GENERAL INFO

Title: /Gas_phase_molecules HCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101779
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: HCl
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 8.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.475205659462205
b = 10.60363051114599
c = 9.686864775
α = 90.0
β = 90.0
γ = 91.52
Nuclei charge
H 1.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 10.475205659462205
b = 10.60363051114599
c = 9.686864775
α = 90.0
β = 90.0
γ = 91.52
Nuclei charge
H 1.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.475205659462205
b = 10.60363051114599
c = 9.686864775
α = 90.0
β = 90.0
γ = 91.52
Nuclei charge
H 1.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -6.09773417 eV
E0: -6.09773417 eV
dE: 0.00002555557 eV
E-fermi: -7.6054 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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