surface_frq_hdin

Title:	surface_frq_hdin
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28499
Program:	vasp 5.4.4
Author:	Chuong Nguyën, Huu
Formula:	C64HN4O
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	283.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 14.801931899372246
b = 14.801931899372246
c = 12.0
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


C	4.000
N	5.000
O	6.000
H	1.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-627.95823601	eV
E0:	-627.95430893	eV
dE:	0.00022078	eV
E-fermi:	-2.397	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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