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Issue in cell-relax calculation #4140
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@pxlxingliang could you have a look? |
Can you upload your INPUT files in this Issue? |
I have upload my file, please check it |
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. |
Here is the energies of each ION step in the LCAO cell-relax
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. |
As QE also has BFGS trust region method to do the cell relax, I try to use QE doing the |
Details
When using BFGS for structural optimization, the following error occurred: trust radius is too small! Break down
When I use the CG method, the step of relaxation continues indefinitely and cannot converge to the final result, and the following warning appeared: WARNING: PRICELL: NCELL != NTRANS! NCELL=24, NTRANS=13. Suggested solution: Use a larger symmetry_prec. Now regard the structure as a primitive cell
INPUT_PARAMETERS
#Parameters (1.General)
suffix C_600_test
calculation cell-relax
out_stru 1
cal_force 1
cal_stress 1
ntype 1
symmetry 1
vdw_method d3_bj
pseudo_dir ./
orbital_dir ./
relax_nmax 500
relax_new True
device gpu
#Parameters (2.Iteration)
ecutwfc 80
scf_thr 1.0e-7
scf_nmax 120
#Parameters (3.Basis)
basis_type pw
relax_method bfgs
symmetry_prec 5.0e-5
relax_bfgs_rmin 1e-6
#Parameters (4.Smearing)
smearing_method gaussian
smearing_sigma 0.001
force_thr_ev 0.001
ATOMIC_SPECIES
C 12.011 C_ONCV_PBE-1.2.upf
LATTICE_CONSTANT
1.889726
LATTICE_VECTORS
8.6465800000 0.0000000000 0.0000000000
0.0000000000 7.4881580000 0.0000000000
0.0000000000 0.0000000000 7.4907400000
ATOMIC_POSITIONS
Direct
C
0.0000000000
48
0.0824720000 0.1649430000 0.2500000000 1 1 1 mag 0.0
0.3350560000 0.0000000000 0.2500000000 1 1 1 mag 0.0
0.8324720000 0.3350560000 0.2500000000 1 1 1 mag 0.0
0.1675280000 0.3350560000 0.2500000000 1 1 1 mag 0.0
0.1649430000 0.0000000000 0.2500000000 1 1 1 mag 0.0
0.9175280000 0.1649430000 0.2500000000 1 1 1 mag 0.0
0.5824720000 0.1649400000 0.2500000000 1 1 1 mag 0.0
0.8350560000 0.0000000000 0.2500000000 1 1 1 mag 0.0
0.3324720000 0.3350620000 0.2500000000 1 1 1 mag 0.0
0.6675280000 0.3350560000 0.2500000000 1 1 1 mag 0.0
0.6649430000 0.0000000000 0.2500000000 1 1 1 mag 0.0
0.4175280000 0.1649430000 0.2500000000 1 1 1 mag 0.0
0.8324720000 0.6649430000 0.2500000000 1 1 1 mag 0.0
0.0850570000 0.5000000000 0.2500000000 1 1 1 mag 0.0
0.5824720000 0.8350560000 0.2500000000 1 1 1 mag 0.0
0.9175280000 0.8350560000 0.2500000000 1 1 1 mag 0.0
0.9149440000 0.5000000000 0.2500000000 1 1 1 mag 0.0
0.6675280000 0.6649430000 0.2500000000 1 1 1 mag 0.0
0.3324720000 0.6649430000 0.2500000000 1 1 1 mag 0.0
0.5850570000 0.5000000000 0.2500000000 1 1 1 mag 0.0
0.0824720000 0.8350560000 0.2500000000 1 1 1 mag 0.0
0.4175280000 0.8350560000 0.2500000000 1 1 1 mag 0.0
0.4149440000 0.5000000000 0.2500000000 1 1 1 mag 0.0
0.1675280000 0.6649430000 0.2500000000 1 1 1 mag 0.0
0.0824720000 0.1649430000 0.7500000000 1 1 1 mag 0.0
0.3350560000 0.0000000000 0.7500000000 1 1 1 mag 0.0
0.8324720000 0.3350560000 0.7500000000 1 1 1 mag 0.0
0.1675280000 0.3350560000 0.7500000000 1 1 1 mag 0.0
0.1649430000 0.0000000000 0.7500000000 1 1 1 mag 0.0
0.9175280000 0.1649430000 0.7500000000 1 1 1 mag 0.0
0.5824720000 0.1649430000 0.7500000000 1 1 1 mag 0.0
0.8350560000 0.0000000000 0.7500000000 1 1 1 mag 0.0
0.3324720000 0.3350560000 0.7500000000 1 1 1 mag 0.0
0.6675280000 0.3350560000 0.7500000000 1 1 1 mag 0.0
0.6649430000 0.0000000000 0.7500000000 1 1 1 mag 0.0
0.4175280000 0.1649430000 0.7500000000 1 1 1 mag 0.0
0.8324720000 0.6649430000 0.7500000000 1 1 1 mag 0.0
0.0850570000 0.5000000000 0.7500000000 1 1 1 mag 0.0
0.5824720000 0.8350560000 0.7500000000 1 1 1 mag 0.0
0.9175280000 0.8350560000 0.7500000000 1 1 1 mag 0.0
0.9149440000 0.5000000000 0.7500000000 1 1 1 mag 0.0
0.6675280000 0.6649430000 0.7500000000 1 1 1 mag 0.0
0.3324720000 0.6649430000 0.7500000000 1 1 1 mag 0.0
0.5850570000 0.5000000000 0.7500000000 1 1 1 mag 0.0
0.0824720000 0.8350520000 0.7500000000 1 1 1 mag 0.0
0.4175280000 0.8350560000 0.7500000000 1 1 1 mag 0.0
0.4149440000 0.5000000000 0.7500000000 1 1 1 mag 0.0
0.1675280000 0.6649430000 0.7500000000 1 1 1 mag 0.0
Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html
Task list for Issue attackers (only for developers)
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