GENERAL INFO

Title: MDsnap_trimer1_4160
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/11496
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C96N128Pd3
Calculation type: Single point
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 1072.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.246923060334597
b = 14.25031589897755
c = 21.940958
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
N 5.000
C 4.000
Pd 16.000
Pd 16.000
Pd 16.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -2221.25158424 eV
E0: -2221.21519946 eV
E-fermi: -0.0624 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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