H2O vibration: Difference between revisions
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SYSTEM = H2O vibration | SYSTEM = H2O vibration | ||
ISMEAR = 0 ! Gaussian smearing | ISMEAR = 0 ! Gaussian smearing | ||
IBRION = 6 ! | IBRION = 6 ! finite differences with symmetry | ||
NFREE = 2 ! central differences | NFREE = 2 ! central differences (default) | ||
POTIM = 0.015 ! | POTIM = 0.015! default as well | ||
EDIFF = 1E-6 | EDIFF = 1E-6 | ||
NSW = 1 ! ionic steps > 0 | NSW = 1 ! ionic steps > 0 | ||
| Line 21: | Line 21: | ||
0.0000000 0.0000000 15.0000000 | 0.0000000 0.0000000 15.0000000 | ||
1 2 | 1 2 | ||
cart | cart | ||
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 | ||
1.1269567 13.5477107 0.0000000 | 1.1269567 13.5477107 0.0000000 | ||
1.1269567 1.4522893 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) | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/1_8_H2Ovib.tgz 1_8_H2Ovib.tgz] | [http://www.vasp.at/vasp-workshop/examples/1_8_H2Ovib.tgz 1_8_H2Ovib.tgz] | ||
Revision as of 11:07, 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)
Download
To the list of examples or to the main page