GENERAL INFO

Title: /bulk InPd3-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29491
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: In4Pd12
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 132.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.06196022
b = 4.06196022
c = 15.203100205
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
In 3.00
Pd 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 4.06196022
b = 4.06196022
c = 15.203100205
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
In 3.00
Pd 10.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

8 8 2
0 0 0

JOB |

Gibbs energy: -80.34435158 eV
E0: -80.34400707 eV
dE: 0.00002503489 eV
E-fermi: 9.2881 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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