Request: the default value of relax_nmax is unreasonable #5236
Description
Background
If someone wants to relax the structure, then he change calculation keyword to relax. However, the relax is not really performed because the relax_nmax must be defined as a value other than the default, 1. This default value is not appropriate.
Describe the solution you'd like
cp2k set default as 200, qe set default as 50.
cp2k: https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/GEO_OPT.html#CP2K_INPUT.MOTION.GEO_OPT.MAX_ITER
qe: https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm78
Task list only for developers
- Notice possible changes of behavior
- Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi
Notice Possible Changes of Behavior (Reminder only for developers)
No response
Notice any changes of core modules (Reminder only for developers)
No response
Notice Possible Changes of Core Modules (Reminder only for developers)
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
- Review and understand the proposed feature and its importance.
- Research on the existing solutions and relevant research articles/resources.
- Discuss with the team to evaluate the feasibility of implementing the feature.
- Create a design document outlining the proposed solution and implementation details.
- Get feedback from the team on the design document.
- Develop the feature following the agreed design.
- Write unit tests and integration tests for the feature.
- Update the documentation to include the new feature.
- Perform code review and address any issues.
- Merge the feature into the main branch.
- Monitor for any issues or bugs reported by users after the feature is released.
- Address any issues or bugs reported by users and continuously improve the feature.