GENERAL INFO

Title: /ni3p2_ni2p/ts_methyl_but_ol c2h6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12943
Program: vasp 5.4.4
Author: Li, Qiang
Formula: C5H12Ni72OP36
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 938.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.753000259
b = 11.752799988298879
c = 23.456600189
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
P 5.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.753000259
b = 11.752799988298879
c = 23.456600189
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ni 10.00
P 5.00
H 1.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -730.33481625 eV
E0: -730.35999372 eV
dE: 0.0002774348 eV
E-fermi: 2.1054 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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