Title: /Solvated_Calculations M_diss_charge_-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5564
Program: vasp 5.3.3
Author: Rellán, Marcos
Formula: C6H13Mo12O46PSr
Calculation type: N/A
Functional: N/A
Shell type: (ISPIN )

SETTINGS

SIGMA:
ISMEAR:
NELECT:
EDIFF:
EDIFFG:
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
Sr 24.670 1.606

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
Lattice vectors
19.350000000 0.000000000 0.000000000
0.000000000 19.350000000 0.000000000
0.000000000 0.000000000 19.350000000
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: -551.01851633 eV
E0: -551.01851633 eV
dE: 0.0002128309 eV
E-fermi: 403.0635 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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