GENERAL INFO

Title: 1_ads-b-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193968
Program: vasp 5.4.1
Author: Mates Torres, Eric
Formula: C3H5Cd36NO2S37
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: 691.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-04
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.6195
b = 12.61949999995001
c = 31.1083
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cd 12.000
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 = 12.6195
b = 12.61949999995001
c = 31.1083
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cd 12.000
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

3 3 1
0 0 0

JOB |

Gibbs energy: -291.41316116 eV
E0: -291.40395596 eV
dE: 0.000001054948 eV
E-fermi: -0.7855 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License