H2O: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
PREC = Normal ! standard precision | {{TAGBL|PREC}} = Normal ! standard precision | ||
ENMAX = 400 ! cutoff should be set manually | {{TAGBL|ENMAX}} = 400 ! cutoff should be set manually | ||
ISMEAR = 0 ; SIGMA = 0.1 | {{TAGBL|ISMEAR}} = 0 ; {{TAGBL|SIGMA}} = 0.1 | ||
IBRION = 1 ! use DIIS algorithm to converge | {{TAGBL|IBRION}} = 1 ! use DIIS algorithm to converge | ||
NFREE = 2 ! 2 independent degrees of freedom | {{TAGBL|NFREE}} = 2 ! 2 independent degrees of freedom | ||
NSW = 10 ! 10 ionic steps | {{TAGBL|NSW}} = 10 ! 10 ionic steps | ||
EDIFFG = -0.02 ! forces smaller 0.02 A/eV | {{TAGBL|EDIFFG}} = -0.02 ! forces smaller 0.02 A/eV | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
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1.10 -1.43 0.00 T T F | 1.10 -1.43 0.00 T T F | ||
1.10 1.43 0.00 T T F | 1.10 1.43 0.00 T T F | ||
== Download == | == Download == | ||
Revision as of 10:45, 15 March 2017
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
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
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
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