GENERAL INFO

Title: /N3C_vacancy_formation/N3C_vacancy_formation_1N a4_PtCl3_H3_Cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/98922
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: C96H3Cl5N128Pt
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: 1072.0000
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
H 1.000
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
H 1.000
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: -1931.27742102 eV
E0: -1931.26535945 eV
dE: -0.00006723121 eV
E-fermi: -0.4207 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License