GENERAL INFO

Title: /SD_Ni/001/NEB/CO+CH2_CH2CO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108006
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2H18Br32Ni37O17
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: 722.0000
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 = 14.620932816858634
b = 14.620932816858634
c = 23.966302563983973
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
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 -385.17511003 0
01 -385.18243377 -0.00732374
02 -385.07632953 0.0987805
03 -384.83719777 0.33791226
04 -385.03674674 0.13836329
05 -385.25115645 -0.07604642
06 -385.53524344 -0.36013341
07 -385.22092674 -0.04581671

Magnetization

Images :

Structure

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