CO: Difference between revisions
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*KPOINTS | *KPOINTS | ||
Gamma-point only | Gamma-point only | ||
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Monkhorst Pack | |||
0 0 0 | 1 1 1 | ||
0 0 0 | |||
*POSCAR | *POSCAR | ||
Revision as of 14:54, 23 August 2016
- INCAR
SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm
- KPOINTS
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
- 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 cart ! positions in cartesian coordinates 0 0 0 ! first atom 0 0 1.12 ! second atom
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