Comments (9)
@pxlxingliang could you have a look?
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Can you upload your INPUT files in this Issue?
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from abacus-develop.
Can you upload your INPUT files in this Issue?
I have upload my file, please check it
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I did some tests, and found abacus may raise the error of " trust radius is too small! Break down" after the first change of cell (some times raising error after 3 or 4 changes of cell).
I have noticed that the energy after cell-changed may be not consistent with the energy of single SCF job. (I use the STRU after several cell-changed to run a single SCF job, and energy in these two calculations are different.) This is not a unique issue for ABACUS, and similar issues can also occur in other software using planewave basis.
Initially, I suspect it is the inconsistent of energy leads to the error. So, I try to do the same calculation with LCAO basis, but abacus also raise the same error in the 13-th ION step of 2nd cell relax. This indicate there may have some bugs in the BFGS algorithm.
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Here is the energies of each ION step in the LCAO cell-relax
1 final etot is -7626.8581853 eV
2 final etot is -7626.59287266190 eV
3 final etot is -7627.31601440061 eV
4 final etot is -7627.30152822028 eV
5 final etot is -7627.32129424860 eV
6 final etot is -7627.32430508587 eV
7 final etot is -7627.32440163847 eV
8 final etot is -7627.32463978079 eV
9 final etot is -7627.32466417965 eV
10 final etot is -7627.32473436150 eV
Here begining the relax after the changed cell
11 final etot is -7627.34799569358 eV
12 final etot is -7627.34588754335 eV
13 final etot is -7627.34583180096 eV
14 final etot is -7627.34580092413 eV
15 final etot is -7627.34578563616 eV
16 final etot is -7627.34577840438 eV
17 final etot is -7627.34577504755 eV
18 final etot is -7627.34577350336 eV
19 final etot is -7627.34577279541 eV
20 final etot is -7627.34577247129 eV
21 final etot is -7627.34577232235 eV
22 final etot is -7627.34577225479 eV
23 final etot is -7627.34577225895 eV
The energy in the first cell loop decrease normally, but after 11 step, the energy is increasing.
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The energy in the first cell loop decrease normally, but after 11 step, the energy is increasing.
How can I solve this issue? Is it necessary to use another relaxation method?
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The energy in the first cell loop decrease normally, but after 11 step, the energy is increasing.
How can I solve this issue? Is it necessary to use another relaxation method?
Suggest you to do cell-relax by using cg, and I will figure out this issue ASAP.
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As QE also has BFGS trust region method to do the cell relax, I try to use QE doing the vc-relax
, and it is converged in 47 relax stps.
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Related Issues (20)
- RT-TDDFT restart error HOT 5
- Refactor: remove globalV in hsolver_pw
- Large force difference when set different symemtry_prec HOT 1
- Bug: Incorrect calculation of partial charge for multi-k-points under both PW and LCAO when symmetry is turned on HOT 4
- Refactoring: Remove the non-functional 'pdiagh' Pointer in hsolver
- Bug: Eigenvalues are too large! in mGGA SCF HOT 1
- Inconsistent interface of BLAS gemm HOT 3
- No Fail in CI when unexpected warning_quit is excuted.
- Compilation error with v3.7.0 HOT 3
- DCU compile error HOT 1
- Request: plenty of functions are not recorded or recorded correctly with timer
- Compile warnings could be eliminated HOT 2
- Request: Need to speed up the hamilt-pw force_scc module.
- Abosolute path in STRU is conficted with the change of default setting of `pseudo_dir` and `orbital_dir` in version 3.7.1 set to `./`
- Inquiry: Use of Macros vs. Internal Variables for Controlling Code Versions for GPU Builds HOT 3
- Request: Virtual Crystal Approximation for disorder soild simulation HOT 1
- Different atom mag results with primitive and supercell HOT 1
- phonopy interface generated supercells lack mag info HOT 2
- Is the formula for Trigonometric type electric field right in the doc? HOT 4
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