GENERAL INFO

Title: /SD_Fe/001/NEB/CO+H_surf_CHO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108004
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH15Br32Fe37O15
Calculation type: Nudged Elastic Band
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 851.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 12.828968144861264
b = 14.808996720316804
c = 24.286051794319686
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Fe 14.00
Br 7.00
H 1.00
O 6.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -464.07615104 0
01 -463.6711896 0.40496144
02 -463.46132144 0.6148296
03 -463.43663835 0.63951269
04 -463.12044212 0.95570892
05 -463.30403183 0.77211921
06 -463.52576091 0.55039013
07 -463.66982972 0.40632132

Magnetization

Images :

Structure

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