<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Tram Bui,<div><br><div><div>Il giorno 21/apr/2011, alle ore 00.25, Tram Bui ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear Everyone,<br> I'm trying to complete my process of generating the Cesium PP (extremely hard for a total new and have no experience with QE like me!!!). </blockquote><div><br></div><div>Have you tried with those available on the internet, before trying to generate it by yourself?</div><br><blockquote type="cite">So far I have been helped with many other issues, and I'm very much getting there. I still have couple more questions and hope you can spare me some time to help me out. my questions are :<br>
-------the number of logarithmic derivatives to be calculated, the "nld" value, how does it determine? <br></blockquote><div><br></div><div>You determine. In principle it depends on how many angular momenta you include in the non-local part of the PP (i.e., if you include s and p, then choose nld=1, if you include also d then you need nld=2, ...). This does not influence the final PP data, but it helps you to understand if your PP is a good one or not.</div><br><blockquote type="cite">--------Angular momentum of the local channel, the "lloc" value, how does it determine?<br></blockquote><div><br></div><div>You determine. This flag is used to select how the local part of the PP is built (either from the smoothed all-electron KS potential - the default - or from a smoothed KS wavefunction - if lloc>=0). Different choices are possible here, it is not easy to give a general advice (you might have a look into Paolo's notes, there should be something:</div><div><a href="http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf">http://www.fisica.uniud.it/~giannozz/Atom/doc.pdf</a>)</div><br><blockquote type="cite"> my atom is : Cs with electron config. [Xe] 6s1, and i'm doing ultra-soft PP. I have checked and it does have the bound state on the p orbital. so I guess my electron config. should be "[Xe] 6s1 6p-1 ".<br></blockquote><div><br></div>What about 5d and 4f?</div><div><br></div><div><br></div><div>Regards</div><div><br></div><div><br></div><div>GS</div><div><br><blockquote type="cite">
<br>I appreciate any input you have for me!<br>Tram Bui<br><br><div class="gmail_quote">On Tue, Apr 5, 2011 at 3:42 PM, Tram Bui <span dir="ltr"><<a href="mailto:trambui@u.boisestate.edu">trambui@u.boisestate.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin-top: 0pt; margin-right: 0pt; margin-bottom: 0pt; margin-left: 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex; position: static; z-index: auto; "><div>Dear Folks,</div></blockquote></div></blockquote><div><br></div><div>P.S.: of course this forum is quite friendly and informal, but maybe not to this point :)</div><br><blockquote type="cite"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin-top: 0pt; margin-right: 0pt; margin-bottom: 0pt; margin-left: 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex; position: static; z-index: auto; ">
<div> I'm trying to build an input file for generating the Cs pseudopotential. when I run the ld1.x on my input file. I got an error message saying that i'm using the wrong core. would you help me with extra information of where I can find the help for how to choose the right core for some atoms such as in my case it is Cs.</div>
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<div>Thank you very much,</div>
<div><br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br><br></div>
</blockquote></div><br><br clear="all"><br>-- <br>Tram Bui<br><br>M.S. Materials Science & Engineering<br><a href="mailto:trambui@u.boisestate.edu" target="_blank">trambui@u.boisestate.edu</a><br><br>
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