Title: ADS_a6_ac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9460
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C212H2AuN4
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 881.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
7.400965934 12.818849059 0.000000000
-7.400965934 12.818849059 0.000000000
0.000000000 0.000000000 19.000000000
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Gibbs energy: -2006.99441927 eV
E0: -2006.98295175 eV
dE: 0.00002534327 eV
E-fermi: 0.8922 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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