[ase-users] Bandgap with Espresso Calculator

[Lance Kavalsky]

Hello all,


I would like to use ASE with the Espresso calculator to compute the bandgap of a system (with the end-goal of writing a basic script that will automate this for multiple systems). When using bulk Si as a test case I receive the error: "AttributeError: 'Espresso' object has no attribute 'get_ibz_k_points'".


Is there any possible workaround for this issue? Any advice would be much appreciated. My script is below.


Thanks,

Lance Kavalsky

MASc. student

University of Toronto


from ase.build import bulk
si = bulk('Si', 'diamond', a=5.459)

from ase.dft.kpoints import ibz_points,get_bandpath

from ase.calculators.espresso import Espresso
input_data = {'control': {'pseudo_dir' : '~/qe_pseudo', 'disk_io':'low', 'etot_conv_thr':0.00005},
                          'system': {'ecutwfc' : 50, 'ecutrho' : 250,
                              'occupations' : "smearing", 'smearing' : 'marzari-vanderbilt',
                              'degauss' : 0.02,'vdw_corr':'DFT-D'},
                            'electrons' : {'mixing_mode':'local-TF', 'mixing_beta' : 0.1, 'electron_maxstep' : 1000}}

pseudopotentials = {'Si':'Si.pbe-n-kjpaw_psl.0.1.UPF'}

calc = Espresso(command='mpirun pw.x < espresso.pwi > espresso.pwo',pseudopotentials=pseudopotentials,input_data=input_data,
                            kpts = (3, 3, 3), tprnfor=True, tstress=True)

si.set_calculator(calc)

from ase.dft.bandgap import bandgap

gap, p1, p2 = bandgap(si.calc)




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