/Cu/100/adsorption/slab DOS

Title:	/Cu/100/adsorption/slab DOS
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/108024
Program:	vasp 5.4.4
Author:	Seemakurthi, Ranga Rohit
Formula:	Cu72
Calculation type:	Single point
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	792.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.900573187
b = 10.900573187
c = 20.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Cu	11.00

Coordinate type :Both Cartesian Fractional

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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3	3	1
0	0	0

JOB |

Gibbs energy:	-251.67151222	eV
E0:	-251.66256529	eV
dE:	-3.53175E-7	eV
E-fermi:	-0.1317	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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