[Wien] How to set the value of EMIN in case.in2 when calculating
the electron density plots?
Z.J.
kedypan at gmail.com
Tue Feb 21 13:51:41 CET 2006
Well-beloved Professor Blaha,
Thank you very much for your detailed explain.I absolutely know the
essence.About the following two problems,will you give me some suggestions?
1) Are there other means to determine the coordinates of the plane for
ploting the electron density except using the software XcrysDen?
2) When calculating the electron density plots after performing the
calculations of DOS or Bandstructure,errors will always come.The solution I
adopt to resolve that problem is to continue running the last cycle of
scf. But that way is very time-consuming.Are there other better means to
solve that problem?
Thank you very much.
Best regards.
Yours sincerely,
Z.J.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060221/2d4ef1ed/attachment.html
More information about the Wien
mailing list