Title: Cu(100)-Se-H₂O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12469
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: H2Cu90OSe
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: 1004.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.900573187
b = 10.900573187
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
10.900573187 0.000000000 0.000000000
0.000000000 10.900573187 0.000000000
0.000000000 0.000000000 20.000000000
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: -340.79303096 eV
E0: -340.78554950 eV
dE: 0.00009960295 eV
E-fermi: 1.1258 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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