Hello,
I am a relatively new VASP user, so please excuse if my question is too obvious!
I am trying to find the minimum geometry configuration of a periodic system that is isotropic in reality i.e. a = b = c and alpha = beta = gamma = 60. Because of the large system size of the 'real' isotropic system (~ 1000 atoms), I would like to use a smaller 'anisotropic' system but maintain that a, b and c remain equal and the angles are fixed at 60 deg. The current approach that I am using, is to relax the internal coordinates (ISIF = 2) for different values of a=b=c and find the lattice constants that give the minimum energy.
Is there another way of doing this? Can I find the optimum lattice constants directly while maintaining the ratio of the unit cells? Is there a way to specify the symmetry in the POSCAR file?
Thank you.
VASP calculation while maintaining the ratio of the lattice constants
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VASP calculation while maintaining the ratio of the lattice constants
Last edited by arkulkarni245 on Mon Mar 26, 2012 6:34 am, edited 1 time in total.
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VASP calculation while maintaining the ratio of the lattice constants
no, unfortunately not, the only way to do this lattice constant optimization is the way you do it
Last edited by admin on Tue Apr 03, 2012 12:33 pm, edited 1 time in total.