Conserve repeating order of atoms in POSCAR -update #17
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…y, vasp.py to keep repetition order in POSCAR when generating POTCARs if set true
…s when writing poscar
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This update allows the repeating order in atoms in POSCAR to be conserved.
For example:
Sr V O
1.0
3.8465199999999999 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.8465199999999999 0.0000000000000000
0.0000000000000000 0.0000000000000000 3.8465199999999999
Sr V Sr O
1 1 1 3
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
Here the order Sr, V, Sr, O will be conserved when using the structure to generate POTCARs and POSCARs for kgrid, encut convergence and relaxation with PyChemia. Otherwise, it reverts to Sr, V, O ignoring the order of the repetition.
This is helpful for performing calculations for heterostructures where atoms in layers are ordered separately. The order of the POTCAR concatenation will follow this too.
-Uthpala