GENERAL INFO

Title: /beef_molsimps/Ru_32a_32/OOH/LS INCAR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195499
Program: vasp 5.4.4
Author: Craig, Michael
Formula: C21H15N6O4Ru
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
Multiplicity : 1.0000
NELECT: 161.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 25.520350685
b = 24.585691843
c = 21.849057937
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
N 5.000
O 6.000
Ru 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 25.520350685
b = 24.585691843
c = 21.849057937
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
H 1.000
N 5.000
O 6.000
Ru 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -337.63581496 eV
E0: -337.63581496 eV
dE: 0.000074872 eV
E-fermi: -4.3204 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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