/Ea-CO-CO-coupling-K+-cation Cu(100)-3x3-CO-CO-K+

Title:	/Ea-CO-CO-coupling-K+-cation Cu(100)-3x3-CO-CO-K+
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/39502
Program:	vasp 5.4.4
Author:	Dattila, Federico
Formula:	C2H6Cu45KO5
Calculation type:	Nudged Elastic Band
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	548.0000
ENCUT:	450.00
EDIFF:	0.1E-04
EDIFFG:	-.3E-01
POTIM:	0.1500

ATOM INFO

Atomic coordinates [Å]

Images :

Cell parameters:


a = 7.707869214
b = 7.707869214
c = 20.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Cu	11.00
C	4.00
O	6.00
C	4.00
O	6.00
K	9.00
O	6.00
H	1.00

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	u	v	w	Pseudopotential

JOB |

Energies

# Image	E0 (eV)	ΔE
00	-238.81249522	0
01	-238.78047638	0.03201884
02	-238.56481434	0.24768088
03	-238.31564145	0.49685377
04	-238.45864348	0.35385174

Structure

Symmetry:

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Report data

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