GENERAL INFO

Title: /SD_Co/001/NEB/CO+CH2_CH2CO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108011
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2H18Br32Co38O17
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: 694.0000
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 = 14.753118434484097
b = 14.753118434484097
c = 24.07657438131446
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Br 7.00
Co 9.00
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 -460.60908204 0
01 -460.40823129 0.20085075
02 -460.16391729 0.44516475
03 -460.01159778 0.59748426
04 -459.97231944 0.6367626
05 -460.134756 0.47432604
06 -460.38036598 0.22871606
07 -460.33370827 0.27537377

Magnetization

Images :

Structure

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