/Adsorptions/m-ZrO₂ U-CO₂-ZrO₂

Title:	/Adsorptions/m-ZrO₂ U-CO₂-ZrO₂
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/66615
Program:	vasp 6.4.2
Author:	Morales-Vidal, Jordi
Formula:	CO130Zr64
Calculation type:	Single point
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:	1552.0000
EDIFF:
POTIM:	0.1000
LDAUL:	2 -1 -1 -1
LDAUU:	5.0 0.0 0.0 0.0
LDAUJ:	1.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 13.625800133
b = 14.757200240810649
c = 27.086000443
α = 90.0
β = 90.0
γ = 63.77

Nuclei charge


Zr	12.00
O	6.00
C	4.00
O	6.00

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	u	v	w	Pseudopotential

JOB |

Gibbs energy:	-1697.53194964	eV
E0:	-1697.53194964	eV
dE:	0.000001426612	eV
E-fermi:	0.6273	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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