<span class="Apple-style-span" style="font-family: Times; font-size: medium; "><b><div><span class="Apple-style-span" style="font-family: Times; font-size: medium; "><span class="Apple-style-span" style="font-weight: normal;">Hi,</span></span></div>
<div><span class="Apple-style-span" style="font-family: Times; font-size: medium; "><span class="Apple-style-span" style="font-weight: normal;">0<ELF<1, as shown in  <a href="http://en.wikipedia.org/wiki/Electron_localization_function">http://en.wikipedia.org/wiki/Electron_localization_function</a> and the real Refs.  cited there. </span></span></div>
<div><span class="Apple-style-span" style="font-weight: normal;">Regarding the problem of not having the augmentation charge, nor the core charge., Claudia, just take care not to get any conclusion fom the ELF values at </span><b><div style="display: inline !important; ">
<span class="Apple-style-span" style="font-weight: normal;">points that are within the cutoff radii of the pseudopotentials. </span></div></b></div><div><span class="Apple-style-span" style="font-weight: normal;"><br></span></div>
<div><span class="Apple-style-span" style="font-weight: normal;"><span class="Apple-style-span" style="font-family: arial; font-size: small; ">Eduardo Menendez</span><span class="Apple-style-span" style="font-family: arial; font-size: small; "><br>
</span><span class="Apple-style-span" style="font-family: arial; font-size: small; ">Departamento de Fisica</span><span class="Apple-style-span" style="font-family: arial; font-size: small; "><br></span><span class="Apple-style-span" style="font-family: arial; font-size: small; ">Facultad de Ciencias</span><span class="Apple-style-span" style="font-family: arial; font-size: small; "><br>
</span><span class="Apple-style-span" style="font-family: arial; font-size: small; ">Universidad de Chile</span><span class="Apple-style-span" style="font-family: arial; font-size: small; "><br></span><span class="Apple-style-span" style="font-family: arial; font-size: small; ">Phone: (56)(2)9787439</span><span class="Apple-style-span" style="font-family: arial; font-size: small; "><br>
</span><span class="Apple-style-span" style="font-family: arial; font-size: small; ">URL:</span><span class="Apple-style-span" style="font-family: arial; font-size: small; "> </span><span class="Apple-style-span" style="font-family: arial; font-size: small; "><a href="http://fisica.ciencias.uchile.cl/~emenendez" target="_blank">http://fisica.ciencias.uchile.cl/~emenende</a>z</span></span></div>
<div><span class="Apple-style-span" style="font-family: Times; font-size: medium; "><span class="Apple-style-span" style="font-weight: normal;"><br></span></span></div><div><span class="Apple-style-span" style="font-weight: normal;">what happens is that 1 and 0.5 are values with interpretation, and values close to 0 not, as far (rather near) as I know. </span></div>
<div><span class="Apple-style-span" style="font-family: Times; font-size: medium; "><b><br></b></span></div>Paolo Giannozzi</b></span><span class="Apple-style-span" style="font-family: Times; font-size: medium; "> </span><span class="Apple-style-span" style="font-family: Times; font-size: medium; "><a href="mailto:pw_forum%40pwscf.org?Subject=%5BPw_forum%5D%20Wrong%20ELF%20values&In-Reply-To=AANLkTinVioQKGpkyte560W0xS30SBU9iusTi2moYDLGg%40mail.gmail.com" title="[Pw_forum] Wrong ELF values">giannozz at democritos.it </a></span><span class="Apple-style-span" style="font-family: Times; font-size: medium; "><br>
</span><span class="Apple-style-span" style="font-family: Times; font-size: medium; "><i>Tue Feb 8 20:43:44 CET 2011</i></span><p style="font-family: Times; font-size: medium; "></p><ul style="font-family: Times; font-size: medium; ">
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</ul><hr style="font-family: Times; font-size: medium; "><span class="Apple-style-span" style="font-family: Times; font-size: medium; "><pre>On Feb 8, 2011, at 18:42 , Claudia Loyola wrote:

><i> the problem is that the ELF values are between -0.2092 and 1.2504
</i>><i> for one case and for the others is like the same, and not between 0
</i>><i> and 1 as the theory goes. I do not understand what I am doing wrong...
</i>
maybe nothing: there have been other reports of funny results with elf.
In particular:
<a href="http://www.democritos.it/pipermail/pw_forum/2010-October/018460.html">http://www.democritos.it/pipermail/pw_forum/2010-October/018460.html</a>
So, who is right: 0<elf<1 or 0.5<elf<1 ?

Please also note that the calculation of elf with USPP or PAW is
not complete: only the smooth part of the charge is taken into
account.

P.</pre></span><br>-- <br><div><br></div>
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