/gas_opt h2

Title:	/gas_opt h2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/12797
Program:	vasp 5.3.3
Author:	Li, Qiang
Formula:	H2
Calculation type:	Geometry optimization
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.01
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	2.0000
ENCUT:	450.00
EDIFF:	0.1E-05
EDIFFG:	-.1E-01
POTIM:	0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:


a = 13.0
b = 13.0
c = 13.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


H	1.00

Coordinate type :Both Cartesian Fractional

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

Final geometry

Cell parameters:


a = 13.0
b = 13.0
c = 13.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


H	1.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-6.76650618	eV
E0:	-6.76650618	eV
dE:	0.000007143497	eV
E-fermi:	-10.2455	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

{ }

Report data

Creative Commons License

This HTML file

Creative Commons License