GENERAL INFO

Title: /Molecules MEMI
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194343
Program: vasp 5.4.4
Author: Mates Torres, Eric
Formula: C6H10N2S
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: 50.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 21.83301
b = 17.97233
c = 17.09134
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
S 6.000
C 4.000
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 21.83301
b = 17.97233
c = 17.09134
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
S 6.000
C 4.000
N 5.000
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

1 1 1
0 0 0

JOB |

Gibbs energy: -109.44360146 eV
E0: -109.44355321 eV
dE: 0.000005852265 eV
E-fermi: -2.4978 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License