GENERAL INFO

Title: /ini_data_source/CuxO/adO/111 POSCAR_2_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/281458
Program: vasp 5.4.4
Author: Lian, Zan
Formula: Cu45O3
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 513.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.68185675
b = 7.681856750231258
c = 25.362946362
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.68185675
b = 7.681856750231258
c = 25.362946362
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0.0 0.0 0.0

JOB |

Gibbs energy: -181.86886887 eV
E0: -181.86692369 eV
dE: 0.0008957209 eV
E-fermi: -1.52 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License