GENERAL INFO

Title: /Rh/100/adsorption/COCO opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107882
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2O2Rh72
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: 668.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.445777645
b = 11.445777645
c = 20.722888822
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Rh 9.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.445777644551669
b = 11.445777644551669
c = 20.722888822275834
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Rh 9.00
C 4.00
O 6.00
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: -521.38718825 eV
E0: -521.34600725 eV
dE: -0.0002881532 eV
E-fermi: 1.0126 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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