GENERAL INFO

Title: /Profiles/mpg-C₃N₄ VPH-mpg-C₃N₄
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69229
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C104H9N128O
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: 1071.0000
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 4.00
N 5.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.09032816799719
b = 14.09223491728618
c = 28.458985780279722
α = 89.57
β = 89.51
γ = 60.05
Nuclei charge
C 4.00
N 5.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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