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. Please, suggest me how can I change the symmetry.
Thanking you
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Sudhir Kumar
School of Physical Sciences
Jawaharlal Nehru University
New Delhi 110067
symmetry problem
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sudhir
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symmetry problem
Last edited by sudhir on Thu Jul 24, 2014 5:43 pm, edited 1 time in total.
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admin
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symmetry problem
your input does not look like a valid input for vasp
Last edited by admin on Fri Jul 25, 2014 3:05 pm, edited 1 time in total.
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sudhir
- Newbie
- Posts: 4
- Joined: Mon Jul 14, 2014 4:16 pm
symmetry problem
Dear admin
Actually, I have to generate PXRD pattern for organic large molecule which is not possible to draw in VASP. which required to import file and finally, I am not able to change the symmetry. Can you suggest me how can I resolve my problem.
Actually, I have to generate PXRD pattern for organic large molecule which is not possible to draw in VASP. which required to import file and finally, I am not able to change the symmetry. Can you suggest me how can I resolve my problem.
Last edited by sudhir on Fri Jul 25, 2014 4:14 pm, edited 1 time in total.