GENERAL INFO

Title: /opt/Fe/H top
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22597
Program: vasp 5.4.4
Author: Garcia, Sergio Pablo
Formula: HFe36
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: 289.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.1000

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
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: -289.34634121 eV
E0: -289.34709671 eV
E-fermi: -0.6108 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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