/Model_System/Frequences/BEEF_vdW CO+Model4

Title:	/Model_System/Frequences/BEEF_vdW CO+Model4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/198365
Program:	vasp 5.4.4
Author:	Vidal López, Anna
Formula:	C10CuMo18O7
Calculation type:	Frequencies
Functional:	N/A
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	201.0000
ENCUT:	500.00
EDIFF:	0.1E-05
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 9.102
b = 9.101999999786992
c = 14.3867
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Mo	6.000
C	4.000
O	6.000
Cu	11.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-248.33114375	eV
E0:	-248.31634809	eV
dE:	-0.002816321	eV
E-fermi:	-0.3483	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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