<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div><div>For the first point, I think you can simply modify the file atomic/vext.f90 and recompile the ld1 code (but I actually never tried this feature by myself). This is not much practical if you want to study the dependence on w0, rc, and sigma. You could however modify the code such that these parameters are read from input, instead of recompiling each time.</div><div><br></div><div><br></div><div>For the second point, well I'm not sure if there are any papers publishing results (except for pseudopotentials) obtained with the ld1.x code. There is however a set of input files in atomic_doc/all-electron, and the relative output should be in the reference/ subdirectory. I don't know if this is what you meant for "reference energy values".</div><div><br></div><div>Bests,</div><div><br></div><div>Gabriele</div><br><div><div>Il giorno 18/ago/2011, alle ore 11.07, anne etindele ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=utf-8"><table cellspacing="0" cellpadding="0" border="0" style="position: static; z-index: auto; "><tbody><tr><td valign="top" style="font: inherit;"><p style="margin-bottom: 0cm" lang="en-US"><br></p><p style="margin-bottom: 0cm" lang="en-US">I would be interested in
investigating properties of atoms (particularly the noble gas and
alkali atoms) trapped in some environments modeled by external
parametric potentials such as gaussian type potential :
</p><div style="margin-bottom: 0cm; ">
<br class="webkit-block-placeholder"></div><p style="margin-bottom: 0cm" lang="en-US">W(r)=-w0exp[-(r-rc)**2/sigma**2]<br>
</p><p style="margin-bottom: 0cm" lang="en-US"><br>
</p><p style="margin-bottom: 0cm" lang="en-US">where w0, rc and sigma are
constants.</p><p style="margin-bottom: 0cm" lang="en-US">I have already succeeded
in running the ld1 program for free atoms. I would like to know how
to include the above external potential in the code. As well, I would
like to know whether there are reference energy values for DFT
computation from your code.
</p><p style="margin-bottom: 0cm"><br>
</p><p style="margin-bottom: 0cm;" lang="en-US">I look forward to hearing
from you.</p><p style="margin-bottom: 0cm;" lang="en-US"><br> With kindest regards.</p><p style="margin-bottom: 0cm" lang="en-US"><br></p><p style="margin-bottom: 0cm" lang="en-US">----------------------------------------------------</p><p style="margin-bottom: 0cm">Anne Justine ETINDELE<br>PhD student in
Atomic Physics<br> Faculty of Science, University of Douala<br> B.P.
24157 Douala<br>Cameroon<br>Phone : (+237) 95 16 27 01 (Cel.)<br>E-mail
: <font color="#000080"><span lang="zxx"><u><a href="mailto:annetindele@yahoo.fr">annetindele@yahoo.fr</a></u></span></font>
<br><br>
</p>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline"></span>
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