GENERAL INFO

Title: /Pt1-C3N4 Pt1-C3N4-CH2+CHCH3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2004
Program: vasp 5.3.5
Author: Pan, Jie
Formula: C27H6N32Pt
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: F
IDIPOL: 0
NELECT: 284.0000
ENCUT: 400.00
EDIFF: 0.1E-04
EDIFFG: -.5E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.246923447
b = 14.25031566594315
c = 21.940958023
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
C 4.000
H 1.000
N 5.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.246923447
b = 14.25031566594315
c = 21.940958023
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
C 4.000
H 1.000
N 5.000
Pt 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -526.27037889 eV
E0: -526.27037889 eV
dE: 0.0009371603 eV
E-fermi: -2.8513 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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