/intermediates-electric-field Cu(711)-1x6-OH-E-p01

Title:	/intermediates-electric-field Cu(711)-1x6-OH-E-p01
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/36691
Program:	vasp 5.4.4
Author:	Dattila, Federico
Formula:	HCu96O
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:	1063.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 9.241100311
b = 15.3779997828735
c = 22.0
α = 90.0
β = 90.0
γ = 97.97

Nuclei charge


Cu	11.00
O	6.00
H	1.00

Coordinate type :Both Cartesian Fractional

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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3	2	1
0	0	0

JOB |

Gibbs energy:	-349.23785854	eV
E0:	-349.22815740	eV
dE:	-4.635076E-7	eV
E-fermi:	-0.0174	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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