GENERAL INFO

Title: /Ag/cluster_calcs/Li/4_H2O 4_2600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68646
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H8LiO4
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: 35.0000
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 = 14.0835742
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.00
H 1.00
Li 3.00
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 = 14.083574200000001
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
O 6.00
H 1.00
Li 3.00
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: -59.83305775 eV
E0: -59.82459490 eV
dE: 0.00005872638 eV
E-fermi: -1.9844 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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