[gpaw-users] Convergence of eigenstate and density
Jens Jørgen Mortensen
jensj at fysik.dtu.dk
Mon May 2 09:46:35 CEST 2011
On Mon, 2011-05-02 at 09:20 +0200, Jun Yan wrote:
> Hi, Jens Jørgen,
>
> How many extra bands will be enough ?
Try 40 more.
Jens Jørgen
> Jun
>
> Jens Jørgen Mortensen wrote:
> > On Sat, 2011-04-30 at 13:13 +0200, Jun Yan wrote:
> >
> > > Well, I dont quite understand your question.
> > > I use
> > > convergence={
> > > 'density': 1.0e-6,
> > > 'eigenstates': 1.0e-4,
> > > 'bands': nband}
> > >
> > > and nband = 260 while 80 occupied bands are included.
> > >
> >
> > RMM-DIIS has a hard time converging the highest bands, so make sure you
> > have more bands than you want converged.
> >
> > Jens Jørgen
> >
> >
> > > Jun
> > >
> > > Jess Wellendorff wrote:
> > >
> > > > ok, but are you sure you are actually converging the unoccupied states?
> > > > (perhaps a stupid question)
> > > >
> > > > Jess
> > > >
> > > > Den 30-04-2011 12:26, Jun Yan skrev:
> > > >
> > > >
> > > > > Hi, Jess,
> > > > >
> > > > > I did that, its just I am not sure whether I can lower the
> > > > > convergence criteria for eigenstate to as low as 1e-5. It would be much
> > > > > better if the occupied states are converged with high criteria and
> > > > > unoccupied ones can choose low criteria.
> > > > >
> > > > > All the best,
> > > > > Jun
> > > > >
> > > > > Jess Wellendorff wrote:
> > > > >
> > > > >
> > > > > > Hi jun,
> > > > > >
> > > > > > I do not know about the interpretation of the convergence for
> > > > > > eigenstates vs. density you observe, but I do know that it is easy to
> > > > > > change the convergence criteria:
> > > > > > ********
> > > > > > conv = {'eigenstates':1.e-5, 'density':1.e-4, 'energy':1.e-4}
> > > > > > calc = GPAW(....., convergence=conv, .......)
> > > > > > ********
> > > > > > where any of the arguments to 'convergence' may be left out (leaving
> > > > > > it to default value).
> > > > > > It appears to me that your calculation has definately converged in
> > > > > > terms of electronic structure, but for some reason this happens for a
> > > > > > changes in the eigenstates larger than the default criterion for
> > > > > > convergence.
> > > > > >
> > > > > > cheers,
> > > > > > Jess W.
> > > > > >
> > > > > > Den 30-04-2011 11:31, Jun Yan skrev:
> > > > > >
> > > > > >
> > > > > > > Hi, developers,
> > > > > > >
> > > > > > > What does it mean if the density is converged while the eigenstate
> > > > > > > can't converge, as shown in the following ? The default convergence
> > > > > > > criterion is 'density': 1.0e-4, 'eigenstates': 1.0e-9. Can I change
> > > > > > > the convergence of eigenstate to 1e-4 ? The system here is Al on Si
> > > > > > > surface, with 80 occupied and 180 unoccupied bands using rmm-dis
> > > > > > > eigensolver. The mixing is mixer=Mixer(0.05, 5, weight=100.0) and dzp
> > > > > > > basis is used for initialization of orbitals. It takes around 40 scf
> > > > > > > steps to converge using the default criterion for eigensolver CG
> > > > > > > although takes much longer time. This is to test whether rmmdis is able
> > > > > > > to get reasonable unoccupied bands compared to CG, but the scf step can
> > > > > > > never converge...
