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symmetry


Chronological Thread 
  • From: Deniz Cakir <dcakir@fen.bilkent.edu.tr>
  • To: forum@abinit.org
  • Subject: symmetry
  • Date: Wed, 20 Jul 2005 14:07:12 +0300

Hello,
I am trying to calculate elastic constants of a base centered orthorhombic cell. My cell is a primitive cell. But abinit has not recognize space group and said that this is not a primitive cell . I have used following parameters and certain combinations to implement symmetry by hand, chkprim 0
spgroup 64
SPGAXOR 1
SPGORIG 1
brvltt 4
my cell parameters are,
acell 1 1 1 Angstrom
rprim 4.9503200068864560 -3.8920480201614130 0.0000000000000000
4.9503200068864560 3.8920480201614130 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.8366856996000050
In some cases, abinit has recognized number of symmetry operations. But it has given error after symmetry operations have been applied. Error messege is following,
symatm : WARNING -
Trouble finding symmetrically equivalent atoms
Applying inv of symm number 2 to atom number 1 of typat 1
gives tratom= -2.1664E-01 2.8336E-01 -5.0000E-01.
This is further away from every atom in crystal than the allowed tolerance.
The inverse symmetry matrix is -1 0 0
0 -1 0
0 0 1
and the nonsymmorphic transl. tnons = 0.0000000 0.5000000 0.5000000
The nearest coordinate differs by 9.059E-02 -2.414E-02 1.873E-01
for indsym(nearest atom)= 8
This indicates that when symatm attempts to find atoms symmetrically
related to a given atom, the nearest candidate is further away than some
tolerance. Should check atomic coordinates and symmetry group input data.





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