GENERAL INFO

Title: /Ni_F_Ni_1/110_001/2_layer/i221101 opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97440
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2H22F12Ni56O21
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: 800.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: -1 -1 2 -1 -1 -1
LDAUU: 0 0 5.5 0 0.0 0
LDAUJ: 0 0 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.905780646
b = 11.90343992359028
c = 23.61522668
α = 90.0
β = 90.0
γ = 63.74
Nuclei charge
F 7.00
H 1.00
Ni 10.00
O 6.00
Ni 10.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.905780645955653
b = 11.903439923186815
c = 23.615226679846337
α = 90.0
β = 90.0
γ = 63.74
Nuclei charge
F 7.00
H 1.00
Ni 10.00
O 6.00
Ni 10.00
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

3 2 1
0.0 0.0 0.0

JOB |

Gibbs energy: -548.34473366 eV
E0: -548.32877087 eV
dE: 0.0002361565 eV
E-fermi: -0.1214 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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