> > > > > > >
> > > > > > > All the best,
> > > > > > > Jun
> > > > > > >
> > > > > > > iter: 450 06:45:14 -5.3 -7.7 -223.31010 1 1
> > > > > > > iter: 451 06:48:26 -5.3 -7.9 -223.31010 1 1
> > > > > > > iter: 452 06:51:39 -5.3 -8.6 -223.31010 1 1
> > > > > > > iter: 453 06:54:52 -5.3 -8.3 -223.31010 1 1
> > > > > > > iter: 454 06:58:05 -5.3 -8.4 -223.31010 1 1
> > > > > > > iter: 455 07:01:17 -5.3 -8.0 -223.31010 1 1
> > > > > > > iter: 456 07:04:30 -5.3 -8.2 -223.31010 1 1
> > > > > > > iter: 457 07:07:43 -5.3 -8.2 -223.31010 1 1
> > > > > > > iter: 458 07:10:56 -5.3 -8.4 -223.31010 1 1
> > > > > > > iter: 459 07:14:09 -5.3 -8.3 -223.31010 1 1
> > > > > > > iter: 460 07:17:22 -5.3 -8.4 -223.31010 1 1
> > > > > > > iter: 461 07:20:34 -5.3 -8.5 -223.31010 1 1
> > > > > > > iter: 462 07:23:47 -5.3 -8.1 -223.31010 1 1
> > > > > > > iter: 463 07:27:00 -5.3 -7.6 -223.31010 1 1
> > > > > > > iter: 464 07:30:13 -5.3 -7.9 -223.31010 1 1
> > > > > > > iter: 465 07:33:26 -5.3 -7.9 -223.31010 1 1
> > > > > > > iter: 466 07:36:39 -5.3 -8.4 -223.31010 1 1
> > > > > > > iter: 467 07:39:52 -5.3 -8.2 -223.31010 1 1
> > > > > > > iter: 468 07:43:04 -5.3 -8.4 -223.31010 1 1
> > > > > > > iter: 469 07:46:17 -5.3 -10.0 -223.31010 1 1
> > > > > > > iter: 470 07:49:30 -5.3 -8.4 -223.31010 1 1
> > > > > > > iter: 471 07:52:43 -5.3 -8.7 -223.31010 1 1
> > > > > > > iter: 472 07:55:55 -5.3 -8.5 -223.31010 1 1
> > > > > > > iter: 473 07:59:08 -5.3 -9.0 -223.31010 1 1
> > > > > > > iter: 474 08:02:21 -5.3 -9.6 -223.31010 1 1
> > > > > > > iter: 475 08:05:34 -5.3 -8.5 -223.31010 1 1
> > > > > > > iter: 476 08:08:46 -5.3 -8.6 -223.31010 1 1
> > > > > > > iter: 477 08:11:59 -5.3 -8.7 -223.31010 1 1
> > > > > > > iter: 478 08:15:12 -5.3 -8.2 -223.31010 1 1
> > > > > > > iter: 479 08:18:25 -5.3 -7.9 -223.31010 1 1
> > > > > > > iter: 480 08:21:38 -5.3 -7.7 -223.31010 1 1
> > > > > > > iter: 481 08:24:50 -5.3 -7.8 -223.31010 0 1
> > > > > > > iter: 482 08:28:03 -5.3 -7.8 -223.31010 1 1
> > > > > > > iter: 483 08:31:16 -5.3 -7.7 -223.31010 1 1
> > > > > > > iter: 484 08:34:29 -5.3 -8.7 -223.31010 1 1
> > > > > > > iter: 485 08:37:42 -5.3 -8.1 -223.31010 1 1
> > > > > > > iter: 486 08:40:54 -5.3 -7.8 -223.31010 1 1
> > > > > > > iter: 487 08:44:07 -5.3 -7.9 -223.31010 1 1
> > > > > > > iter: 488 08:47:20 -5.3 -8.3 -223.31010 1 1
> > > > > > > iter: 489 08:50:32 -5.3 -8.1 -223.31010 1 1
> > > > > > > iter: 490 08:53:46 -5.3 -7.8 -223.31010 1 1
> > > > > > > iter: 491 08:56:58 -5.3 -7.7 -223.31010 1 1
> > > > > > > iter: 492 09:00:11 -5.3 -7.6 -223.31010 1 1
> > > > > > > iter: 493 09:03:24 -5.3 -7.6 -223.31010 1 1
> > > > > > > iter: 494 09:06:37 -5.3 -7.5 -223.31010 1 1
> > > > > > > iter: 495 09:09:50 -5.3 -7.9 -223.31010 1 1
> > > > > > > iter: 496 09:13:03 -5.3 -8.0 -223.31010 1 1
> > > > > > > iter: 497 09:16:16 -5.3 -8.6 -223.31010 1 1
> > > > > > > iter: 498 09:19:28 -5.3 -8.7 -223.31010 1 1
> > > > > > > iter: 499 09:22:41 -5.3 -7.7 -223.31010 1 1
> > > > > > > iter: 500 09:25:54 -5.3 -7.9 -223.31010 1 1
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