[Wien] Fwd: Error in dstart

[delamora]

With the data that you have you get

MoC and not Mo2C

you need

Mo 1/3 2/3 1/4

C 0 0 0

the other two positions in SG 194 are generated automatically

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at unam.mx>
Enviado: sábado, 3 de septiembre de 2016 08:58:00 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Fwd: Error in dstart


Put this data in

Struct Gen

the angles are; 90, 90, 120

I think that everything should go easily

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Shakeel Khandy <shakeelkhandy11 at gmail.com>
Enviado: sábado, 3 de septiembre de 2016 12:59:58 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Fwd: Error in dstart

Dear Sir,

please help me to genetae the exact structure. And explain that how can i generate the structure of Mo2C with following experimental details
Crystal structure   Hexagonal
Space group P63/mmc
Group No (194)
At Positions
2Mo in X    Y       Z
          1/3   2/3    1/4
          2/3   1/3     3/4


C in 1(c) in 2(a)    X   Y   Z
--                        0    0   0
                          0     0    1/2

a=b= 3.01234
c=       4.74148

With Regards
Shakeel





_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at<mailto:blaha at theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



--
"Dare to breach the surface and sink."
Shakeel Ahmad Khandy
Condensed Matter Theory Group,
School of Studies in Physics,
Jiwaji University, Gwalior, (M.P)
INDIA-474011

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160903/b69b204e/attachment.html>