GENERAL INFO

Title: /Ag/111/K_3_H2O/GC_DFT/4_1/NEB/CO2+H2O_e_COOH neb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95753
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH6Ag72KO5
Calculation type: Nudged Elastic Band
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 841.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.0700

ATOM INFO

Atomic coordinates [Å]

Images :
Cell parameters:
a = 10.532804362
b = 12.733539560584594
c = 30.526307103
α = 90.0
β = 90.0
γ = 82.69
Nuclei charge
Ag 11.000
K 9.000
O 6.000
H 1.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Energies


# Image E0 (eV) ΔE
00 -258.53594006 0
01 -258.49611688 0.03982318
02 -258.53414214 0.00179792
03 -258.3335101 0.20242996
04 -257.94257287 0.59336719
05 -257.75938655 0.77655351
06 -257.63024593 0.90569413
07 -257.64972471 0.88621535
08 -257.81624056 0.7196995

Structure

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