[Pw_forum] Relax calculation not converging

[Duy Le]

If it is not converged, and you restart it again without any modification
(or dirty trick), it should not be converged.
1. Grep total energy of last few iteration, if they are converging, you may
change the electron_maxstep to 200, 300, 5000 :) or you may increase the
conv_th (after getting the relaxed structure, restart the calculation with
new structure and read the potential, wavefunction, lower the conv_th...)
2. Play with Mixing_mode and mixing_beta
3. Change diagonalization

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.


On Fri, Oct 9, 2009 at 9:59 AM, Huolin Xin <xinhuolin at gmail.com> wrote:

> For such big unit cells, even Gamma point should work, right?
>
>
> On Fri, Oct 9, 2009 at 7:02 AM, Ary Junior <aryjunior at gmail.com> wrote:
>
>> Did you make any convergence tests for ecut? The set of PW that you are
>> using is enough? And about your k-points sample?
>>
>> []
>>
>> Ary Junior
>>
>>
>> On Fri, Oct 9, 2009 at 7:38 AM, Mighfar Imam <mighfar at jncasr.ac.in>wrote:
>>
>>> Convergence might be slow or oscillatory, try changing mixing beta.
>>>
>>> mighfar imam
>>> JNCASR, B'lore.
>>> India.
>>>
>>>
>>> Dimpy Sharma
>>> >
>>> > Hi Quantum espresso users,
>>> >
>>> > I have been trying to perform a relax calculation in my system with 99
>>> > atoms (semiconductor system) and I am running my calculation in 48
>>> > processors. The calculation has finished 3 scf steps and finished 100
>>> > iterations, but after this it stops and it is showing me the following
>>> > message .
>>> > ' convergence NOT achieved after 100 iterations: stopping'
>>> >
>>> > I have restart my calculation, still I got the same error message after
>>> > 100 iteration steps.
>>> >
>>> > Can any body give me any suggestion?
>>> >
>>> > Thanks
>>> >
>>> > Dimpy
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>>
>>
>>
>> --
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>>
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