[gpaw-users] Band structure calculation

[Jakob Arendt Rasmussen]

You are right in the development version it apparently works. Thanks.

Jakob.

On 2012-02-03 12:44, Jakob Arendt Rasmussen wrote:
> 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
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