[Q-e-developers] Problems converging anions in vacuum

[Oliviero Andreussi]

Sorry for spamming, but I forgot to mention that I also tried running 
the test with an executable generated with debug flags (-CB) and no 
apparent problems with arrays or allocations emerge.

On 05/11/2012 12:04 PM, Oliviero Andreussi wrote:
> Just to make things more reproducible, I rerun some tests with clean 
> versions of QE, both the svn and the 4.3.2, the latter also using the 
> gamma only algorithm, you can find the input and outputs attached. 
> There are some small differences in the numbers, but the overall 
> effect is the same, the SCF goes nuts. I would like to stress that the 
> problem is not system specific, the same happens for the input atomic 
> positions translated or in larger cells, with or without 
> martyna-tuckerman correction, and the same happens for many anions (10 
> out of 60, including OH-), even though all these tests were performed 
> with a local version of QE. As I said briefly in the previous email, 
> the local modifications do nothing for this specific calculations, 
> i.e. anions in vacuum, and actually when you include a dielectric 
> medium the calculations do converge. I understand that it is always 
> better to be extremely careful with local modifications, but after the 
> tests of today I would be even more confident that the problem is in 
> QE, not in our version.
>
> Oliviero
>
> On 05/10/2012 10:46 PM, Paolo Giannozzi wrote:
>> It should be helpful to know if the same phenomenon
>> (which seems to me clearly pathological) exists in an
>> unmodified version of QE and with K_POINT gamma
>> as well.
>>
>> P.
>> ---
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>>
>
>
>
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