GENERAL INFO

Title: AgCu_ts_fr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304920
Program: vasp 6.1.1
Author: Li, Hsien-Chin
Formula: CH2Ag26CuNO2
Calculation type: Frequencies
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 326.0000
ENCUT: 400.00
EDIFF: 0.1E-05
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.667900085
b = 8.667900085184792
c = 64.174301148
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ag 11.000
Cu 17.000
N 5.000
H 1.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -117.62448974 eV
E0: -117.58039127 eV
dE: -0.002445278 eV
E-fermi: -3.1227 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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