GENERAL INFO

Title: /opt/intermediates/Ir/CH3I hcp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26873
Program: vasp 5.4.4
Author: Pablo-García, Sergio
Formula: CH3IIr36
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: 338.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.143749
b = 8.143748303092686
c = 21.649343
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ir 9.00
C 4.00
H 1.00
I 7.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.143749
b = 8.143748303092686
c = 21.649343
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ir 9.00
C 4.00
H 1.00
I 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: -328.38797738 eV
E0: -328.38640114 eV
dE: 0.0001287285 eV
E-fermi: 1.6842 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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