H2O vibration

• INCAR

SYSTEM = H2O vibration
ISMEAR = 0   ! Gaussian smearing
IBRION = 5   ! use the conjugate gradient algorithm
NFREE = 2    ! central differences
POTIM = 0.02 ! 0.02 A stepwidth 
EDIFF = 1E-5 
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

Download

1_8_H2Ovib.tgz

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