H2O molecular dynamics: Difference between revisions
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ENMAX = 400 ! cutoff should be set manually | ENMAX = 400 ! cutoff should be set manually | ||
ISMEAR = 0 ; SIGMA = 0.1 | ISMEAR = 0 ; SIGMA = 0.1 | ||
ISYM = 0 ! strongly recommended for MD | |||
IBRION = 0 ! molecular dynamics | IBRION = 0 ! molecular dynamics | ||
NSW = 100 ! 100 steps | NSW = 100 ! 100 steps | ||
Revision as of 10:34, 6 June 2012
- INCAR
PREC = Normal ! standard precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 ISYM = 0 ! strongly recommended for MD IBRION = 0 ! molecular dynamics NSW = 100 ! 100 steps POTIM = 1.0 ! timestep 1 fs SMASS = -3 ! Nose Hoover thermostat TEBEG = 2000 ; TEEND = 2000 ! temperature
- 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
12 0 0
0 12 0
0 0 12
1 2
select
cart
0.00 0.00 0.00 T T F
1.10 -1.43 0.00 T T F
1.10 1.43 0.00 T T F
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