GENERAL INFO

Title: 111-Ir-ac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31061
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C2H2Ir144
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 1306.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 16.304321202
b = 16.304320509705157
c = 16.606048
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ir 9.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 16.304321202
b = 16.304320509705157
c = 16.606048
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ir 9.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst-Pack

3 3 1
0 0 0

JOB |

Gibbs energy: -1309.92687471 eV
E0: -1309.94882299 eV
dE: -0.00000752398 eV
E-fermi: 3.0333 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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