Title: /surfaces In(010)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29711
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: In24
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: T
IDIPOL: 3
NELECT: 72.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.627200127
b = 6.43900013
c = 18.048799515
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
10.627200127 0.000000000 0.000000000
0.000000000 6.439000130 0.000000000
0.000000000 0.000000000 18.048799515
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 5 1
0 0 0

JOB |

Gibbs energy: -58.27456349 eV
E0: -58.27137731 eV
dE: 0.002301137 eV
E-fermi: 0.729 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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