GENERAL INFO

Title: /Low_coverage (110)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19262
Program: vasp 5.3.5
Author: Morales-Vidal, Jordi
Formula: C3H7Au72NO2S
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: 834.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.303899288
b = 8.700299978
c = 25.15019989
α = 90.0
β = 90.0
γ = 90.0
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 = 12.303899288
b = 8.700299978
c = 25.15019989
α = 90.0
β = 90.0
γ = 90.0
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: -338.05052112 eV
E0: -338.04804260 eV
dE: 0.00005136043 eV
E-fermi: 2.0215 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License