Title: /ts 01_13_r
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1546
Program: vasp 5.3.3
Author: Li, Qiang
Formula: C5H9O3Ru64
Calculation type: Single point
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: 559.0000
ENCUT: 450.00
EDIFF: 0.1E-04
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 = 10.848799706
b = 10.848799706030182
c = 26.434499741
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
10.848799706 0.000000000 0.000000000
-5.424399853 9.395336146 0.000000000
0.000000000 0.000000000 26.434499741
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Gibbs energy: -663.43775403 eV
E0: -663.41688377 eV
E-fermi: 1.3386 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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