GENERAL INFO

Title: 3_Cl_uncappedO_ethyl_chloride_Hstrip_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192888
Program: vasp 5.3.5
Author: Scharfe, Matthias
Formula: C2H17ClFe27O108P27
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: 1031.0000
ENCUT: 500.00
EDIFF: 0.1E-05
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
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: -1246.69918326 eV
E0: -1246.68264044 eV
dE: 0.001069025 eV
E-fermi: -1.7844 eV

Eigenvalues

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Kpoint

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Kpoint

Magnetization

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Vibrational frequencies


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Structure

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