/Non-Periodic_Systems H2O_pbesol

Title:	/Non-Periodic_Systems H2O_pbesol
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/65404
Program:	vasp 5.3.3
Author:	Benzidi, Hind
Formula:	H2O
Calculation type:	Single point
Functional:	PBEsol
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.20
ISMEAR:	1
LDIPOL:	F
IDIPOL:	0
NELECT:	8.0000
ENCUT:	500.00
EDIFF:	0.1E-03
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.0
b = 10.0
c = 10.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


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:	-13.49722799	eV
E0:	-13.50109326	eV
E-fermi:	-6.9097	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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