for the relaxation of a 2D material,
Does VASP have a special input for that .or.
in one direction I should put a large value for the lattice vector in order to prevent the lattice to collapse.
.AND.
CAN it be done by direct coordinates or just Cartesian!
Relaxation of 2D materials!
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hosfa
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Relaxation of 2D materials!
Last edited by hosfa on Fri Dec 21, 2012 12:36 pm, edited 1 time in total.
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admin
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Relaxation of 2D materials!
There is no special input for 2D. First relax 3D structure, then cut out a layer. To create a vacuum layer cartesian coordinates are more appropriate.
Last edited by admin on Mon Jan 07, 2013 11:13 am, edited 1 time in total.
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danith
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Relaxation of 2D materials!
Dear admin,
Can I to do this??? because my adatom is precipited inside my surface (100) and my surface collapse, but in my surface 111 the adsorption process is normal...
Can I to do this??? because my adatom is precipited inside my surface (100) and my surface collapse, but in my surface 111 the adsorption process is normal...
Last edited by danith on Mon Jan 07, 2013 12:10 pm, edited 1 time in total.