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Insert one space between numbers of numbers of respective equivalent elements in writing POSCAR

This commit is contained in:
Atsushi Togo 2015-10-27 16:10:14 +09:00
parent 2811befdb5
commit 6869b52bef
1 changed files with 1 additions and 1 deletions
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2
phonopy/interface/vasp.py
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@ -290,7 +290,7 @@ def _get_vasp_structure(atoms, direct=True):
lines += " 1.0\n"
for a in atoms.get_cell():
lines += " %21.16f %21.16f %21.16f\n" % tuple(a)
lines += ("%4d" * len(num_atoms)) % tuple(num_atoms)
lines += ("%4d " * len(num_atoms)) % tuple(num_atoms)
lines += "\n"
lines += "Direct\n"
lines += get_scaled_positions_lines(scaled_positions)