H2O: Difference between revisions
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{{Template:At_and_mol}} | |||
== Task == | |||
== Input == | |||
=== {{TAG|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 | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|PREC}} = Normal ! standard precision | {{TAGBL|PREC}} = Normal ! standard precision | ||
{{TAGBL|ENMAX}} = 400 ! cutoff should be set manually | {{TAGBL|ENMAX}} = 400 ! cutoff should be set manually | ||
| Line 8: | Line 27: | ||
{{TAGBL|EDIFFG}} = -0.02 ! forces smaller 0.02 A/eV | {{TAGBL|EDIFFG}} = -0.02 ! forces smaller 0.02 A/eV | ||
=== {{TAG|KPOINTS}} === | |||
Gamma-point only | Gamma-point only | ||
0 | 0 | ||
| Line 15: | Line 34: | ||
0 0 0 | 0 0 0 | ||
== Calculation == | |||
== Download == | == Download == | ||
Revision as of 08:56, 27 April 2017
Overview > O atom > O atom spinpolarized > O atom spinpolarized low symmetry > O dimer > CO > CO vibration > CO partial DOS > H2O >
H2O vibration > H2O molecular dynamics > Further things to try > List of tutorials
Task
Input
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
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
Calculation
Download
To the list of examples or to the main page