GENERAL INFO

Title: /Ref_Structures H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/196849
Program: vasp 5.4.4
Author: Brennan, Kevin
Formula: H2
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: T
IDIPOL: 3
NELECT: 2.0000
ENCUT: 700.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 19.964150053
b = 20.017949107
c = 20.017949107
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 19.964150053
b = 20.017949107
c = 20.017949107
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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

1 1 1
0 0 0

JOB |

Gibbs energy: -7.46638847 eV
E0: -7.47025374 eV
E-fermi: -10.643 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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