GENERAL INFO

Title: /References H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79308
Program: vasp 5.3.3
Author: González Acosta, José Manuel
Formula: H2O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 8.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.617895155
b = 8.617895155786215
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.6178951551
b = 8.617895155153203
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -14.22004928 eV
E0: -14.22198191 eV
dE: 0.0003267931 eV
E-fermi: -7.06 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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