[gpaw-users] Band structure calculation

[Jakob Arendt Rasmussen]

Same traj-file but only the last image.

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
>> _______________________________________________
>> gpaw-users mailing list
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