GENERAL INFO

Title: /redCO2 Co(0001)-(3x3)-COOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97296
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CHCo36O2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 341.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.53
b = 7.529999999569739
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Co 9.00
O 6.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.53
b = 7.530000000002751
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Co 9.00
O 6.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

4 5 1
0 0 0

JOB |

Structure

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