GENERAL INFO

Title: VO2P2O7_surface
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8711
Program: vasp 5.3.5
Author: López, Núria
Formula: H3O147P32V32
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: 1
LDIPOL: T
IDIPOL: 3
NELECT: 1461.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 16.741300583
b = 9.659799576
c = 27.544500351
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
V 13.000
P 5.000
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 = 16.741300583
b = 9.659799576
c = 27.544500351
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
V 13.000
P 5.000
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: -1662.29638546 eV
E0: -1662.29459193 eV
dE: -0.00009969954 eV
E-fermi: -0.3539 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License