GENERAL INFO

Title: /Ag/100/K_3_H2O/H_ sol_vs37_on
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68560
Program: vasp 5.3.5
Author: Seemakurthi, Ranga Rohit
Formula: H7Ag72KO3
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: F
IDIPOL: 0
NELECT: 826.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.5000

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
K 9.00
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 = 12.393917301
b = 12.393917301
c = 26.767652579
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ag 11.00
K 9.00
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

3 3 1
0 0 0

JOB |

Gibbs energy: -234.97812825 eV
E0: -234.97007027 eV
E-fermi: 0.0018 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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