Title: /Gly_12Enol TS_GlyHa_Glya
Browse item: https://www.iochem-bd.org:443/handle/10/2895
Program: vasp 5.3.3
Author: Rellán, Marcos: Institute of Chemical Research of Catalonia
Formula: C3H8Mo36O110
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: 1184.0000
ENCUT: 450.00
EDIFF: 0.1E-04
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 u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - G-P

3 3 1
0 0 0

JOB |

Gibbs energy: -1153.64977392 eV
E0: -1153.64188009 eV
dE: 0.0006728153 eV
E-fermi: -0.9341 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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