GENERAL INFO

Title: /SD_Ni/001/NEB/CO+H2O_e_COH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108008
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH26Br32KNi37O22
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: 765.0000
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 = 14.620932817
b = 14.620932816275786
c = 23.966302564
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
K 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -446.10963911 0
01 -446.05360292 0.05603619
02 -445.77961512 0.33002399
03 -444.67643631 1.4332028
04 -444.0408309 2.06880821
05 -444.4807138 1.62892531
06 -444.59612072 1.51351839
07 -444.71332318 1.39631593

Magnetization

Images :

Structure

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