GENERAL INFO

Title: Figure 4g iv (Figure 4i)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217085
Program: vasp 5.4.4
Author: Dandu, Naveen: Rojas, Tomas: Ngo, Anh: Hla, Saw-Wai
Formula: C42H30Au252FeN6
Calculation type: Geometry optimization
Functional: N/A+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 3008.0000
ENCUT: 600.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.1000
LDAUL: -1 -1 2 -1 -1
LDAUU: 0 0 3.0 0 0
LDAUJ: 0 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.194969671
b = 29.981754452
c = 34.711178197
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.000
C 4.000
Fe 8.000
H 1.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 20.194969671
b = 29.981754452
c = 34.711178197
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.000
C 4.000
Fe 8.000
H 1.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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