11.03.2016 00:29, delamora wrote:
I am using the XCrySDen-1.5.25, and maybe it is why I am having this problem.
Mine is Version: 1.4.1
Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
De: wien-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Lyudmila Dobysheva
<lyuk...@mail.ru>
Enviado: miércoles, 9 de marzo de 2016 04:57 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Crystal structure that XCrySDen c
08.03.2016 22:19, delamora wrote:
that there is a problem, but what I see is that it is with XCrySDen and
not with WIEN2k.
Well, this structure cannot be visualized with XCrySDen
Structure that cannot be visualized
more GdO-H2-C.struct
Dear Pablo,
I have taken your struct file and
RMT= 0.6600 Z: 1.0
De: wien-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tomas Kana
<k...@seznam.cz>
Enviado: martes, 8 de marzo de 2016 04:38 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Cr
Dear Pablo,
If you want to visualize this structure in XCrysDen,
you may try to use
x supercell
make 1x1x1 supercell with zero shift and zero vacuum and use
P when asked for lattice type.
cp case_super.struct case.struct
and try it again in XCrysden
HTH
Tomas
"Dear
Dear WIEN2k community,
There is a strange thing with a crystal structure, I am playing with Gd
and H2O, so I put the following structure (I erased some lines);
P LATTICE,NONEQUIV.ATOMS: 4 1_P1
MODE OF CALC=RELA unit=ang
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