/env_corr/a3 quint_cryst

Title:	/env_corr/a3 quint_cryst
Browse item:	https://tungsten.ch.uj.edu.pl:443/browse/handle/100/539
Program:	QuantumEspresso 6.7MaX
Author:	Mariusz, Radon
Formula:	C48H56B8Fe4N72
Calculation type:	Single point
Method:	DFT
Functional:	SLA PW PBE PBE

SETTINGS

Parameter	Value	Units
bravais-lattice index	0
lattice parameter (alat)	13.068047181999999	Å
unit-cell volume	7633.241843389999	Å³
number of atoms/cell	188
number of atomic types	5
number of electrons	696.00 (up: 356.00, down: 340.00)
number of Kohn-Sham states	420
kinetic-energy cutoff	476.19943231	eV
charge density cutoff	3809.59545848	eV
scf convergence threshold	1.0E-08
mixing beta	0.3000
number of iterations used	8 local-TF mixing
Exchange-correlation	SLA PW PBE PBE

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 12.840911
b = 8.79967
c = 18.916978
α = 90.0
β = 90.0
γ = 90.0

Lattice vectors


12.840911	0.000000	0.000000
0.000000	8.799670	0.000000
0.000000	0.000000	18.916978

Coordinate type : Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	x	y	z	Pseudopotential

		x	y	z	Basis

		x	y	z	Basis

MOLECULAR INFO

LDA+U calculation (eV)

atomic species	L	U	Alpha	J0	Beta
Fe	2	2.3700	0.0000	0.0000	0.0000

Kpoint list

Scheme - {

Cartesian coordinates
x	y	z	Weight
0.0000000	0.0000000	0.0000000	1.0000000

Crystal coordinates
x	y	z	Weight
0.0000000	0.0000000	0.0000000	1.0000000

JOB PWSCF |

Energies


Total energy	-42458.845656	eV
Estimated scf accuracy	0.000000	eV
One-electron contribution	-47592.297319	eV
Hartree contribution	26874.893320	eV
XC contribution	-10082.028641	eV
Ewald contribution	-11647.530906	eV
Hubbard energy	2.103367	eV
Total magnetization	16.00
Absolute magnetization	16.22

Magnetic moment per site

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Report data

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