[Wien] dstart error

[Peter Blaha]

Ok. you have at least a Fe(100) surface.

Now you have to "read" what   init_lapw   tells you and have to act 
correspondingly. The problem is not in the dstart step, but previously!

sgroup writes a new struct file for you and you should accept it !

If not,  symmetry complains and you get big error/warning messages that 
you should shift the origin.

While one can sometimes neglect the changes from sgroup (but not this 
time), you can never neglect warnings/errors in symmetry !!

On 06/04/2013 10:15 AM, vishal jain wrote:
> Dear Sir,
>
> As per your suggestion i use make conventional(s) but showing same error
> I attached here  both error file and structure file
>
> Thanks & Regards
>
> Vishal Jain
>
>
> On Tue, Jun 4, 2013 at 1:05 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     Instead of   "makeprimitive", use "makeconventional(s)
>
>     And please:   view  the resulting structure !!!!
>
>
>     On 06/04/2013 08:25 AM, vishal jain wrote:
>
>         I make a surface Fe(100) using Structgen,
>
>
>         Following comand I use to make surface
>
>         s=loadstruct("Fe.struct")
>
>         s1=makeprimitive (s);
>
>         n=[1 0 0];
>
>         s2=makesurface (s1,n,0,30,26);
>
>         savestruct (s2, "Fe1.struct")
>
>
>     --
>
>                                            P.Blaha
>     ------------------------------__------------------------------__--------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>
>     FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
>     Email: blaha at theochem.tuwien.ac.at
>     <mailto:blaha at theochem.tuwien.ac.at>    WWW:
>     http://info.tuwien.ac.at/__theochem/
>     <http://info.tuwien.ac.at/theochem/>
>     ------------------------------__------------------------------__--------------
>     _________________________________________________
>     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
>     <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
>     <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
>
>
>
> _______________________________________________
> Wien mailing list
> 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    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------