GENERAL INFO

Title: Cu3P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/298403
Program: vasp 6.1.0
Author: Yue, Yuxue
Formula: Cu54P18
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 684.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.5E-01
POTIM: 0.2500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.1644
b = 12.16439963471445
c = 16.2631
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
P 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 12.1644
b = 12.16439963471445
c = 16.2631
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
P 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.1644
b = 12.16439963471445
c = 16.2631
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
P 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -311.00561356 eV
E0: -310.97376593 eV
dE: 0.002346 eV
E-fermi: 1.1621 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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