GENERAL INFO

Title: bi001_oco
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59179
Program: vasp 5.4.4
Author: Naeem, Muhammad Saad
Formula: CBi200O2
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: T
IDIPOL: 3
NELECT: 1016.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 22.913
b = 22.91300004053701
c = 35.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Bi 5.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 22.913
b = 22.91300004053701
c = 35.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Bi 5.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 22.913
b = 22.91300004053701
c = 35.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Bi 5.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 22.913
b = 22.91300004053701
c = 35.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Bi 5.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -790.25166138 eV
E0: -790.19867611 eV
dE: -0.0001036454 eV
E-fermi: -0.126 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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