[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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