/VO2_M1_config1_relaxed VO2_M1_config1_scan

Title:	/VO2_M1_config1_relaxed VO2_M1_config1_scan
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/65460
Program:	vasp 5.4.4
Author:	Benzidi, Hind
Formula:	O8V4
Calculation type:	Frequencies
Functional:	N/A
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	100.0000
ENCUT:	400.00
EDIFF:	0.1E-07
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 5.320352031972636
b = 4.545338836
c = 5.372867105088895
α = 90.0
β = 116.96
γ = 90.0

Nuclei charge


V	13.000
O	6.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-151.13935995	eV
E0:	-151.13935995	eV
dE:	-0.00109806	eV
E-fermi:	6.2975	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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