[Thermo_pw-forum] Persistent Issue with scf_elastic_constants Calculation in thermo_pw (frozen_ions=.FALSE.)

[Vinay Maithani]

Dear community,

I am currently utilizing thermo_pw to compute the self-consistent field
(SCF) elastic constants for various materials. While setting
frozen_ions=.TRUE. in the &INPUT_THERMO namelist yields successful
results, attempts with frozen_ions=.FALSE. lead to the following error:

*task #         0
     from bfgs : error #         1
     dE0s is positive which should never happen*

To address this issue, I have implemented several strategies without
success:

   1. Reducing the trust_radius_max parameter to as low as 0.05.
   2. Adjusting convergence thresholds within the input file.
   3. Modifying ion_dynamics to 'fire' and 'damp'; however, the
   optimization persists with the BFGS algorithm.

I seek your guidance on resolving this error to facilitate accurate elastic
constant calculations with ionic relaxation. Also, this issue is
persistent with many noncubic materials.

Thank you for your assistance.

--
Regards,
Vinay Maithani
Department of Metallurgical and Materials Engineering
Indian Institute of Technology, Kharagpur
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