Dear Andrei Postnikov number 2:
You may know that one of the SIESTA
core members name is exactly Andrei Postnikov.,
such as yours.
So we have been a bit confused sometimes about
your questions thinking it was him.
May I kindly ask you to change your signature
name if possible? You may for example use a nickname,
or use a cardinal such as "Andrei Postnikov number 2"
It is just to avoid confusion ... I would ask him to do it,
but he was here first :o)
Thank you in advance,
Yours,
Jose A.
--
Jose A. Torres, Ph.D.
SIESTA Manager
On 6/25/2010 6:17 AM, Postnikov Andrei wrote:
Dear All,
In my SC calculation, there are always many sc steps like these:
siesta: 34 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 35 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 36 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 37 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 38 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 39 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 40 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 41 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 42 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 43 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 44 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 45 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 46 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 47 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 48 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 49 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 50 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 51 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 52 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 53 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 54 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 55 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 56 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 57 -3416.0640 -3416.0639 -3416.0958 0.0000 -3.9995
siesta: 58 -3416.0640 -3416.0640 -3416.0959 0.0000 -3.9995
siesta: 59 -3416.0640 -3416.0640 -3416.0959 0.0000 -3.9995
siesta: 60 -3416.0640 -3416.0640 -3416.0959 0.0000 -3.9995
siesta: 61 -3416.0640 -3416.0640 -3416.0959 0.0000 -3.9995
siesta: 62 -3416.0640 -3416.0640 -3416.0959 0.0000 -3.9995
I am confused that the dDmax is zero in so many steps. However, it
doest not reach convergence. Why?
I use the following DM paramteters:
DM.MixingWeight 0.05
DM.Tolerance 1.d-5
DM.NumberPulay 6
