H2O

• INCAR

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

• 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
0.52918   ! 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

Download

H2O.tgz

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