From NWChem
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Just Got Here
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| 11:07:05 AM PDT - Sat, Oct 18th 2014 |
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Hi All,
I am trying to calculate the band structure of a crystalline solid, but am running into problems that I think are attributed to the disorder in the system. For instance, there is a site within the lattice that is partially occupied by V and Mo; when the calculation is attempted, there is an error associated with having two atoms in the same position.
Right now, the input .NW file contains only the positions of the atoms, but I need to incorporate the occupancy of each atom in a given position.
Does anyone know how to deal with partial occupancy of atoms in a lattice and how this is implemented in the .NW file?
Thank you for your time and consideration.
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