GENERAL INFO

Title: /scan/chem_pot_scan/chem_pot/HI HI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99697
Program: vasp 5.4.4
Author: Benzidi, Hind
Formula: H8I8
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 64.0000
ENCUT: 500.00
EDIFF: 0.1E-03
EDIFFG: -.1E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.464362449991997
b = 8.466599577097499
c = 9.925958469449345
α = 115.25
β = 115.0
γ = 90.22
Nuclei charge
H 1.000
I 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.796842845685213
b = 7.794409050389106
c = 8.12686289366167
α = 118.57
β = 118.61
γ = 90.12
Nuclei charge
H 1.000
I 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -315.69552089 eV
E0: -315.69552089 eV
dE: -0.0171957 eV
E-fermi: 2.656 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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