GENERAL INFO

Title: /gas cy
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93450
Program: vasp 5.4.4
Author: Loveday, Oliver
Formula: C18H33P
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: 110.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.0
b = 15.5
c = 16.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
P 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 = 15.0
b = 15.5
c = 16.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
P 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

2 2 2
0 0 0

JOB |

Gibbs energy: -291.65084564 eV
E0: -291.65084564 eV
dE: 0.00001773253 eV
E-fermi: -4.1733 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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