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<div class="">The current version of QE, v 7.0, has a problem with the utility cppp.x, namely: cppp.x outputs atoms sorted by element, whether or not the input to cp.x was given in that order.<br class="">
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cp.x itself behaves properly with ATOMIC_POSITIONS entered in “molecule order”, i.e., reflecting the connectivity of atoms into successive molecules, as might be supplied by a classical MD simulation platform or molecule-building software. With such input,
cp.x writes log entries to stdout that include snapshots of atomic positions in the same order as input. </div>
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<div class="">However, it appears that the .pos and .for files saved by cp.x are sorted by atomic number, in the same order as atom types were given in ATOMIC_SPECIES. As written, cppp.x apparently outputs atoms in this sorted order. This is really awkward;
in a better design, cppp.x would output atoms in the same order they were input.</div>
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Scott Milner</div>
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<div class="">William H. Joyce Professor<br class="">
The Pennsylvania State University<br class="">
Department of Chemical Engineering<br class="">
204 CBE Building<br class="">
University Park, PA 16802<br class="">
(814) 863-9355<br class="">
<a href="mailto:stm9@psu.edu" class="">stm9@psu.edu</a></div>
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