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 mean that you change the nuclear charge Z of
one of your atoms by "delta". (Multiplicities !)
Am 13.02.2015 um 16:36 schrieb Mohammed Abujafar:
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 in the file case.in2 and by setting +1
or -1 in the file case.inm .
The question is: Does this procedure merely increment the NE leaving the
system charged because of an unbalanced NE or a corresponding background
charge is (or can be) introduced to balance the changed NE to leave the
system neutral?
Your help is highly appreciated.
With best regards
Mohammed
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