GENERAL INFO

Title: /FG_dataset/group2/ir/111 ir-4803-a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/44828
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: C4H8Ir48
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 456.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.484593003
b = 9.484593002616514
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ir 9.00
H 1.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.484593003
b = 9.484593002616514
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ir 9.00
H 1.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -474.63248857 eV
E0: -474.61409376 eV
dE: 0.00007376727 eV
E-fermi: 2.0076 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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