GENERAL INFO

Title: /CuAg Cu2Ag3-bulk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39639
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Ag18Cu12
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: F
IDIPOL: 0
NELECT: 330.0000
ENCUT: 600.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.0500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.627434933000048
b = 7.627434933176646
c = 9.536050227
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.00
Ag 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.627434933000048
b = 7.627434933176646
c = 9.536050227
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.00
Ag 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

7 7 3
0 0 0

JOB |

Gibbs energy: -89.17549019 eV
E0: -89.17342575 eV
dE: 0.0001417187 eV
E-fermi: 7.2094 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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