GENERAL INFO

Title: /*H/22 h_ads_22_cell_fcc_3h
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/491335
Program: vasp 6.4.2
Author: Brennan-Pollak, Conor: Fabregat-Santiago, Francisco: Segura-Sanchis, Elena: Mas-Marzá, Elena: Barrantes, MConsuelo: Fenoll Silvestre, Didac Armand: Garcia Melchor, Max: Solera-Rojas, Jose: Mejuto, Carmen
Formula: H3Cu16
Calculation type: Single point
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 179.0000
EDIFF:
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 5.182205355415781
b = 5.1822062907028315
c = 21.209092
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
Cu 11.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

7 7 1
0 0 0

JOB |

Gibbs energy: -32.48135956 eV
E0: -32.47062996 eV
dE: 0.0001270588 eV
E-fermi: -1.5629 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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