[gpaw-users] Band structure calculation

[Jakob Arendt Rasmussen]

I'm using revision 0.8.0.7991 - I'll give the developement version a shot.

On 2012-02-03 12:36, Jens Jørgen Mortensen wrote:
> On 03-02-2012 10:10, Jakob Arendt Rasmussen wrote:
>> Same traj-file but only the last image.
> It works OK for me with the latest development version of GPAW.  What
> version are you using?  Could you try the development version?
>
> Jens Jørgen
>
>> Jakob.
>>
>> On 2012-02-03 10:05, Jakob Arendt Rasmussen wrote:
>>> Here it is. It has been running on 8 cores.
>>>
>>> Jakob.
>>>
>>> On 2012-02-02 08:54, Jens Jørgen Mortensen wrote:
>>>> On 01-02-2012 11:21, Jakob Arendt Rasmussen wrote:
>>>>> Hi
>>>>>
>>>>> I'm doing a band structure  calculation along the second axis in the
>>>>> brillouin zone where I do one k-point at a time. this works fine in
>>>>> fd-mode, but in lcao-mode I get weird (i.e. large (numerically))
>>>>> eigenvalues for the gamma-point - giving an ugly spaghetti-plot... The
>>>>> eigenvalues for the gamma-point spans from -520000 eV to -120 eV
>>>>> jumping
>>>>> tens of eV in the valence end whereas for the other k-points the
>>>>> eigenvalues spans from -22 eV to 1.8 eV jumping tens of meV.
>>>> Can you send us the 3x9_con.traj file?  On how many cores do you run the
>>>> bandstructure calculation?
>>>>
>>>> Jens Jørgen
>>>>
>>>>> The structure optimization was done like this:
>>>>> ###########################
>>>>> from ase.io.trajectory import PickleTrajectory
>>>>> from ase.optimize import BFGS
>>>>> from gpaw import GPAW
>>>>>
>>>>> id='3x9_con'
>>>>> traj=PickleTrajectory(id+'.traj')
>>>>> atoms=traj[-1]
>>>>>
>>>>> calc=GPAW(nbands=170,
>>>>>                mode='lcao',
>>>>>                basis='dzp',
>>>>>                h=0.16,
>>>>>                kpts=(1,8,1),
>>>>>                xc='PBE',
>>>>>                spinpol=True,
>>>>>                txt=id+'_opt.txt')
>>>>>
>>>>> atoms.set_calculator(calc)
>>>>> dyn=BFGS(atoms,trajectory=id+'_opt.traj',logfile=id+'_opt.log')
>>>>> dyn.run(fmax=0.05)
>>>>> calc.write(id+'_opt.gpw')
>>>>> ###########################
>>>>>
>>>>> and the band structure like this:
>>>>> ###########################
>>>>> from gpaw import GPAW
>>>>> from gpaw.mixer import MixerSum
>>>>> import os
>>>>>
>>>>> id='3x9_con'
>>>>>
>>>>> nkpt = 40
>>>>> kpts = [(0, 0.5 * k / (nkpt - 1), 0) for k in range(nkpt)]
>>>>>
>>>>> for kpt in kpts:
>>>>>          if id+'_%1.2f_band.gpw' %kpt[1] in os.listdir('./'):
>>>>>              continue
>>>>>          else:
>>>>>              calc = GPAW(id+'_opt.gpw',
>>>>>                          txt=id+'_%1.2f_band.txt' %kpt[1],
>>>>>                          kpts=[kpt],
>>>>>                          fixdensity=True,
>>>>>                          usesymm=None,
>>>>>                          maxiter=500,
>>>>>                          mixer=MixerSum(),
>>>>>                          convergence={'bands': -5})
>>>>>
>>>>>              calc.scf.converged=False
>>>>>
>>>>>              calc.get_potential_energy()
>>>>>              calc.write(id+'_%1.2f_band.gpw' %kpt[1])
>>>>> ###########################
>>>>>
>>>>> Best,
>>>>> Jakob
>>>>> _______________________________________________
>>>>> gpaw-users mailing list
>>>>> gpaw-users at listserv.fysik.dtu.dk
>>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
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