H2O vibration

• 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

1_8_H2Ovib.tgz

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