[QE-users] Help !. Relaxation 2D material with assume_isolated="2D" no work

[Wilber Muriel]

Dear,


If any quantum espresso users in the past were able to use the assume_isolated ="2D" option successfully to relax 2D materials, could you tell me what version of QE you used?


I am trying to perform some calculations using the assume_isolated ="2D" option, and I have problems relaxing a 2D system, the forces do not converge, they always oscillate around a value, I have tried several options for ion_dynamics ('damp', ' fire','bfgs'), and the result is the same, the forces do not converge. When I try to perform the relaxation without the assume_isolated ="2D" option, the material relaxation can be performed successfully. The version of quantum espresso used is 7.2 develop commits- 6b20a77d4714ce6e20d1e22cb05a9cb8a56e5328.

Attached my input file and output file.


[https://res-h3.public.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png]C2CN.in<https://1drv.ms/u/s!AljIxk_9kzmDiQ_v5vfFign29YwP>
[https://res-h3.public.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png]c2cn.out<https://1drv.ms/u/s!AljIxk_9kzmDiRCVJvD5Wb8Nn15R>

Greetings,


Wilver M.
PhD Student in Physics
University Of Chile
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