C_3v point group

Problems running VASP: crashes, internal errors, "wrong" results.


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uludogan
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C_3v point group

#1 Post by uludogan » Sat Feb 12, 2005 12:30 am

Hi,
I am tring to get EOS of Rhombohedral phase (R3m-C_3v) of BaTiO3.
But when I enter the shape matrix and direct positions of this sytem(taken from Landolt-Bornstein III/16 a page 67-71) , I got a point group of C_1h.
By the way , I compiled vasp with -DMY_TINY=1E-11 and set SYMPREC=1E-11 in the INCAR.How can I get the right point symmetry?
Yours
Mustafa Uludogan
Last edited by uludogan on Sat Feb 12, 2005 12:30 am, edited 1 time in total.

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C_3v point group

#2 Post by admin » Fri Apr 22, 2005 1:02 pm

You have to adapt SYMPREC to the precicion which is actually used to read in
all geometry information (Bravais matrix, ions' positions, and -eventually-
MD velocities)
Last edited by admin on Fri Apr 22, 2005 1:02 pm, edited 1 time in total.

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