GENERAL INFO

Title: /Solvated_Calculations M_diss_charge_0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5569
Program: vasp 5.3.3
Author: Rellán, Marcos
Formula: C6H15Mo12O46P
Calculation type: Single point
Functional: N/A
Shell type: (ISPIN )

SETTINGS

SIGMA:
ISMEAR:
NELECT:
EDIFF:
POTIM:
LDAUL: 2 -1 -1 -1 -1 -1
LDAUU: 4.5 0.0 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 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
P 7.840 1.705
O 0.700 1.342
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 19.35
b = 19.35
c = 19.35
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Mo 14.000
P 5.000
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

1 1 1
0 0 0

JOB |

Gibbs energy: -548.32066683 eV
E0: -548.32066683 eV
dE: 0.0003405019 eV
E-fermi: -35.4312 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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