GENERAL INFO

Title: /Adsorptions/Cu₂-Zn₅ZrOx U-H₂-Cu₂Zn₅ZrOx
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66585
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: H2Cu2O123Zn5Zr59
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1530.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: -1 2 -1 -1 -1
LDAUU: 0.0 5.0 0.0 0.0 0.0
LDAUJ: 0.0 1.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.625800133
b = 14.757200240810649
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77
Nuclei charge
Zn 12.00
Zr 12.00
O 6.00
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 = 13.625800133
b = 14.757200240810649
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77
Nuclei charge
Zn 12.00
Zr 12.00
O 6.00
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: -1596.47149428 eV
E0: -1596.47149428 eV
dE: 0.00004336511 eV
E-fermi: 0.608 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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