GENERAL INFO

Title: /opt_freq/Fe/CH4 sb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22309
Program: vasp 5.4.4
Author: Garcia, Sergio Pablo
Formula: CH4Fe36
Calculation type: Frequencies
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 296.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.495159
b = 7.357022776741758
c = 21.006984
α = 90.0
β = 90.0
γ = 54.74
Nuclei charge
Fe 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: -309.08719538 eV
E0: -309.10169428 eV
dE: 0.0003180615 eV
E-fermi: -0.389 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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