GENERAL INFO

Title: /redCO2 SnO(001)-Sn(100)-AS-3-COOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35260
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: CHO62Sn162
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: 1025.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.019800186
b = 18.918000698
c = 36.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Sn 4.000
O 6.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.019800186
b = 18.918000698
c = 36.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Sn 4.000
O 6.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

2 2 1
0 0 0

JOB |

Gibbs energy: -1151.45797184 eV
E0: -1151.44459793 eV
dE: 0.0001388575 eV
E-fermi: 1.5764 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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