Re: [Wien] Crystal structure that XCrySDen cannot visualize

2016-03-11 Thread Lyudmila Dobysheva
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. 4

Re: [Wien] Crystal structure that XCrySDen cannot visualize

2016-03-10 Thread delamora
De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Lyudmila Dobysheva 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 cannot visualize 08.03.2016 22:19, delamora wrote: > that there is a proble

Re: [Wien] Crystal structure that XCrySDen cannot visualize

2016-03-09 Thread Lyudmila Dobysheva
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

Re: [Wien] Crystal structure that XCrySDen cannot visualize

2016-03-08 Thread delamora
RMT= 0.6600 Z: 1.0 De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Tomas Kana Enviado: martes, 8 de marzo de 2016 04:38 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Crystal structure that XCrySDen cannot visualize Dear Pablo, If you want

Re: [Wien] Crystal structure that XCrySDen cannot visualize

2016-03-08 Thread Tomas Kana
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 WIEN2

[Wien] Crystal structure that XCrySDen cannot visualize

2016-03-04 Thread delamora
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

[Wien] crystal structure of imogolite

2013-05-30 Thread abdel Mar..
Dear Wien2k users, I would like to make calculations for imogolite nanotubes, the crystal structure is given in cylindrical coordinates. is there a way for calculations for such structures with WIEN2k ? Regards PS: crystallographic structure http://www.nature.com/nature-physci/journal/v240/n

[Wien] Crystal structure

2012-05-16 Thread Tomas Kana
esults for yourself. Regards Tomas P?vodn? zpr?va Od: Antonio Vanderlei dos Santos - Fisica P?edm?t: [Wien] Crystal structure Datum: 14.5.2012 21:14:39 Dear users I'm trying to calculate the following structure. rhombohedra Cr

[Wien] Crystal structure

2012-05-14 Thread Antonio Vanderlei dos Santos - Fisica
Dear users I'm trying to calculate the following structure. rhombohedra Crystal structure with the spacegroup (R3m) with Five atoms in one unit cell. Could someone provide me the correct atomic positions. regards -- next part -- An HTML attachment was scrubbed... URL: