Title: /solvation//solvation solv 1_hexene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12815
Program: vasp 5.3.3
Author: Li, Qiang
Formula: C6H12
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.01
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 36.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1000

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
15.000000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000
0.000000000 0.000000000 15.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -98.60625009 eV
E0: -98.60625009 eV
dE: 0.00004871715 eV
E-fermi: -7.0759 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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