GENERAL INFO

Title: /adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/a hexdt_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215745
Program: vasp 5.4.4
Author: Ciotti, Anna: Sahm, Constantin: Badiani, Vivek: Sokołowski, Kamil: Neri, Gaia: Cowan, Alexander: Reisner, Erwin
Formula: C17H40N4NiO3PS2Se48Zn48
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: 1037.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 17.238
b = 16.2522
c = 21.0946
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
N 5.000
Ni 10.000
O 6.000
P 5.000
S 6.000
Se 6.000
Zn 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 17.238
b = 16.2522
c = 21.0946
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
N 5.000
Ni 10.000
O 6.000
P 5.000
S 6.000
Se 6.000
Zn 12.000
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: -677.47565738 eV
E0: -677.46886414 eV
dE: 0.00003699612 eV
E-fermi: -0.5801 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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