GENERAL INFO

Title: /Gas_phase H2O(g)
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1666
Program: vasp 5.3.5
Author: Strugovshchikov, Evgenii
Formula: H2O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 8.0000
ENCUT: 900.00
EDIFF: 0.1E-06
EDIFFG: 0.1E-06
POTIM: 0.4000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.26777039
b = 10.46777039
c = 10.67770386
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.26777039
b = 10.46777039
c = 10.67770386
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -14.25038397 eV
E0: -14.25038397 eV
dE: 9.419501E-7 eV
E-fermi: -6.9045 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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