GENERAL INFO

Title: Fe_bc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/373658
Program: vasp 5.4.4
Author: Cai, Wenwei
Formula: CFe64O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 522.0000
ENCUT: 400.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.220700264
b = 7.93419981
c = 15.950699806
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 8.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.220700264
b = 7.93419981
c = 15.950699806
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 8.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -530.38558681 eV
E0: -530.17026795 eV
dE: 0.0001084747 eV
E-fermi: 0.8402 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License