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Relaxation of an molecule.
H2O _2 0.52918 ! scaling parameter 15 0 0 0 15 0 0 0 15 1 2 select cart 0.00 0.00 0.00 F F F 1.10 -1.43 0.00 T T F 1.10 1.43 0.00 T T F
All coordinates are scaled by the factor 0.52918.
PREC = Normal ! standard precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 IBRION = 1 ! use DIIS algorithm to converge NFREE = 2 ! 2 independent degrees of freedom NSW = 10 ! 10 ionic steps EDIFFG = -0.02 ! forces smaller 0.02 A/eV
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
- Use PREC=Normal (Default for VASP.5.X)
- It is strongly urged that the energy cutoffs are set manually in the INCAR file, as it provides more control over the calculations.
- For the ionic optimization the DIIS algorithm is used. This algorithm builds an approximation of the Hessian matrix and converges usually faster than the conjugate gradient algorithm. It is however recommended to set the independent degrees of freedom manually. *EDIFFG determines when to terminate the relaxation. Positive values: energy change between steps must be less than the value set by EDIFFG. Negative values: .