GENERAL INFO

Title: Pd-ECN_A2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6362
Program: ..
Author: Fako, Edvin
Formula: C110H19BN128O5Pd
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: 2
LDIPOL: T
IDIPOL: 3
NELECT: 1148.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-02
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.246923060334597
b = 14.25031589897755
c = 28.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
N 5.000
C 4.000
Pd 16.000
C 4.000
H 1.000
C 4.000
H 1.000
B 3.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.246923060334597
b = 14.25031589897755
c = 28.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
N 5.000
C 4.000
Pd 16.000
C 4.000
H 1.000
C 4.000
H 1.000
B 3.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -2148.01093208 eV
E0: -2148.01093208 eV
dE: 0.0004145656 eV
E-fermi: -0.7637 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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