H2O vibration: Difference between revisions
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SYSTEM = H2O vibration | SYSTEM = H2O vibration | ||
ISMEAR = 0 ! Gaussian smearing | ISMEAR = 0 ! Gaussian smearing | ||
IBRION = | IBRION = 6 ! use the conjugate gradient algorithm | ||
NFREE = 2 ! central differences | NFREE = 2 ! central differences | ||
POTIM = 0. | POTIM = 0.015 ! 0.015 A stepwidth | ||
EDIFF = 1E- | EDIFF = 1E-6 | ||
NSW = 1 ! ionic steps > 0 | NSW = 1 ! ionic steps > 0 | ||
Revision as of 11:04, 6 June 2012
- INCAR
SYSTEM = H2O vibration ISMEAR = 0 ! Gaussian smearing IBRION = 6 ! use the conjugate gradient algorithm NFREE = 2 ! central differences POTIM = 0.015 ! 0.015 A stepwidth EDIFF = 1E-6 NSW = 1 ! ionic steps > 0
- 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
H2O _2
0.5291800
15.0000000 0.0000000 0.0000000
0.0000000 15.0000000 0.0000000
0.0000000 0.0000000 15.0000000
1 2
selective dynamics
cart
0.0000000 0.0000000 0.0000000 T T F
1.1269567 13.5477107 0.0000000 T T F
1.1269567 1.4522893 0.0000000 T T F
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