Repository navigation
fixed_axes shape keyword error in cell-relax (LTS) #6656
Description
Activity
Can you upload your INPUT file? I tested but cannot repeat your error.
ABACUS v3.10.0
Atomic-orbital Based Ab-initio Computation at UStc
Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Commit: 1be7425f0 (Tue Apr 1 10:55:07 2025 +0000)
Wed Oct 29 16:06:20 2025
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
fixed shape and fixed volume only supported for relax_new = 1
CHECK IN FILE : OUT.cell-relax_Ptsub/warning.log
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TIME STATISTICS
CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
total 0.21 1 0.21 100.00
Driver reading 0.00 1 0.00 0.00
See output information in : OUT.cell-relax_Ptsub/
This is the result of my test.
relax_method bfgs_trad will autoset relax_new false, you can use cg method for this calculation.
This is indeed a bug that needs to be fixed.
relax_method bfgs_tradwill autosetrelax_new false, you can usecgmethod for this calculation.
Describe the bug
When performing cell-relax calculations with the
fixed_axes shapekeyword in the ABACUS LTS version, an error occurs indicating that onlyrelax_new = 1is supported. However, the documentation shows thatrelax_newdefaults toTrue(which equals 1). The error persists even when explicitly settingrelax_new 1in the INPUT file.Expected behavior
The calculation should proceed normally since
relax_newis already set to 1 by default according to the documentation.To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)