/termination/A1_term/H2 H2

Title:	/termination/A1_term/H2 H2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99719
Program:	vasp 6.4.2
Author:	Benzidi, Hind
Formula:	H2
Calculation type:	Single point
Functional:	PBEsol
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	2.0000
EDIFF:
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


H	1.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-6.26175273	eV
E0:	-6.26175273	eV
E-fermi:	-10.2815	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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