GENERAL INFO

Title: /VO2_M1_config1_relaxed VO2_M1_config1_gga
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65465
Program: vasp 5.4.4
Author: Benzidi, Hind
Formula: O8V4
Calculation type: Geometry optimization
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: 500.00
EDIFF: 0.1E-03
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.282040554688096
b = 4.528220831
c = 5.502871190418711
α = 90.0
β = 116.55
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

Final geometry

Cell parameters:
a = 5.388090513652338
b = 4.588771621
c = 5.457949398506171
α = 90.0
β = 117.17
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

MOLECULAR INFO

Kpoint list

Scheme - explicit

JOB |

Gibbs energy: -103.40701385 eV
E0: -103.40678895 eV
dE: -0.0007281917 eV
E-fermi: 6.0799 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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