Title: /molecules 13_Propanediol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9716
Program: vasp 5.3.3
Author: Rellán, Marcos
Formula: C3H8O2
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: 32.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

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

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
20.000000000 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000
0.000000000 0.000000000 20.000000000
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - G-P

1 1 1
0 0 0

JOB |

Gibbs energy: -70.05581569 eV
E0: -70.05774833 eV
dE: 0.00001622629 eV
E-fermi: -5.6804 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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