CO partial DOS: Difference between revisions
Vaspmaster (talk | contribs) (Created page with '*INCAR SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11 *KPOINTS Gamma-point only 1 ! one k-point rec ! in units of the reciprocal lat…') |
Vaspmaster (talk | contribs) m (moved CO2 partial DOS to CO partial DOS: old one was wrong) |
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Revision as of 15:42, 4 June 2012
- INCAR
SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11
- KPOINTS
Gamma-point only
1 ! one k-point
rec ! in units of the reciprocal lattice vector
0 0 0 1 ! 3 coordinates and weight
- POSCAR
CO molecule in a box
1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3)
1 1 ! number of atoms for each species sel ! selective degrees of freedom are changed cart ! positions in cartesian coordinates
0 0 0 F F T ! first atom 0 0 1.143 F F T ! second atom
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