[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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