GENERAL INFO

Title: /Ag/cluster_calcs/K_SS_IP/6_H2O 6_7000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95810
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H12KO6
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: 57.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.174589
b = 15.174589125865516
c = 15.708673
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.00
H 1.00
K 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.174589
b = 15.174589125865516
c = 15.708673000000001
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.00
H 1.00
K 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -87.67257564 eV
E0: -87.66411279 eV
dE: 0.00008025045 eV
E-fermi: -1.8831 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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