Differences of force and stress between ABACUS and QE

[meishengme]

Describe the Testing Issue

There is a clear difference between forces and stresses when using Abacus and QE to calculate structural optimizations. abacus/force qe/force abacus/stress abacus/stress 108_PW_RE 5.171153 0.050307131 801.33330 370.0818556 108_PW_RE_MB 6.582841 0.154674016   109_PW_CR_fix_a 0.058887 0.00147380 348.16950 149.9037047 109_PW_CR_fix_ab 0.083326 0.001473803 352.06580 149.9037047 109_PW_CR_fix_abc 0.000000 0.001473803 350.99000 149.9037047 109_PW_CR_fix_ac 0.083578 0.001473803 352.04620 149.9037047 109_PW_CR_fix_b 0.059004 0.001473803 348.16250 149.9037047 109_PW_CR_fix_bc 0.083429 0.001473803 352.06930 149.9037047 109_PW_CR_fix_c 0.058676 0.001473803 348.18910 149.9037047 109_PW_CR_moveatoms 0.000000 0.001473803 342.18700 149.9037047

Additional Context

No response

Task list for Issue attackers (only for developers)

• [ ] Understand the testing issue described by the developer.
• [ ] Review the specific test case, expected and actual results, and any error messages.
• [ ] Identify the root cause of the test failure or issue.
• [ ] If a possible solution is suggested, evaluate its feasibility and effectiveness.
• [ ] Implement a fix for the test failure or issue, or create a new test case if needed.
• [ ] Verify that the fix resolves the testing issue and the test case passes.
• [ ] Review and update any relevant documentation, such as test plans or user guides.
• [ ] Ensure the testing issue is resolved and close the ticket.
• [ ] Share any lessons learned or best practices with the team to prevent similar issues in the future.

[mohanchen]

There examples are from ABACUS, how did you calculate them using QE, could you provide QE files? Thanks.