GENERAL INFO

Title: /SD_Ni/001/NEB/CO+CO_COCO neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108007
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: C2H16Br32Ni37O18
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: 726.0000
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 -384.94020112 0
01 -384.9358253 0.00437582
02 -384.86541715 0.07478397
03 -385.07008388 -0.12988276
04 -385.52366431 -0.58346319
05 -385.6008684 -0.66066728
06 -385.66711967 -0.72691855
07 -385.42697075 -0.48676963

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License