Warning: always use pseudopotential for serious calculation after tests

[kirk0830]

Describe the Testing Issue

Recently @wenfei-li plans to use pseudopotential of Mo in PSlibrary 0.3.1 Norm-Conserving library, but SIAB packages assertion failed like:

Traceback (most recent call last):
File "SIAB/SIAB_nouvelle.py", line 192, in <module>
main(command_line=True)
File "SIAB/SIAB_nouvelle.py", line 176, in main
run(fname=fname, siab_version=version, test=test)
File "SIAB/SIAB_nouvelle.py", line 147, in run
folders = sdf.abacus(general=general,
File "/home/______/abacus_orbital_generation/SIAB/driver/front.py",line 56, in abacus
return sia.run_all(general=general,
File "/home/______/abacus_orbital_generation/SIAB/interfacte/abacus.py", line 328, in run_all
folders_istructure = blscan(general=general,
File "/home/______/abacus_orbital_generation/SIAB/intterface/abacus.py", line 443, in blscan
De, a, re, e0 = blscan_fitmorse(bond_lengths, energiees)
File "/home/______/abacus_orbital_generation/SIAB/interface/abacus.py", line 488, in blscan_fitmorse
assert idx_min > 1, "There are fewer than 2 points onthe left side of the minimum energy point."
AssertionError: There are fewer than 2 points onn the left side of the minimum energy point

This error is caused by a bad potential energy profile, which indicates the pseudopotential is not reliable for this kind of use, furtherly questions the reliability of numerical atomic orbitals generated.

Additional Context

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