/O2_reoxidation H2_ads_on_extra_O

Title:	/O2_reoxidation H2_ads_on_extra_O
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286257
Program:	vasp 6.2.1
Author:	Tangpakonsab, Parinya
Formula:	H2Cu40O41
Calculation type:	N/A
Functional:	PBE+U
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.10
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	688.0000
EDIFF:
EDIFFG:
POTIM:	0.5000
LDAUL:	2 -1 -1
LDAUU:	7 0 0
LDAUJ:	0 0 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 11.58057785
b = 6.199443340560236
c = 22.282234192
α = 90.0
β = 90.0
γ = 104.35

Nuclei charge


Cu	11.000
O	6.000
H	1.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-337.34560127	eV
E0:	-337.34560127	eV
dE:	-0.00007037394	eV
E-fermi:	-0.7893	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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Report data

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