[gpaw-users] Convergence of eigenstate and density

[Jess Wellendorff]

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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