[Wien] Relaxation

[Gavin Abo]

As described in the optimization notes [ 
http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf ], the 
loop of new scf-cycles continues until convergence is reached.  WIEN2k 
outputs timing information [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12480.html 
, 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12374.html 
]; so after a few cycles, by looking at the timings and convergence 
values (how much the values change and how far they are from the 
stopping convergence criteria), you can try to roughly predict how long 
it will take.

After the calculation has converged, the nsp.struct should contain the 
relaxed positions.  The nsp_1.struct, nsp_2.struct, ... are intermediate 
files that can be ignored [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10329.html 
].  As described in section "10.3 Rutile (TiO2)" of the UG, the relaxed 
positions should also be given next to the labels :POSxxx under the last 
iteration in the case.scf_mini file.

On 4/1/2016 11:43 PM, hüsnü kara wrote:
> Dear Wien Users,
>
> I try to do relaxation with the " min_lapw -p " command like in UG.
>
> (Alternatively you can use"min_lapw -p" which is identical to:
> min_lapw -j ‘‘run_lapw -I -fc 1 -p’’)
> automatica
> The relaxation starts and finishes
>
> >   stop
> >>  (mini) arrived at end -> exit
>
> and automatically continue like below:
>
> Fallback to compatibility mode with "old" save_lapw
> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and 
> struct files saved under nsp_1
> starting parallel dstart at Wed Mar 30 13:28:15 EEST 2016
> -------- .machine0 : processors
> running dstart in single mode
> DSTART ENDS
> 438.7u 0.3s 7:19.40 99.9% 0+0k 4440+464416io 11pf+0w
> 6.1u 0.2s 0:06.50 98.7% 0+0k 1704+265104io 8pf+0w
> clmextrapol_lapw has generated a new nsp.clmsum
> LAPW0 END
>
>
> again,
>
>
> >   stop
> >>  (mini) arrived at end -> exit
>
> and again automatically continue like below:
>
> Fallback to compatibility mode with "old" save_lapw
> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and 
> struct files saved under nsp_2
> starting parallel dstart at Fri Apr  1 10:38:06 EEST 2016
> -------- .machine0 : processors
> running dstart in single mode
> DSTART ENDS
> 437.7u 0.3s 7:18.86 99.8% 0+0k 4464+464408io 11pf+0w
> 6.5u 0.2s 0:07.31 92.3% 0+0k 1736+265096io 8pf+0w
> clmextrapol_lapw has generated a new nsp.clmsum
>  LAPW0 END
>
>
> I do not know how long time does this cycle continue?
>
> I want to learn about that which one is my relaxed struct file 
> nsp_1.struct , nsp_2.struct, nsp_?.struct.
>
> Thanks for in advance,
>
> Best Regards,
>
> Hüsnü
>
>
>
> -- 
> *
> *
> Hüsnü Kara
>
> Doktora Öğrencisi/ PhD Candidate
> Yıldız Teknik Üniversitesi/ Yildiz Technical University
> İstanbul / Turkey
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