GENERAL INFO

Title: /Ag/100/K_3_H2O/NEB/CO2+H2O_e_COOH TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68556
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH6Ag72KO5
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 841.0000
ENCUT: 450.00
EDIFF: 0.1E-02
EDIFFG: -.5E-01
POTIM: 0.0000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.393917301
b = 12.393917301
c = 26.767652579
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.00
C 4.00
O 6.00
K 9.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.393917301436005
b = 12.393917301436005
c = 26.76765257945915
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.00
C 4.00
O 6.00
K 9.00
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

3 3 1
0 0 0

JOB |

Gibbs energy: -253.18209837 eV
E0: -253.17081811 eV
dE: 0.0001572172 eV
E-fermi: -0.1411 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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