GENERAL INFO

Title: /Defects/With_PtCl2 PtCl2-N3C_vac_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97311
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: C96Cl2N127Pt
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: 1043.0000
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
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
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: -1901.41683753 eV
E0: -1901.40600443 eV
dE: 0.0001685292 eV
E-fermi: -0.8986 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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