GENERAL INFO

Title: /scan/chem_pot_scan/H2O H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99682
Program: vasp 5.4.4
Author: Benzidi, Hind
Formula: H2O
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 8.0000
ENCUT: 500.00
EDIFF: 0.1E-03
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.0
b = 8.0
c = 8.0
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 = 6.156428964
b = 6.320251966
c = 5.318469116
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: -14.68040059 eV
E0: -14.68040059 eV
dE: 0.00006687618 eV
E-fermi: -6.6668 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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