GENERAL INFO

Title: /Multi_Br/Ru/bulk/Br_02 Br_02
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22913
Program: vasp 5.4.4
Author: Garcia, Sergio Pablo
Formula: Br2Ru36
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 302.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.137799978
b = 8.137799978117393
c = 21.563199997
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
Br 7.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.137799978
b = 8.137799978117393
c = 21.563199997
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.00
Br 7.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -325.09224087 eV
E0: -325.07917310 eV
dE: 0.001216602 eV
E-fermi: 2.5089 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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