Dear wien2k user
I using WIEN2k101. I'm interested in structural properties of a compound
which has the hexagonal structure with space group 166 (R-3m).
I make the case.struct using w2web web server. When I choose the space
group as 166(R-3m), it automatically takes the hombohedral axes not the
he
Dear wien2k user
I am using WIEN2k101. I'm interested in structural properties of a compound
which has the hexagonal structure with space group 166 (R-3m).
I make the case.struct using w2web web server. When I choose the space
group as 166(R-3m), it automatically takes the rhombohedral axes. But i
...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120110/1e2efc10/attachment.htm>
Increase the value of NE in case.in2(c) and put the corresponding background
charge
of eg. +1 in case.inm.
Am 09.01.2012 21:31, schrieb Dima Vingurt:
> Dear users of WIEN2k,
> Can somebody explane how to perform calculations with electron doping i.e.
> how to add electrons beyond the Z number
> Can somebody explane how to perform calculations with electron doping
> i.e. how to add electrons beyond the Z numbers for atoms in the supercell?
A detailed description is in the FAQ:
http://www.wien2k.at/reg_user/faq/charged_cells.html
Stefaan
Dear sir
SrFe2O4 Cubic
ROTDEF - no symmetry operatio found
ROTDEF - for jatom index 12
ROTDEF - atomposition of jatom
0.4972000 0.2018000 0.3477000
ROTDEF - atomposition of index
0.5070000.2225000 0.8912000
What this mean
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