GENERAL INFO

Title: s-2-Initial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139638
Program: vasp 5.3.5
Author: Scharfe, Matthias
Formula: C2H5Ce27ClO54
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 668.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 3 -1 -1 -1 -1
LDAUU: 5.5 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.66129994
b = 11.661299940701523
c = 22.93449974
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.000
O 6.000
C 4.000
H 1.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.66129994
b = 11.661299940701523
c = 22.93449974
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.000
O 6.000
C 4.000
H 1.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -699.96512395 eV
E0: -699.96512395 eV
dE: 0.00002662946 eV
E-fermi: -1.0531 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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