/H_surface H_surface_1026

Title:	/H_surface H_surface_1026
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/441303
Program:	vasp 6.2.1
Author:	Song, Haohong
Formula:	HCu10Mg10Ni10O40Zn10
Calculation type:	Single point
Functional:	N/A
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.02
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	591.0000
EDIFF:
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 8.44
b = 8.44
c = 22.22
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


H	1.000
Ni	10.000
Mg	2.000
Cu	11.000
Zn	12.000
O	6.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-426.62996930	eV
E0:	-426.62513615	eV
dE:	0.0006474747	eV
E-fermi:	0.6904	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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Report data

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