The WARNING:input structure is different from the primitive one

[quark-wang]

1. The WARNING:input structure is different from the primitive one,which might be due to the difference of symprec used inthe pydefect and unitcell conversion. The screen output attached below here. I converted the format with pymatgen, which is useless.

2 when i use pydefect_vasp mp -e Mg Al O --e_above_hull 0.0005 find competing material,it shows AttributeError: '_MPResterNew' object has no attribute 'query'

3 When the defect I consider is not electrified, what should I do？

WARNING: The input structure is different from the primitive one,which might be due to the difference of symprec used inthe pydefect and unitcell conversion.

WARNING: Input lattice:

5.32121972 0.0 3.2583073488288874e-16

-1.3535643654339383e-05 7.987797449988532 4.891115289689945e-16

0.0 0.0 33.5508

Primitive structure lattice:

33.5508 0.0 0.0

0.0 5.32121972 0.0

4.891115289689945e-16 0.0 7.98779745

Input structure:

Full Formula (Ca4 As4)

Reduced Formula: CaAs

abc : 5.321220 7.987797 33.550800

angles: 90.000000 90.000000 90.000097

pbc : True True True

Sites (8)

SP a b c

---

0 Ca 0.023318 0.003087 0.530966

1 Ca 0.736761 0.503091 0.530964

2 Ca 0.523285 0.116737 0.469026

3 Ca 0.236757 0.616734 0.469023

4 As 0.23425 0.348187 0.532925

5 As 0.525767 0.848129 0.532951

6 As 0.734164 0.772105 0.46707

7 As 0.0257 0.271931 0.467076

Primitive structure:

Full Formula (Ca4 As4)

Reduced Formula: CaAs

abc : 33.550800 5.321220 7.987797

angles: 90.000000 90.000000 90.000000

pbc : True True True

Sites (8)

SP a b c

---

0 Ca 0.03097 0.893281 0.693175

1 Ca 0.03097 0.606719 0.193175

2 Ca 0.96903 0.393281 0.806825

3 Ca 0.96903 0.106719 0.306825

4 As 0.032929 0.104213 0.038276

5 As 0.032929 0.395787 0.538276

6 As 0.967071 0.604213 0.461724

7 As 0.967071 0.895787 0.961724