Dear WIEN2k developers and users,Hi,
I am inquiring about the possibility of describing with WIEN2K a doped
system by varying the total number of electrons (NE) while keeping the
system neutral.
In particular I found in the web that the electron number can be
varied by changing the parameter NE
Of course this procedure is to introduce a background charge so that the
system is neutral again.
And of course, when you increase NE by delta, you should use also this
delta in case.inm, not just +-1.
PS: Another way to balance the chrge is by the virtual crystal
approximation, which would
1) Download BoltzTraP.tar.bz2 from
http://www.icams.de/content/?page_id=356
2) Change to and extract it in your home directory in a terminal with
the two commands:
cd ~
tar xvf BoltzTraP.tar.bz2
3) Edit the Makefile in a text editor like gedit; in the terminal, for
example, with the two
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