Title: /beef_molsimps/Ru_3a1_30/OOH/LS INCAR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195442
Program: vasp 5.4.4
Author: Craig, Michael
Formula: C17H14N3O6Ru
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: 141.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 22.589197043
b = 21.020015436
c = 25.971570507
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
22.589197043 0.000000000 0.000000000
0.000000000 21.020015436 0.000000000
0.000000000 0.000000000 25.971570507
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -285.24123639 eV
E0: -285.24123639 eV
dE: 0.0005216493 eV
E-fermi: -4.4546 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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