I like to calculate the ground state of a two-dimensional structure. When I increase the vertical lattice vector to make it 2D like I notice the number of G-vector along kz is increased very much. The G-vector grid I get is 72 72 192 that gives 396829 G-vectors. It slows down the calculation severely. Is there any efficient way to control the G-vector grid size?
Thanks,
AK
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Hi,
I like to calculate the ground state of a two-dimensional structure. When I increase the vertical lattice vector to make it 2D like I notice the number of G-vector along kz is increased very much. The G-vector grid I get is 72 72 192 that gives 396829 G-vectors. It slows down the calculation severely. Is there any efficient way to control the G-vector grid size?
Thanks,
AK
Hi Ali,
Use the variable 'gmaxvr' to control the size of the G-vector grid.
For example, you can set
...which will select the smallest possible size, i.e. twice gkmax.
Regards,
Kay.