/Ni3P2/freq ts_h2o_2

Title:	/Ni3P2/freq ts_h2o_2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/2068
Program:	vasp 5.3.3
Author:	Li, Qiang
Formula:	H4Ni60OP32
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:	770.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 11.742199898
b = 11.742199898014684
c = 21.75399971
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Ni	10.00
P	5.00
H	1.00
O	6.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-546.61066057	eV
E0:	-546.58970530	eV
dE:	0.0003221858	eV
E-fermi:	1.3844	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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