GENERAL INFO

Title: /Ag/111/Cs_3_H2O/NEB/H2O_e_H freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68445
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: H6Ag72CsO3
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 825.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.532804362
b = 12.733539560584594
c = 23.421493928
α = 90.0
β = 90.0
γ = 82.69
Nuclei charge
Ag 11.00
Cs 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: -233.38984932 eV
E0: -233.38175990 eV
dE: 0.0009126818 eV
E-fermi: 1.0727 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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