GENERAL INFO

Title: /1Propanol_Propylene 1propanolH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9664
Program: vasp 5.3.3
Author: Rellán, Marcos
Formula: C3H8Mo36O108
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: 1172.0000
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]

Initial geometry

Cell parameters:
a = 11.134499788
b = 11.799299955
c = 28.209999085
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mo 14.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.134499788
b = 11.799299955
c = 28.209999085
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mo 14.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - G-P

3 3 1
0 0 0

JOB |

Gibbs energy: -1141.23267328 eV
E0: -1141.23267328 eV
dE: 0.0001775295 eV
E-fermi: -1.1634 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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