GENERAL INFO

Title: /adsorption/dithiols/edt/edt_znse/monodentate edt_monodentate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215756
Program: vasp 5.4.4
Author: Ciotti, Anna: Sahm, Constantin: Badiani, Vivek: Sokołowski, Kamil: Neri, Gaia: Cowan, Alexander: Reisner, Erwin
Formula: C2H6S2Se8Zn8
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: 170.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.746
b = 8.1261
c = 21.0946
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zn 12.000
Se 6.000
C 4.000
H 1.000
S 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.746
b = 8.1261
c = 21.0946
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zn 12.000
Se 6.000
C 4.000
H 1.000
S 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -98.60803904 eV
E0: -98.60803904 eV
dE: 0.00001344842 eV
E-fermi: -1.6567 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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