GENERAL INFO

Title: bulk_n_PHI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8699
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C72H18N102
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 816.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-02
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 22.334315827917642
b = 22.338323410277617
c = 6.414119983
α = 90.0
β = 90.0
γ = 119.96
Nuclei charge
N 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 22.334315827917642
b = 22.338323410277617
c = 6.414119983
α = 90.0
β = 90.0
γ = 119.96
Nuclei charge
N 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1570.11832843 eV
E0: -1570.11832843 eV
dE: 0.0001798102 eV
E-fermi: -0.8165 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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