin (in Anstrom): -2.099102,-1.211837,0.065991
Number of points: 100, in direction (x,y,z) 0.132033 -0.076230 0.000000
$ERROR - first input has to be pure x-axis (y: -0.076230 , z: 0.000000)
------------------------------
What I calculated is the (9,0) carbon nanotube. When I use the example file (C60.dat) to calculate the C60, and then use gOpenMol to visualize the cube files, similar errors also occur. I visualize the cube files according to the steps shown in the manuals of gOpenMol.
Because these errors, the *.plt files can't be generated by gOpenMol. Finally I can't get the coutour pictures.
I would appreciate if someone can tell me how to solve it.
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