[QE-users] strange and possibly wrong values of forces in assume_isolated='2D' and/or 'esm' calculations

[Paolo Giannozzi]

On 2/2/24 10:01, Giuseppe Mattioli wrote:
> 
> Thank you for the update, Paolo. Do you think that the same problem 
> affects assume_isolated = 'esm' calculations?

what I think has little relevance, but what I observe is that forces 
with ESM and Gamma only are unfortunately wrong. Again, will be fixed 
soon: https://gitlab.com/QEF/q-e/-/merge_requests/2260

Paolo

> Best
> Giuseppe
> 
> Quoting Paolo Giannozzi <paolo.giannozzi at uniud.it>:
> 
>> On 01/02/2024 15:42, Giuseppe Mattioli wrote:
>>
>>>     assume_isolated = '2D' > K_POINTS {gamma}
>>
>> oops ... this case wasn't implemented, and there was unfortunately no 
>> safeguard. It was already noticed 
>> (https://gitlab.com/QEF/q-e/-/issues/611) and is fixed in the 
>> forthcoming new release (7.3.1, out in a few days): 
>> https://gitlab.com/QEF/q-e/-/merge_requests/2217
>>
>> Paolo
>> -- 
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
> 
> 
> 
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
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> E-mail: <giuseppe.mattioli at ism.cnr.it>
> 

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216