GENERAL INFO

Title: /FePO4 10_EeOC_Cl-Clstrip_Initial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193645
Program: vasp 5.3.5
Author: Scharfe, Matthias
Formula: C2H18Cl2Fe27O108P27
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: 1039.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 2 -1 -1 -1 -1 -1
LDAUU: 5.3 0.0 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.107999802
b = 14.23900032
c = 25.728000641
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 8.000
P 5.000
O 6.000
H 1.000
C 4.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.107999802
b = 14.23900032
c = 25.728000641
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 8.000
P 5.000
O 6.000
H 1.000
C 4.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1254.09520541 eV
E0: -1254.08133715 eV
dE: 0.000008887541 eV
E-fermi: -1.6908 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License