/Non-Periodic_Systems WO4_pbe_vacc

Title:	/Non-Periodic_Systems WO4_pbe_vacc
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/65408
Program:	vasp 5.3.3
Author:	Benzidi, Hind
Formula:	O4W
Calculation type:	Single point
Functional:	N/A
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.20
ISMEAR:	1
LDIPOL:	F
IDIPOL:	0
NELECT:	36.0000
ENCUT:	500.00
EDIFF:	0.1E-03
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 9.355937958
b = 11.562275887
c = 9.988028526564646
α = 90.0
β = 89.95
γ = 90.0

Nuclei charge


W	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:	-14.84944854	eV
E0:	-14.81052131	eV
E-fermi:	-7.3264	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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