GENERAL INFO

Title: /Co/100/NEB/CO+H2O_e_COH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107929
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH10Co72KO6
Calculation type: Nudged Elastic Band
Functional: PBE
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: 707.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 10.579432504
b = 10.579432504
c = 22.57518868
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Co 9.00
C 4.00
O 6.00
H 1.00
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 -573.84842389 0
01 -573.96230681 -0.11388292
02 -573.90246458 -0.05404069
03 -573.42732136 0.42110253
04 -573.58423261 0.26419128
05 -573.67021622 0.17820767
06 -573.74254132 0.10588257
07 -573.76418945 0.08423444

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License