[gpaw-users] PDOS error

[Jay Wai]

Dear  Jens Jørgen,

I've just checked your message.
It has been a while, but I haven't resolved this issue yet.
Please find the attached files.

Thank you.


2020년 4월 1일 (수) 오후 4:03, Jens Jørgen Mortensen <jjmo at dtu.dk>님이 작성:

> Den 08.02.2020 kl. 09.56 skrev Jay Wai via gpaw-users:
> > Dear users,
> >
> > I have run the example code p1.py (MO-PDOS example) in this page
> > (https://wiki.fysik.dtu.dk/gpaw/documentation/pdos/pdos.html) and it
> > worked well.
> >
> > But, the same script prints the following error when I used my own
> > top.gpw and co.gpw file.
> >   ** On entry to ZGEMM  parameter number 10 had an illegal value
> >
> > My top.gpw file was saved by running the following script.
> >
> > co = read('co.traj')
> > slab = read('slab.traj')
> > calc = GPAW(mode=PW(500), xc='PBE', kpts={'size': [7,7,1]},
> > convergence={'energy':0.0001, 'density':1e-6}, basis='dzp',
> > symmetry='off', txt='top.txt')
> > add_adsorbate(slab, co, 3.20, 'hollow')
> > slab.set_calculator(calc)
> > slab.calc.set(poissonsolver={'dipolelayer': 'xy'})
> > mask = [atom.tag > 3 for atom in slab]
> > constraintsub = FixAtoms(mask=mask)
> > slab.set_constraint(constraintsub)
> > opt = QuasiNewton(slab, trajectory='top.traj')
> > opt.run(fmax=0.02)
> > slab.calc.write('top.gpw', mode='all')
> >
> > AO-PDOS example code runs well with the same gpw file.
> >
> > Could anyone let me know what causes the error in calculating MO-PDOS?
>
> Can you attach the co.traj and slab.traj files?
>
> Jens Jørgen
>
> > I am using gpaw-19.8.1, numpy-1.18.1, and scipy-1.4.1.
> >
> > Best,
> > Jay
> >
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >
>
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