Title: /Model_System/Models 2D-Mo2C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198385
Program: vasp 5.4.4
Author: Vidal López, Anna
Formula: C9Mo18
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: T
IDIPOL: 3
NELECT: 144.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.102
b = 9.101999999786992
c = 14.3867
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -193.44481439 eV
E0: -193.42975346 eV
dE: 0.0005769117 eV
E-fermi: -0.8318 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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