ERROR: the unique shells where perhaps not as unique as I thought.

[chejunwei2]

Dear developer, when I try to extract force constants usingextract_forceconstants -rc2 6, I got the following errors:

... reading unitcell ... min cutoff: 3.62270 ... max cutoff: 7.97860

Building the tuplet symmetry table ... decided on the settings: consider first order: F second order cutoff: 6.00000A third order cutoff: -1.00000A fourth order cutoff: -1.00000A Polar material: F use Wigner-Seitz cutoff: F Wigner-Seitz dimensions: -1 -1 -1 check collinear magnetism: F check non-collinear magnetism: F check transpositions: T check spacegroup: T calculate magnetic interactions: F cutoff for magnetic interactions: -1.00000A List of the number of neighbours included, per atom, for a specific cutoff: cutoff: 2.97293 min # 0 per atom: 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 2 2 2 2 cutoff: 2.98605 min # 0 per atom: 0 0 0 0 4 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 cutoff: 2.99125 min # 0 per atom: 0 0 0 0 6 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 cutoff: 3.61908 min # 1 per atom: 1 1 1 1 6 6 6 6 2 2 2 2 2 2 2 2 3 3 3 3 cutoff: 3.62696 min # 3 per atom: 3 3 3 3 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 cutoff: 3.63782 min # 3 per atom: 4 4 4 4 6 6 6 6 3 3 3 3 3 3 3 3 4 4 4 4 cutoff: 3.85650 min # 4 per atom: 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 cutoff: 3.95015 min # 4 per atom: 8 8 8 8 6 6 6 6 5 5 5 5 5 5 5 5 4 4 4 4 cutoff: 4.16769 min # 4 per atom: 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 cutoff: 4.18349 min # 6 per atom: 8 8 8 8 6 6 6 6 8 8 8 8 8 8 8 8 6 6 6 6 cutoff: 4.20358 min # 6 per atom: 8 8 8 8 6 6 6 6 9 9 9 9 9 9 9 9 8 8 8 8 cutoff: 4.22369 min # 6 per atom: 8 8 8 8 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 cutoff: 4.25091 min # 6 per atom: 8 8 8 8 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 cutoff: 4.28467 min # 6 per atom: 8 8 8 8 6 6 6 6 13 13 13 13 13 13 13 13 12 12 12 12 cutoff: 4.45112 min # 6 per atom: 9 9 9 9 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 cutoff: 4.65957 min # 8 per atom: 11 11 11 11 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 cutoff: 4.70795 min # 8 per atom: 11 11 11 11 8 8 8 8 14 14 14 14 14 14 14 14 13 13 13 13 cutoff: 4.83349 min # 10 per atom: 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 13 13 13 13 cutoff: 4.92154 min # 10 per atom: 14 14 14 14 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 cutoff: 4.93309 min # 10 per atom: 14 14 14 14 10 10 10 10 15 15 15 15 15 15 15 15 14 14 14 14 cutoff: 5.05709 min # 10 per atom: 14 14 14 14 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 cutoff: 5.11303 min # 12 per atom: 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 cutoff: 5.23920 min # 12 per atom: 18 18 18 18 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 cutoff: 5.55863 min # 12 per atom: 20 20 20 20 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 cutoff: 5.59013 min # 14 per atom: 22 22 22 22 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 cutoff: 5.77840 min # 14 per atom: 22 22 22 22 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 cutoff: 5.79287 min # 17 per atom: 22 22 22 22 18 18 18 18 17 17 17 17 17 17 17 17 18 18 18 18 cutoff: 5.82595 min # 17 per atom: 22 22 22 22 20 20 20 20 17 17 17 17 17 17 17 17 18 18 18 18 cutoff: 5.83056 min # 18 per atom: 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 18 18 18 cutoff: 5.94577 min # 18 per atom: 24 24 24 24 22 22 22 22 18 18 18 18 18 18 18 18 18 18 18 18 cutoff: 5.94586 min # 18 per atom: 24 24 24 24 22 22 22 22 18 18 18 18 18 18 18 18 20 20 20 20 cutoff: 5.97209 min # 19 per atom: 24 24 24 24 22 22 22 22 19 19 19 19 19 19 19 19 20 20 20 20 cutoff: 5.98249 min # 20 per atom: 24 24 24 24 22 22 22 22 20 20 20 20 20 20 20 20 20 20 20 20 ... reducing pairs 100.0% |========================================| 0.00058s ... matching pair shells 0.0% | | 0.00003s ERROR: the unique shells where perhaps not as unique as I thought. Or something else went wrong. The vector I want to match: -6.880206 7.937414 0.0000000E+00 These are the vectors I tried to match with: 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 2 -1.437616 6.686259 0.0000000E+00 3 2.640680 -4.275237 4.661090
4 -6.759656 -1.251154 0.0000000E+00 5 4.239526 3.662177 -4.661090
6 -3.299213 2.129647 -6.348341
7 8.317822 -1.251154 0.0000000E+00 8 -0.3292665 6.864619 5.504716
9 7.209472 -1.072795 -5.504716
10 -1.437616 -9.188568 0.0000000E+00 11 -7.868005 -1.072795 -5.504716
12 -4.898059 -5.807766 -6.348341
13 6.880206 -7.937413 0.0000000E+00 14 6.880206 7.937414 0.0000000E+00 15 -0.3292665 -9.010208 -5.504716
16 -0.6585327 -2.145590 -11.00943
17 0.0000000E+00 0.0000000E+00 0.0000000E+00 18 1.108349 -0.1783595 -5.504716
19 -4.568792 -3.202442 -0.8436255
20 -2.969946 4.734972 -0.8436255
21 7.538739 -7.937414 0.0000000E+00 22 0.0000000E+00 0.0000000E+00 11.00943
23 10.50869 -3.202442 -0.8436255
24 0.0000000E+00 0.0000000E+00 0.0000000E+00 25 -7.538739 1.532529 -1.687251
26 4.078296 4.913331 4.661090
27 -5.677142 -3.024083 4.661090
28 -3.460443 -3.380802 -6.348342
29 1.861597 4.556612 -6.348342
30 -1.598846 7.937413 0.0000000E+00 31 5.939892 -6.404884 -1.687251
32 0.0000000E+00 0.0000000E+00 9.322181
33 9.400335 -3.024083 4.661090
34 -9.137585 -6.404884 -1.687251
35 5.939892 9.469942 -1.687251
36 0.0000000E+00 0.0000000E+00 0.0000000E+00 37 8.317822 -1.251155 0.0000000E+00 38 -5.322039 7.937413 0.0000000E+00 39 2.216699 -0.3567192 11.00943
Future Olle will write some proper diagnostics for this.

My input file is inputfile.zip So I would like to ask for help. Thank you very much.

[johkl]

Hi,

Please make sure that your infile.ucposcar is properly symmetrized. You can find instructions on this in the tdep-tutorials repo: https://github.com/tdep-developers/tdep-tutorials/tree/main/00_preparation/refine_symmetry

Best, Johan

[flokno]

Indeed I see spacegroup P(1) with the TDEP symmetry tolerance (see also https://github.com/tdep-developers/tdep?tab=readme-ov-file#symmetry-errors).

Fixing the symmetry should do the trick.

[chejunwei2]

Thank you very much for your help. Best Regards