Dear All
I am new user of VASP. In one of my calculations for geometry optimization, I am using Monkhorst - Pack mesh of 9*5*10. Now I want to do the optimization for a series of jobs with continuously decreasing volume of cell. But I am confused what to define in INCAR to continuously change the mesh with cell size e.g. 0.12/angstrom.
Can anyone please help me for this?
Vipin
Monkhorst - Pack mesh with a k-spacing of 0.12/ Ǻ
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Vipin
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Monkhorst - Pack mesh with a k-spacing of 0.12/ Ǻ
Last edited by Vipin on Wed Dec 18, 2013 10:22 am, edited 1 time in total.
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admin
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Monkhorst - Pack mesh with a k-spacing of 0.12/ Ǻ
this cannot be defined in INCAR at all. all you can do is adapt the number
of k-points in the mesh in KPOINTS is such that the distance is (roughly) as you request.
of k-points in the mesh in KPOINTS is such that the distance is (roughly) as you request.
Last edited by admin on Wed Jan 15, 2014 12:35 pm, edited 1 time in total.