H2O vibration: Difference between revisions
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*INCAR | *INCAR | ||
SYSTEM = H2O vibration | SYSTEM = H2O vibration | ||
ISMEAR = 0 | ISMEAR = 0 # Gaussian smearing | ||
IBRION = 6 | IBRION = 6 # finite differences with symmetry | ||
NFREE = 2 | NFREE = 2 # central differences (default) | ||
POTIM = 0.015 | POTIM = 0.015 # default as well | ||
EDIFF = 1E-6 | EDIFF = 1E-6 | ||
NSW = 1 | NSW = 1 # ionic steps > 0 | ||
*KPOINTS | *KPOINTS | ||
Revision as of 11:09, 6 June 2012
- INCAR
SYSTEM = H2O vibration ISMEAR = 0 # Gaussian smearing IBRION = 6 # finite differences with symmetry NFREE = 2 # central differences (default) POTIM = 0.015 # default as well 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
cart
0.0000000 0.0000000 0.0000000
1.1269567 13.5477107 0.0000000
1.1269567 1.4522893 0.0000000
How many zero frequency modes are observed and why. Also try to use the linear response code (IBRION=8)
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