<div dir="ltr">Dear Prof. Blaha and Wien2k users,<div><br></div><div style>When I saw case.outputnn file, there were two Bond-Valence Sum (BVS) printed like,</div><div style><br></div><div style><div>Atom 5 equiv 1 ATOM1 Bond-Valence Sum 2.62 2.77</div>
<div>Atom 5 equiv 2 ATOM1 Bond-Valence Sum 2.62 2.77</div><div>Atom 6 equiv 1 ATOM2 Bond-Valence Sum 2.48 2.62</div><div>Atom 6 equiv 2 ATOM2 Bond-Valence Sum 2.48 2.62</div>
<div>Atom 6 equiv 3 ATOM2 Bond-Valence Sum 2.48 2.62</div><div>Atom 6 equiv 4 ATOM2 Bond-Valence Sum 2.48 2.62</div><div>Atom 7 equiv 1 ATOM3 Bond-Valence Sum 2.16 2.28</div>
<div>Atom 7 equiv 2 ATOM3 Bond-Valence Sum 2.16 2.28</div><div>Atom 8 equiv 1 ATOM4 Bond-Valence Sum 2.30 2.43</div><div>Atom 8 equiv 2 ATOM4 Bond-Valence Sum 2.30 2.43</div>
<div>Atom 8 equiv 3 ATOM4 Bond-Valence Sum 2.30 2.43</div><div>Atom 8 equiv 4 ATOM4 Bond-Valence Sum 2.30 2.43</div><div><br></div><div style>In nn.f source code, first and second value of BVS are named as "bva" and "bvaerr", respectively.</div>
<div style><br></div><div style>My question is</div><div style>1. Which one is bond-valence sum?"</div><div style>2. What is "bvaerr" parameter used in nn.f source file? Is it error of bond-valence sum?</div>
<div style> Only difference between "bva" and "bvaerr" parameters is that</div><div style> "bvaerr" use "DFTERR" parameter but "bva" does not use it.</div><div style>
However, when PBE funtional is used, "DFTERR" parameter is set to 1, so that</div><div style> "bva" and "bvaerr" values are exactly same in my thought since I used PBE functional.</div>
<div style><br></div><div style>I am looking forward to your kind explanation.</div><div style><br></div><div style>Thanks.</div><div style><br></div><div style><br></div><div style>Best wishes,</div><div style>C.-J. Kang</div>
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