H2O: Difference between revisions
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*INCAR | *{{TAG|INCAR}} | ||
PREC = Normal ! standard precision | PREC = Normal ! standard precision | ||
ENMAX = 400 ! cutoff should be set manually | ENMAX = 400 ! cutoff should be set manually | ||
| Line 8: | Line 8: | ||
EDIFFG = -0.02 ! forces smaller 0.02 A/eV | EDIFFG = -0.02 ! forces smaller 0.02 A/eV | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
Gamma-point only | Gamma-point only | ||
0 | 0 | ||
| Line 15: | Line 15: | ||
0 0 0 | 0 0 0 | ||
*POSCAR | *{{TAG|POSCAR}} | ||
H2O _2 | H2O _2 | ||
0.52918 ! scaling parameter | 0.52918 ! scaling parameter | ||
| Line 27: | Line 27: | ||
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 | ||
== Used INCAR Tags == | |||
{{TAG|EDIFFG}}, {{TAG|ENMAX}}, {{TAG|IBRION}}, {{TAG|ISMEAR}}, {{TAG|NFREE}}, {{TAG|NSW}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/H2O.tgz H2O.tgz] | [http://www.vasp.at/vasp-workshop/examples/H2O.tgz H2O.tgz] | ||
---- | ---- | ||
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 10:11, 16 February 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
Used INCAR Tags
EDIFFG, ENMAX, IBRION, ISMEAR, NFREE, NSW, SYSTEM
Download
To the list of examples or to the main page