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
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@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")
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P.Blaha
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