[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 08:00:20 CET 2006


Hi,Professor Blaha and all wien2k users,
     When calculating the electron density plots,the EMIN in case.in2 must
be set a proper value to truncate the semicore states.I know the value of
case.in2 can be determined by checking the case.scf.However,I don't know
which contents of case.scf indicate the information.Who would like to give
me a hint?Thank you in advance.Moreover,I have two other problems to consult
you.
     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.Who will give me 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/20060221/93942266/attachment.html


More information about the Wien mailing list