determine the space grouup of optimised structure from contcar file

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kalpna · #1 Post by **kalpna** » Thu Jun 05, 2014 2:43 pm

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.

Yasheng · #2 Post by **Yasheng** » Thu Jun 12, 2014 10:18 am

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.

kalpna · #3 Post by **kalpna** » Sun Jun 15, 2014 8:09 am

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.

tomic · #4 Post by **tomic** » Fri Jul 18, 2014 11:20 am

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>

kalpna · #5 Post by **kalpna** » Fri Oct 10, 2014 9:03 am

Dear Tomic,
Thanks for the help. Yes findsymm can help. I am checking how to use it out.

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