The WARNING:input structure is different from the primitive one #7
Description
- 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