GENERAL INFO

Title: gas-vo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1358
Program: vasp 5.3.3
Author: García Muelas, Rodrigo
Formula: C7H16O7
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 86.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1500
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
C 1.750 1.452
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -169.35136137 eV
E0: -169.35329400 eV
E-fermi: -5.7171 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License