[ase-users] Bandgap with Espresso Calculator

[Ask Hjorth Larsen]

Hi,
Den tor. 23. aug. 2018 kl. 08.40 skrev Jens Jørgen Mortensen via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> On 08/22/2018 08:40 PM, Lance Kavalsky via ase-users wrote:
>
> 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.
>
>
> ASE's QE interface does not implement the get_ibz_k_points() method and get_eigenvalues() is also not there.  Someone would have to implement those in order for bandgap() to work.

I might do this for 3.17 since it would be nice to have more
calculators supporting BandStructure and the like.

Best regards
Ask

>
> Jens Jørgen
>
>
> 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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