Dear
I want to calculate non-interacting species.about 1D periodic boundary conditions.
Is it necessary for me to use IDIPOL or LDIPOL for my caculation?
Or can I use other necessary parameter about my INCAR?
thanks
about INCAR
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xinhuanwen
about INCAR
Last edited by xinhuanwen on Tue Jun 03, 2008 3:44 pm, edited 1 time in total.
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about INCAR
if I get you right, you don' have to set IDIPOL or LDIPOL. to ensure that the 1D chains don't interact, please
-- choose a large box size in the 2 remaining directions (POSCAR)
-- use 1 k-point only in these 2 directions (KPOINTS)
-- choose a large box size in the 2 remaining directions (POSCAR)
-- use 1 k-point only in these 2 directions (KPOINTS)
Last edited by admin on Wed Jun 04, 2008 11:43 am, edited 1 time in total.
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xinhuanwen
about INCAR
Thanks！
I know.
I know.
Last edited by xinhuanwen on Thu Jun 05, 2008 6:37 am, edited 1 time in total.