SrFe2AS2 tetragonal structure

Total energy, geometry optimization, DFT+U, spin....

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sudipta
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Joined: Wed Mar 11, 2015 12:28 pm

SrFe2AS2 tetragonal structure

Post by sudipta » Mon Oct 12, 2015 8:07 am

I want to find the band structure of SrFe2As2 with spgroup 139 but with the given xred below it is not giving.

0.000000000000 0.0000000000000 0.00000000
0.500000000000 0.0000000000000 0.25000000
0.000000000000 0.5000000000000 0.25000000
0.00000000000 0.0000000000000 0.353800000000
-0.0000000000 -0.0000000000000 -0.35380000000
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sudipta
Posts: 6
Joined: Wed Mar 11, 2015 12:28 pm

Re: SrFe2AS2 tetragonal structure

Post by sudipta » Mon Oct 12, 2015 8:09 am

Please reply what is the wrong in xred.
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