GENERAL INFO

Title: hrol_nch1oh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28564
Program: vasp 5.4.4
Author: Chuong Nguyën, Huu
Formula: C65H3N4O2
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: 295.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 12.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
N 5.000
O 6.000
C 4.000
O 6.000
H 1.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 12.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
N 5.000
O 6.000
C 4.000
O 6.000
H 1.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -652.94851333 eV
E0: -652.94360235 eV
dE: 0.00004242061 eV
E-fermi: -1.4974 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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