GENERAL INFO

Title: /Cu/GC_simulation/5.57/OH OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113642
Program: vasp 5.4.4
Author: Panja, Suraj
Formula: HCu90O
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: 997.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0700

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.9064243
b = 10.9064243
c = 29.27
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
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 = 10.906424
b = 10.906424
c = 29.27
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
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: -333.34816755 eV
E0: -333.30456465 eV
dE: 3.441926E-9 eV
E-fermi: -5.5697 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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