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61 atom Fe wire lead, achieving convergance
Date: 2010/03/05 01:29
Name: Gabriel Greene   <>

I have recently been running a calculation of a 61 atom Fe wire structure. I believe am close to achieving convergance, dUele decreases consistently with each iteration, and final values of dUele are usually ~ 0.0004, while the scf.criterion is 1e-6, so i think complete convergance is pretty close. So to achieve convergance I have been trying various values for the mixing parameters, and i have been keeping in mind the advice given on the website concerning the kerker factor and mixing parameters for metal systems.

for scf.init.mixing.weight i have tried:- 0.3, 0.1, 0.03, 0.01, 0.006, 0.003

for the scf.min.mixing.weight i have tried:- 0.001, and 0.002

for scf.max.mixing.weight iv tried:- 0.002, 0.004, 0.006, 0.04, 0.08, 0.4

for scf.mixing.history iv tried:- 30, 40, and 60

the usual mixing schemes are either kerker or rmm-diisk

however despite all these attempts and the different combinations of these parameters, convergance is never fully achieved within 200 iterations, i could increase the max number of iterations, but more than 200 would impracticle.

any advice on speeding up convergance 2would be greatly appreciated, thank you


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Re: 61 atom Fe wire lead, achieving convergance ( No.1 )
Date: 2010/05/13 17:46
Name: JH Parq

It looks like your mixing history value is too large.

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