H2O: Difference between revisions
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*KPOINTS | *KPOINTS | ||
Gamma-point only | Gamma-point only | ||
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Monkhorst Pack | |||
0 0 0 | 1 1 1 | ||
0 0 0 | |||
*POSCAR | *POSCAR | ||
Revision as of 14:55, 23 August 2016
- 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 0 Monkhorst Pack 1 1 1 0 0 0
- 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
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