GENERAL INFO

Title: /Profiles/mpg-C₃N₄ EP-mpg-C₃N₄
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69226
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C104H10N128O
Calculation type: Geometry optimization
Functional: N/A
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-05
EDIFFG: -.3E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.090328167936283
b = 14.092234917421283
c = 28.458985780280603
α = 89.57
β = 89.51
γ = 60.05
Nuclei charge
C 4.000
N 5.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.090328167936283
b = 14.092234917421283
c = 28.458985780280603
α = 89.57
β = 89.51
γ = 60.05
Nuclei charge
C 4.000
N 5.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -2017.67063574 eV
E0: -2017.67062681 eV
dE: 0.0003545082 eV
E-fermi: -0.4469 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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