GENERAL INFO

Title: /Intermediates/Fe/100 N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/76157
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: Fe54N
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 437.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.48793214
b = 8.48793214
c = 22.073276783
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 8.00
N 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.48793213973805
b = 8.48793213973805
c = 22.07327678311504
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 8.00
N 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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