Hi Postnikov, It is probably because your tolerance is too tight (i.e. 1d-5). Try changing it to 1d-4 and you should see faster convergence and your calculation should proceed to next step.
Regards, Ravi On Thu, Jun 24, 2010 at 11:17 PM, Postnikov Andrei <[email protected]> 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 > > --
