GENERAL INFO

Title: Glu
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200046
Program: vasp 5.4.4
Author: Mates Torres, Eric
Formula: C10H16N3O6S
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 114.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-03
POTIM: 0.0500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 29.559061090051202
b = 20.956013967090048
c = 21.2965745745687
α = 90.2
β = 90.43
γ = 89.9
Nuclei charge
S 6.000
O 6.000
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 = 29.559061090051202
b = 20.956013967090048
c = 21.2965745745687
α = 90.2
β = 90.43
γ = 89.9
Nuclei charge
S 6.000
O 6.000
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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -233.81980683 eV
E0: -233.81980683 eV
dE: 0.00002341255 eV
E-fermi: -4.6185 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License