GENERAL INFO

Title: /Auₓ-chiral_inducers_deposition/Au-cystine/Au-cystine_S-Au conf3-2-Au-cystine_S-Au-s3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120888
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C6H12Au102N2O4S2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 1204.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 16.405199051
b = 11.231900215311603
c = 24.139099121
α = 90.0
β = 90.0
γ = 79.48
Nuclei charge
Au 11.000
S 6.000
O 6.000
N 5.000
C 4.000
H 1.000
Au 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 16.405199
b = 11.23190056471268
c = 24.139099
α = 90.0
β = 90.0
γ = 79.48
Nuclei charge
Au 11.000
S 6.000
O 6.000
N 5.000
C 4.000
H 1.000
Au 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -511.02751056 eV
E0: -511.01656157 eV
dE: 0.0001540258 eV
E-fermi: 1.1627 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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