GENERAL INFO

Title: /SD_Fe/001/adsorption/CH2 SD_Fe_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107985
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH16Br32Fe37O14
Calculation type: Geometry optimization
Functional: PBE+U
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: 846.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: 2 -1 -1 -1 -1
LDAUU: 4 0 0 0 0
LDAUJ: 0 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.828968145
b = 14.80899672
c = 24.286051794
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 14.00
Br 7.00
H 1.00
O 6.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.828968144861264
b = 14.808996720316804
c = 24.286051794319686
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 14.00
Br 7.00
H 1.00
O 6.00
C 4.00
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 0.0 0.0

JOB |

Gibbs energy: -460.42612229 eV
E0: -460.42325171 eV
dE: 0.00009066656 eV
E-fermi: -0.4973 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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