GENERAL INFO

Title: /Ag/cluster_calcs/Ba/5_H2O/5_6000 sol_vs37_of
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95789
Program: vasp 5.3.5
Author: Seemakurthi, Ranga Rohit
Formula: H10BaO5
Calculation type: Single point
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: 50.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.174589
b = 15.174589125865516
c = 14.4674956
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.00
H 1.00
Ba 10.00
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: -73.85941565 eV
E0: -73.85941565 eV
E-fermi: -2.1134 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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