Skip to content

Hubbard parameters for Espresso

Pascal Thibaudeau requested to merge pthibaud/ase:hubbard into master

A fairly simple proposal to generate a working DFT+U input file for Quantum Espresso by reading/modifying a Hubbard parameter array.

pseudopotentials = {'Fe': 'Fe.pbesol-spn-rrkjus_psl.1.0.0.UPF'}

input_data = {
    'system': {'nspin':2, 'lda_plus_u':True, 'lda_plus_u_kind': 0,
    'ecutwfc': 90, 'ecutrho': 360, 'smearing':'gauss', 'degauss':0.01, 'occupations':'smearing'},
    'electrons' : {'electron_maxstep': 300, 'conv_thr': 1E-7, 'mixing_beta': 0.7, 'mixing_mode': 'plain'},
    'lspinorb': False,
    'noncolin': False}

calc = Espresso(pseudopotentials = pseudopotentials, tstress=True, tprnfor=True, kpts=(3,3,3), input_data=input_data, dft_hubbard_U=[4.0])
Edited by Pascal Thibaudeau

Merge request reports