[Wien] scf

[Gavin Abo]

What Wien2k version are you using? What cycle did it stop at?

I think you get "energy in SCF NOT CONVERGED" when the ":ENERGY 
convergence" value in the case.dayfile has not met the energy 
convergence criteria value that you specified.

If the ":ENERGY convergence" value is decreasing and stopped after cycle 
40, then you probably just need to run more cycles.  By default, the 
maximum number of cycles is 40.  You can do "runsp_lapw -NI" to run up 
to another 40 cycles or you could specify the maximum number of cycles, 
for example 80 cycles, with "runsp_lapw -i 80" (include also -NI if you 
are continuing a calculation instead of starting a new calculation).

If the ":ENERGY convergence" value is oscillating, then the calculation 
will likely never convergence (is divergent).  From what I have seen on 
the mailing list, I think the suggested solution that usually works is 
to use PRATT for a few cycles (sometimes using the mixing factor of 
0.1), then switch back to MSEC1.  I suppose you could also try another 
mixer scheme such as MSR1 (which has replaced MSEC1 as the recommended 
default one in Wien2k 12.1).

There is also a smaller possibility that it is caused from a bug in the 
Wien2k version that you are using.  You can check the update list 
(http://www.wien2k.at/reg_user/updates/) to see if there is something 
that might affect your calculation.

On 11/18/2012 10:42 AM, Mourad Karima wrote:
> Dear All
>
> I'm studying a 8 atoms supercell of Antiferromgnetic (the rare earth)
> In runs I'm getting the problem' there is energy in     SCF NOT CONVERGED
> kGEN =150
> kmax=9
> gmax=14
>
> this is my last case.inm
>
> MSEC1  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
> 0.20            mixing FACTOR for BROYD/PRATT scheme
> 1.00  1.00      PW and CLM-scaling factors
> 9999  8         idum, HISTORY
>
> so I must stopping the runs or what ?   I repeat the calculation
>
> what is this problem due to   ?
>
> thanks
>
>
>
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