Dear QE 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.
Thank you for your assistance.
--
Regards,
Vinay Maithani
Department of Metallurgical and Materials Engineering
Indian Institute of Technology, Kharagpur
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