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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