GENERAL INFO

Title: /isolated_species/znse/bulk bulk
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215692
Program: vasp 5.4.1
Author: Ciotti, Anna: Sahm, Constantin: Badiani, Vivek: Sokołowski, Kamil: Neri, Gaia: Cowan, Alexander: Reisner, Erwin
Formula: Se4Zn4
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 72.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-03
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.746
b = 5.746
c = 5.746
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zn 12.000
Se 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 5.746
b = 5.746
c = 5.746
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zn 12.000
Se 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 5
0 0 0

JOB |

Gibbs energy: -24.75137232 eV
E0: -24.75137197 eV
E-fermi: 1.8746 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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