[gpaw-users] Convergence of eigenstate and density

[Jun Yan]

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
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users