GENERAL INFO

Title: /env_corr/a3 quint_vac
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/537
Program: QuantumEspresso 6.7MaX
Author: Mariusz, Radon
Formula: C12H14B2FeN18
Calculation type: Single point
Method: DFT
Functional: SLA PW PBE PBE

SETTINGS

Parameter Value Units
bravais-lattice index 1
lattice parameter (alat) 31.750799999999998 Å
unit-cell volume 114302.87999999999 ų
number of atoms/cell 47
number of atomic types 5
number of electrons 174.00 (up: 89.00, down: 85.00)
number of Kohn-Sham states 105
kinetic-energy cutoff 476.19943231 eV
charge density cutoff 3809.59545848 eV
scf convergence threshold 1.0E-08
mixing beta 0.5000
number of iterations used 8 local-TF mixing
Exchange-correlation SLA PW PBE PBE

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 31.7508
b = 31.7508
c = 31.7508
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
31.750800 0.000000 0.000000
0.000000 31.750800 0.000000
0.000000 0.000000 31.750800

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
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

Point group C_2h (2/m)

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 -10612.538439 eV
Estimated scf accuracy 0.000000 eV
One-electron contribution -90736.196469 eV
Hartree contribution 45527.737871 eV
XC contribution -2527.072095 eV
Ewald contribution 37124.553210 eV
Hubbard energy 0.536897 eV
Total magnetization 4.00
Absolute magnetization 4.13

Magnetic moment per site

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint


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