GENERAL INFO

Title: /opt_freq/Ru/CH3 fcc1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22150
Program: vasp 5.4.4
Author: Garcia, Sergio Pablo
Formula: CH3Ru36
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 295.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.13779998
b = 8.137799976885344
c = 21.5632
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.000
C 4.000
H 1.000
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: -314.77763568 eV
E0: -314.75719607 eV
dE: -0.0009479948 eV
E-fermi: 2.4671 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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