H2O vibration

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Revision as of 15:40, 4 June 2012 by Vaspmaster (talk | contribs) (Created page with '*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 s…')
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  • 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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