[CPMD-list] How to view the orbitals or density by Molekel?
Yang Zhenyu
yangzy at lnm.imech.ac.cn
Tue Dec 13 15:49:34 CET 2005
Dear CPMD users:
Are there some comrades using Molekel(version 4.3 Win) to view the results of CPMD?
I got problems when I read the cube file into Molekel. It tells me only coordinates read. And I click "compute>> Orbital" or "El. density" and the others, but it tells "Load an output-file first". I am confused. What output file do I need?
Would please give me some directions?
¡¡¡¡¡¡¡¡¡¡¡¡¡¡
¡¡Best Regards
¡¡Yang Zhenyu
State Key Laboratory of Nonlinear Mechanics (LNM)
Institute of Mechanics, Chinese Academy of Sciences
No.15 Beisihuanxi Road
Beijing 100080, P. R. China
FAX: 010-62579511
¡¡yangzy at lnm.imech.ac.cn
¡¡2005-12-13
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