GENERAL INFO

Title: /beef_molsimps/Ru_41a_2_/VAC/LS INCAR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195429
Program: vasp 5.4.4
Author: Craig, Michael
Formula: C29H19N5Ru
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 168.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 24.514599375
b = 24.09758678
c = 23.037442686
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
N 5.000
Ru 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 24.514599375
b = 24.09758678
c = 23.037442686
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
N 5.000
Ru 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -396.64783632 eV
E0: -396.64783632 eV
dE: 0.00007230422 eV
E-fermi: -4.0838 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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