Title: Ru-31202
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2454
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: C3HO2Ru36
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 313.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ru 4.168 1.639
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.137799978
b = 8.137799978117393
c = 21.563199997
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
8.137799978 0.000000000 0.000000000
4.068899989 7.047541512 0.000000000
0.000000000 0.000000000 21.563199997
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: -361.60314254 eV
E0: -361.58809007 eV
dE: 0.000119252 eV
E-fermi: 2.1769 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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