/Cu-CO2_100/Cu-CO2_100_strain1_0 5_OH-H

Title:	/Cu-CO2_100/Cu-CO2_100_strain1_0 5_OH-H
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/215902
Program:	vasp 5.4.4
Author:	Yin, Jun
Formula:	H2Cu90O
Calculation type:	Single point
Functional:	N/A
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.20
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	998.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 11.013999939
b = 11.013999939
c = 24.99189949
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Cu	11.000
H	1.000
O	6.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-327.38359036	eV
E0:	-327.01085807	eV
E-fermi:	-0.2436	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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