GENERAL INFO

Title: /Intermediates COOH_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194390
Program: vasp 5.4.4
Author: Mates Torres, Eric
Formula: C13H21N4O2S2Se16Zn16
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: 405.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.0500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.4816
b = 8.1187
c = 21.0896
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zn 12.000
Se 6.000
S 6.000
C 4.000
N 5.000
H 1.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.4816
b = 8.1187
c = 21.0896
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zn 12.000
Se 6.000
S 6.000
C 4.000
N 5.000
H 1.000
C 4.000
O 6.000
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 5 1
0 0 0

JOB |

Gibbs energy: -349.01171467 eV
E0: -349.01070130 eV
dE: 0.00002270602 eV
E-fermi: -0.8353 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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