Title: /12Enol_Acetol 12enol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9682
Program: vasp 5.3.3
Author: Rellán, Marcos
Formula: C3H6Mo36O109
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1176.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: 2 -1 -1 -1
LDAUU: 4.5 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Mo 24.670 1.639
O 0.700 1.342
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.134499788
b = 11.799299955
c = 28.209999085
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
11.134499788 0.000000000 0.000000000
0.000000000 11.799299955 0.000000000
0.000000000 0.000000000 28.209999085
Nuclei charge

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

MOLECULAR INFO

Kpoint list

Scheme - G-P

3 3 1
0 0 0

JOB |

Gibbs energy: -1139.31401023 eV
E0: -1139.31401015 eV
dE: 0.0001749432 eV
E-fermi: -1.1939 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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