GENERAL INFO

Title: /Low_coverage/Configurational_space (321)_configuration_C2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19265
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C3H6Au64NO2S
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: 745.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.969400406
b = 10.045999527126346
c = 23.220899582
α = 90.0
β = 90.0
γ = 104.96
Nuclei charge
Au 11.000
S 6.000
H 1.000
C 4.000
O 6.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.969400406
b = 10.045999527126346
c = 23.220899582
α = 90.0
β = 90.0
γ = 104.96
Nuclei charge
Au 11.000
S 6.000
H 1.000
C 4.000
O 6.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -299.30395977 eV
E0: -299.30285217 eV
dE: 0.00004752411 eV
E-fermi: 0.6666 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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