GENERAL INFO

Title: /CO_CO-CO_ads Cu100_0Cl-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53400
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: HCu90
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: 2
LDIPOL: T
IDIPOL: 3
NELECT: 991.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.900573187
b = 10.900573187
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.900573187
b = 10.900573187
c = 30.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -323.91147876 eV
E0: -323.90821911 eV
dE: 0.0003445153 eV
E-fermi: -0.8493 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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