GENERAL INFO

Title: /High_coverage (111)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19256
Program: vasp 5.3.5
Author: Morales-Vidal, Jordi
Formula: C6H14Au64N2O4S2
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: 788.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.600399971
b = 11.600399971296536
c = 22.103700638
α = 90.0
β = 90.0
γ = 120.0
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 = 11.600399971
b = 11.600399971296536
c = 22.103700638
α = 90.0
β = 90.0
γ = 120.0
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: -388.05453915 eV
E0: -388.04458954 eV
dE: 0.0001373179 eV
E-fermi: 1.9363 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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