GENERAL INFO

Title: Cu-O3-PO4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298401
Program: vasp 5.4.4
Author: Yue, Yuxue
Formula: C150CuO7P
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 658.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.3
b = 12.299999595957068
c = 20.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
C 4.000
O 6.000
P 5.000
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.3
b = 12.299999595957068
c = 20.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
C 4.000
O 6.000
P 5.000
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1439.82893592 eV
E0: -1439.81318248 eV
dE: 0.0003517705 eV
E-fermi: -0.2337 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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