[Wien] How to set the value of EMIN in case.in2 when calculatingthe electron density plots?

[Antoine Villesuzanne]

As described in the user's guide, page 106 (lapw5), the first three lines of case.in5 define the window (along some plane as 100, for example) in which the density is plotted, and the fourth line defines the number of unit cells (in the three directions of space) contributing to the plotted density. Therefore all atoms defined by this fourth line contribute to the electron density written in case.rho.


Antoine Villesuzanne
ICMCB-CNRS

----- Original Message ----- 
  From: Z.J. 
  To: A Mailing list for WIEN2k users 
  Sent: Thursday, February 23, 2006 4:19 AM
  Subject: Re: [Wien] How to set the value of EMIN in case.in2 when calculatingthe electron density plots?


  Well-beloved Professor Blaha,
       I have another problem to ask you for your help.When performing the electron density plots, taking the (100) of the TiC as an example, only the electron densities of those atoms of (100) are plotted, aren't it? I looking forward to your reply. 
       Best regards.
                                                                  Yours sincerely,
                                                                  Z.J.
       


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