Hello!
Is it possible to calculate the energy of a charged diatomic molecule inside an orthorhombic unit cell? I need to optimize the geometry of a negatively charged diatomic molecule and then calculate its energy as a function of bond length. Will the following input qualify as an INCAR file or do I need to add some more keywords?
SYSTEM = ABC
ENCUT = 400 ! energy cutoff
ISMEAR = 1 ; SIGMA = 0.2
NELECT = 12 ! neutral + 1
IDIPOL = 3 ! does IDIPOL have to be set to 4
spin:
ISPIN = 2
dynamic:
IBRION = 2
NSW = 10
POTIM = 0.1
Thank you very much for your help!
Sharani.
Optimization and energy calculation of a charged diatomic molecule.
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Sharani
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Optimization and energy calculation of a charged diatomic molecule.
Last edited by Sharani on Thu Oct 12, 2006 4:42 pm, edited 1 time in total.
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support_vasp
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Re: Optimization and energy calculation of a charged diatomic molecule.
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