GENERAL INFO

Title: /IrO2(110)/CxHyS/Propane-2-thione/top_Obr config_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101327
Program: vasp 5.4.4
Author: Van Hout, Thomas
Formula: C3H6Ir40O80S
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: 864.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 6.357999802
b = 12.797400475
c = 30.249900818
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ir 9.00
O 6.00
C 4.00
H 1.00
S 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 6.3579998016
b = 12.7974004746
c = 30.2499008179
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ir 9.00
O 6.00
C 4.00
H 1.00
S 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -906.67463546 eV
E0: -906.62754070 eV
dE: 0.0003069559 eV
E-fermi: 0.7542 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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