/Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 022

Title:	/Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 022
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/113951
Program:	vasp 5.4.4
Author:	Panja, Suraj
Formula:	C2H2Cu36O
Calculation type:	Single point
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:	412.0000
ENCUT:	450.00
EDIFF:	0.1E-02
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 7.707869
b = 7.707869
c = 20.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


C	4.00
H	1.00
O	6.00
Cu	11.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-156.23758878	eV
E0:	-156.23462844	eV
E-fermi:	-0.0158	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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