/frequencies frq-Cu(100)-p(3x3)-COH

Title:	/frequencies frq-Cu(100)-p(3x3)-COH
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/40733
Program:	vasp 5.4.4
Author:	Dattila, Federico
Formula:	CHCu90O
Calculation type:	Frequencies
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:	1001.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.900573187
b = 10.900573187
c = 20.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Cu	11.00
C	4.00
O	6.00
H	1.00

Coordinate type :Both Cartesian Fractional

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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3	3	1
0	0	0

JOB |

Gibbs energy:	-339.21408200	eV
E0:	-339.20194634	eV
dE:	-0.001837029	eV
E-fermi:	1.092	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

{ }

Report data

Creative Commons License

This HTML file

Creative Commons License