GENERAL INFO

Title: /N3C_vacancy_formation/N3C_vacancy_formation_1N a6_PtCl3_N2C_vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/98924
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: C96Cl5N127Pt
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1064.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.209827162242549
b = 14.212355115608084
c = 25.000000001827477
α = 90.0
β = 90.0
γ = 59.97
Nuclei charge
C 4.000
N 5.000
Cl 7.000
Pt 10.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.209827162242549
b = 14.212355115608084
c = 25.000000001827477
α = 90.0
β = 90.0
γ = 59.97
Nuclei charge
C 4.000
N 5.000
Cl 7.000
Pt 10.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1909.09465659 eV
E0: -1909.06916350 eV
dE: 0.00004870227 eV
E-fermi: -0.7728 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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