pt_constant_potential_h_1_1_004

Title:	pt_constant_potential_h_1_1_004
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/483674
Program:	vasp 6.4.2
Author:	Brennan-Pollak, Conor
Formula:	HPt16
Calculation type:	Single point
Functional:	N/A
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.20
ISMEAR:	1
LDIPOL:	F
IDIPOL:	0
NELECT:	161.6440
EDIFF:
POTIM:	0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 5.667241101813827
b = 5.667240973429664
c = 23.194183
α = 86.5
β = 86.5
γ = 60.0

Nuclei charge


H	1.000
Pt	10.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-75.33545979	eV
E0:	-75.32299295	eV
dE:	2.410575E-7	eV
E-fermi:	-7.1284	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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