Title: /H2_ads H2_ads_on_Cu0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286254
Program: vasp 6.2.1
Author: Tangpakonsab, Parinya
Formula: H2Cu40O35
Calculation type: N/A
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 652.0000
EDIFF:
EDIFFG:
POTIM: 0.5000
LDAUL: 2 -1 -1
LDAUU: 7 0 0
LDAUJ: 0 0 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 11.58057785
b = 6.199443340560236
c = 22.282234192
α = 90.0
β = 90.0
γ = 104.35
Nuclei charge
Cu 11.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -293.00809092 eV
E0: -293.00806716 eV
dE: 0.00006804828 eV
E-fermi: -0.9433 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License