[Wien] electron doping while maintaining the overall neutrality of the system

[Peter Blaha]

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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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671