GENERAL INFO

Title: /CO2 TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198430
Program: vasp 5.4.4
Author: Vidal López, Anna
Formula: C10H4CuMo18O8
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 211.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-04
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.102
b = 9.101999999786992
c = 14.3867
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
C 4.000
Cu 11.000
Mo 6.000
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 = 9.102
b = 9.101999999786992
c = 14.3867
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
C 4.000
Cu 11.000
Mo 6.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -267.92413172 eV
E0: -267.91240280 eV
dE: 9.365594E-7 eV
E-fermi: -0.2125 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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