GENERAL INFO

Title: 24r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200034
Program: vasp 5.4.4
Author: Mates Torres, Eric
Formula: C3H7Ag26Au38NO2S
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 746.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-03
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.930676959
b = 11.930676959388846
c = 37.322625834
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ag 11.000
Au 11.000
C 4.000
H 1.000
N 5.000
O 6.000
S 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.930676959
b = 11.930676959388846
c = 37.322625834
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ag 11.000
Au 11.000
C 4.000
H 1.000
N 5.000
O 6.000
S 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -159.14891040 eV
E0: -159.14341594 eV
dE: 0.000003564368 eV
E-fermi: -2.254 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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