Title: /FePO4 1_EaOC_Cl_Hstrip_Final
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193686
Program: vasp 5.3.5
Author: Scharfe, Matthias
Formula: C2H20Cl2Fe27O108P27
Calculation type: Frequencies
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: 1041.0000
ENCUT: 500.00
EDIFF: 0.1E-04
POTIM: 0.0150
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]

Cell parameters:
a = 15.1079998
b = 14.23900032
c = 25.72800064
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
15.107999800 0.000000000 0.000000000
0.000000000 14.239000320 0.000000000
0.000000000 0.000000000 25.728000640
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

JOB |

Gibbs energy: -1261.82051157 eV
E0: -1261.81406650 eV
dE: 0.0006667534 eV
E-fermi: -1.8666 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


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Structure

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