Title: /beef_molsimps/Ru_3a1_28/OH/LS INCAR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195452
Program: vasp 5.4.4
Author: Craig, Michael
Formula: C25H18N3O5Ru
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: 171.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 22.884677578
b = 20.956910405
c = 29.834554787
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
22.884677578 0.000000000 0.000000000
0.000000000 20.956910405 0.000000000
0.000000000 0.000000000 29.834554787
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: -372.30136517 eV
E0: -372.30136517 eV
dE: 0.000131877 eV
E-fermi: -4.4207 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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