/Adsorptions/Cu(111) vdW-HCOO-Cu

Title:	/Adsorptions/Cu(111) vdW-HCOO-Cu
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/66606
Program:	vasp 6.4.2
Author:	Morales-Vidal, Jordi
Formula:	CH2Cu64O2
Calculation type:	Single point
Functional:	PBE
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:	722.0000
EDIFF:
POTIM:	0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.278800011
b = 10.278800010796965
c = 21.294399262
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Cu	11.00
C	4.00
O	6.00
H	1.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-276.81459002	eV
E0:	-276.80835998	eV
dE:	7.083833E-8	eV
E-fermi:	0.1823	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

{ }

Report data

Creative Commons License

This HTML file

Creative Commons License