[Smeagol-discuss] Convergence problem

[Nicolas Leconte]

Hi all,

This question has been raised several times on the mailing list. I tried
several of the suggestions given, but none seemed to work for me.
I attach my input file.

My system gets close to convergence on the *CHR file (should give a value of
about 1401 |e|) and the buffer.out file, but it oscillates close to it
without ever converging.

I tried changing my basis (DZ instead of DZP), linear mixing and NumberPulay
3, 5 and 10, NSlices 0 and 1, MD.Tolerance 0.00001 and 0.000001. Maybe it is
related to the small smearing with the flag ElectronicTemperature, but I
kinda need for my spin polarized calculation. The EnergLowestBound is about
3 Ry lower than my lowest EigenValue of my bulk calculation for the leads,
so that shouldn't be the cause either. I played with the integration points
(on the circle 8 --> 60, on the line 8 --> 60) and the number of poles : 5
--> 20.

The Smeagol version used : smeagol-1.2

Any advice?

Thanks in advance,
Nicolas
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