[Wien] SCF stops after first iteration

[Torsten Andersen]

It seems you touched the .stop file - if this file exists, the SCF stops 
and removes the .stop file. And this file does not appear by itself, as 
far as I know.

In general, you should be able to reach a certain level of convergence 
with a low number of k-points, yes. This will depend on your system, of 
course.

Best regards,
Torsten Andersen.

Natalia Perkins wrote:
>  Dear wien Users,
> I have solved the problem with "LAPW2 stop " following suggestion
> of prof.Blaha.
>  But now the scf stop after first iteration with a case.dayfile
> 
> 
>     start       (Sun Nov  2 18:32:43 CET 2003) with lapw0 (20/20 to go)
> 
>>  lapw0       (18:32:43) 57.640u 0.150s 2:00.55 47.9% 0+0k 0+0io
> 
> 186pf+0w
> 
>>  lapw1  -up          (18:34:44) 2539.310u 5.210s 1:26:30.58 49.0%
> 
> 0+0k 0+0
> io 312pf+0w
> 
>>  lapw1  -dn          (20:01:15) 2617.540u 5.240s 1:29:09.71 49.0%
> 
> 0+0k 0+0
> io 312pf+0w
> 
>>  lapw2 -up   (21:30:25) 352.270u 1.700s 12:04.23 48.8%       0+0k 0+0io
> 
> 250pf
> +0w
> 
>>  lapw2 -dn   (21:42:29) 302.880u 1.880s 10:22.65 48.9%       0+0k 0+0io
> 
> 248pf
> +0w
> 
>>  lcore -up   (21:52:52) 0.320u 0.020s 0:00.67 50.7%  0+0k 0+0io 97pf+0w
>>  lcore -dn   (21:52:52) 0.330u 0.010s 0:00.64 53.1%  0+0k 0+0io 97pf+0w
>>  mixer       (21:52:53) 5.270u 0.210s 0:11.64 47.0%  0+0k 0+0io
> 
> 131pf+0w
> :ENERGY convergence:  0 0 0
> :CHARGE convergence:  0 0.001 0
> 19/19 to go
> 
> 
> 
>>  stop due to .stop file
> 
> 
> and in *.scf the main  quantities are
> 
> :DIS  :  CHARGE DISTANCE       1.0139983
> :ENE  : ********** TOTAL ENERGY IN Ry =       -78959.65802
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.75265
> 
> 
> Trying to figure out the problem 
> I found that in case.outputst for Mn ion
> I got
>  TOTAL CORE-CHARGE:                  12.0006130153816
>  TOTAL CORE-CHARGE INSIDE SPHERE:    31.9476572588406
> 
> This is rather puzzling.
> 
> (?)
> 
> Another question, can I expect to get  convergency (not necessary a very
> accurate one) with small number of k point in the kgen program (100 or
> 200)
> 
> 
> Looking forward to any  suggestions,
> Natalia Perkins
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/