GENERAL INFO

Title: H2O_solvated_PBEsol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/2166
Program: vasp 5.3.3
Author: Hegner, Franziska Simone
Formula: H2O
Calculation type: Geometry optimization
Functional: PBEsol
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.02
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 8.0000
ENCUT: 700.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.5
b = 14.0
c = 14.5
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 13.5
b = 14.0
c = 14.5
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma # automatic gamma point grid

JOB |

Gibbs energy: -13.90801607 eV
E0: -13.90801607 eV
dE: 0.00002900294 eV
E-fermi: -6.0615 eV

Eigenvalues

Spin alpha

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Structure

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