GENERAL INFO

Title: Bulk_Bi
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59161
Program: vasp 5.4.4
Author: Naeem, Muhammad Saad
Formula: Bi6
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 30.0000
ENCUT: 600.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.609586
b = 4.609586366390156
c = 11.975473
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Bi 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 4.58257492
b = 4.582575279863489
c = 12.116991629
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Bi 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -23.24833390 eV
E0: -23.24815889 eV
dE: 0.0006005162 eV
E-fermi: 4.8475 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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