GENERAL INFO

Title: /bulk InPd2-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29492
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: In4Pd8
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: 92.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 5.616759777
b = 4.217100143
c = 8.227800369
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 = 5.616759777
b = 4.217100143
c = 8.227800369
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

6 8 4
0 0 0

JOB |

Gibbs energy: -58.27579754 eV
E0: -58.27464098 eV
dE: 0.000210324 eV
E-fermi: 9.0801 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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