GENERAL INFO

Title: wo3_h2o2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97910
Program: vasp 5.4.4
Author: Naeem, Muhammad Saad
Formula: H2O194W64
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: 1550.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.437787999547016
b = 15.360443999383095
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
O 6.000
W 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.437787999547016
b = 15.360443999383095
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
O 6.000
W 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -2295.22637986 eV
E0: -2295.20555780 eV
dE: 0.0001481159 eV
E-fermi: -2.7918 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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