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determine the space grouup of optimised structure from contcar file
Posted: Thu Jun 05, 2014 2:43 pm
by kalpna
Dear sir,
I have run a structure at a certain pressure in vasp and hope it to change space group after calculation. How can I check the new space group of optimised structure. Means any software or method.
determine the space grouup of optimised structure from contcar file
Posted: Thu Jun 12, 2014 10:18 am
by Yasheng
If you have Material Studio, it is very easy. First, change the CONTCAR file to Material Studio readable file, e.g. cif.
Then, in Material Studio, just click build --> Symmetry-->find Symmetry.
That is it. if you don't have material studio, try VESTA or other visualization tools, it may have similar features to do it.
determine the space grouup of optimised structure from contcar file
Posted: Sun Jun 15, 2014 8:09 am
by kalpna
Dear yasheng,
Thanks for the response. I dont have material studio. I have also checked in vesta there i found no option. But I will keep searching and hope i will find it soon.
determine the space grouup of optimised structure from contcar file
Posted: Fri Jul 18, 2014 11:20 am
by tomic
You can use the FINDSYM utility in the ISOTROPY package. You can get it here
http://stokes.byu.edu/iso/isotropy.php
<span class='smallblacktext'>[ Edited Fri Jul 18 2014, 11:21AM ]</span>
Re: determine the space grouup of optimised structure from c
Posted: Fri Oct 10, 2014 9:03 am
by kalpna
Dear Tomic,
Thanks for the help. Yes findsymm can help. I am checking how to use it out.