[ase-users] QE band structure calculation

[Maxime Van den Bossche]

Dear Lance,

I can have a look at it (as I've been involved in extending
the band_structure() functionality to QE), but for that I would
you to update your script with (1) the atomic coordinates
given explicitly rather than read from an (absent) XYZ file,
and (2) URLs for the UPF setups so that they can be easily
downloaded.

Other than that, my only recommendations in the mean time
would be to try out the ASE master branch and to check for
clues in the documentation:
https://wiki.fysik.dtu.dk/ase/ase/calculators/espresso.html

Best,
Maxime


Op do 9 mei 2019 om 12:00 schreef <ase-users-request at listserv.fysik.dtu.dk>:

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>    1. QE Bandstructure Symmetry Error (Lance Kavalsky)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 8 May 2019 22:59:12 +0000
> From: Lance Kavalsky <lance.kavalsky at mail.utoronto.ca>
> To: ase-users <ase-users at listserv.fysik.dtu.dk>
> Subject: [ase-users] QE Bandstructure Symmetry Error
> Message-ID:
>         <
> YTOPR0101MB1610FDFA9C93F71E5223ED9BAC320 at YTOPR0101MB1610.CANPRD01.PROD.OUTLOOK.COM
> >
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> Content-Type: text/plain; charset="iso-8859-1"
>
> Hello all,
>
>
> I am trying to use ase(v. 3.16.3b1) to interface with Quantum Espresso (v.
> 6.4) to automate generating a band structure diagram. When running I am met
> with an error "ValueError: Cannot find crystal symmetry". When encountering
> this error, espresso.pwi is printed as an empty file.
>
>
> If I change the k-path to only Gamma (defined using kpts=(1,1,1)), it is
> able to run and give the total energy, while properly printing out the
> espresso.pwi file. Any advice to avoid this error would be much appreciated.
>
>
> My script is pasted below.
>
>
> Thanks,
>
> Lance Kavalsky
>
>
> SCRIPT BELOW:
>
> from ase.io import read
> from ase.dft.bandgap import bandgap
> from ase.dft.kpoints import ibz_points,get_bandpath,special_points
> from ase.dft.kpoints import get_special_points
>
> from ase.calculators.espresso import Espresso
>
> p = read('bphos.xyz', format='xyz')
> input_data = {'control': {'pseudo_dir' :
> '/home/s/singhcha/mukherje/pseudo', 'disk_io':'low',
> 'etot_conv_thr':0.00005},
>         'system': {'nosym': 'true', 'ecutwfc' : 60, 'ecutrho' : 480,
>                               'occupations' : "smearing", 'smearing' :
> 'marzari-vanderbilt','london_rcut':150,
>                               'degauss' : 0.02,'vdw_corr':'DFT-D'},
>                             'electrons' : {'mixing_mode':'plain',
> 'mixing_beta' : 0.4, 'electron_maxstep' : 1000}}
>
> pseudopotentials =
> {'P':'P.pbe-n-kjpaw_psl.0.1.upf','Li':'Li.pbe-s-kjpaw_psl.0.2.1.UPF'}
> p.set_cell([(6.561597749, 11.366025622, 0.070271656), (-6.561597749,
> 11.366025622, 0.070271656), (0.000000000, 0.087239675, 23.000000000)])
> p.calc = Espresso(command='mpirun pw.x < espresso.pwi >
> espresso.pwo',pseudopotentials=pseudopotentials,input_data=input_data,
>                 kpts = {'path' : 'GMK', 'npoints' : 15}, tprnfor=True,
> tstress=True, london=True)
>
> energy=p.get_potential_energy()
> bs = p.calc.band_structure()
> bs.plot(emax = 10, filename = 'test.png')
>
>
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