[Wien] SCF stops after first iteration

Natalia Perkins Natalia.Perkins at lnf.infn.it
Mon Nov 3 17:27:31 CET 2003


 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




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