GENERAL INFO

Title: /opt/Co/CH4 top
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22656
Program: vasp 5.4.4
Author: Garcia, Sergio Pablo
Formula: CH4Co36
Calculation type: Single point
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: 332.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.502783
b = 7.502782163629769
c = 21.021739
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Co 9.000
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

5 5 1
0 0 0

JOB |

Gibbs energy: -269.94755523 eV
E0: -269.95477272 eV
E-fermi: 1.189 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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