Problem in symmetry fixing
Posted: Thu Jul 17, 2014 6:37 pm
Hello
I'm using VASP software for geometry optimization and PXRD simulation pattern generation. I upload a structure of the molecule as xyz. file. When ever I apply the?create a periodic copy?and set the cell parameters for hexagonal Bravais lattice by utilizing the parameters to x=y=20 A, z= 6 A and alpha=beta=90 degree and gamma=120 degree, then the symmetry of the structure changes to?P1 symmetry (default symmetry). And I'm not able to change the symmetry (P6/mmm) or some other.
Thanking you
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Sudhir Kumar
School of Physical Sciences
Jawaharlal Nehru University
New Delhi 110067
I'm using VASP software for geometry optimization and PXRD simulation pattern generation. I upload a structure of the molecule as xyz. file. When ever I apply the?create a periodic copy?and set the cell parameters for hexagonal Bravais lattice by utilizing the parameters to x=y=20 A, z= 6 A and alpha=beta=90 degree and gamma=120 degree, then the symmetry of the structure changes to?P1 symmetry (default symmetry). And I'm not able to change the symmetry (P6/mmm) or some other.
Thanking you
----------------------------------------------------
Sudhir Kumar
School of Physical Sciences
Jawaharlal Nehru University
New Delhi 110067