GENERAL INFO

Title: /H2_activation 111_adIn_InH-OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5338
Program: vasp 5.3.5
Author: Capdevila-Cortada, Marçal
Formula: H2In81O120
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1775.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.5582
b = 14.558199971096736
c = 30.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
In 13.000
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 = 14.5582
b = 14.558199971096736
c = 30.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
In 13.000
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: -1105.45716446 eV
E0: -1105.44752190 eV
dE: 0.0000224323 eV
E-fermi: 1.0453 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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