GENERAL INFO

Title: /Ref_Structures H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/196841
Program: vasp 5.4.1
Author: Brennan, Kevin
Formula: H2O
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 8.0000
ENCUT: 700.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.020597373
b = 19.992671823
c = 19.986747138
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 20.020597373
b = 19.992671823
c = 19.986747138
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
O 6.000
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: -14.72545851 eV
E0: -14.72932378 eV
dE: 0.00004106661 eV
E-fermi: -7.3768 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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