GENERAL INFO

Title: COOHCHOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/371163
Program: vasp 5.4.4
Author: Cai, Wenwei
Formula: C2H3Ni64O3
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 669.0000
ENCUT: 400.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.829199791
b = 9.829199791355054
c = 19.012800217
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.829199791
b = 9.829199791355054
c = 19.012800217
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -397.76800553 eV
E0: -397.68465564 eV
dE: 0.0006382228 eV
E-fermi: 1.6978 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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