GENERAL INFO

Title: /oxidation/Ru(0001)+HHDMA 4O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1513
Program: vasp 5.3.3
Author: Li, Qiang
Formula: C6H18NO9PRu16
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: 234.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: 0.2E-02
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
P 7.840 1.705
H 0.140 1.001
O 0.700 1.342
N 1.230 1.397
C 1.750 1.452

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.424399853
b = 5.424399852765091
c = 45.187000275
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ru 8.00
P 5.00
H 1.00
O 6.00
N 5.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.424399853
b = 5.424399852765091
c = 45.187000275
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ru 8.00
P 5.00
H 1.00
O 6.00
N 5.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -337.57364566 eV
E0: -337.56910475 eV
dE: -0.00137151 eV
E-fermi: 1.1885 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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