Dear Zurich,<br> Thank you very much for your respond. I tried the configuration you suggested and it gave me an error saying :<br>from run_pseudo : error # 1<br> Errors in PS-KS equation<br> I think it should be 1 for "nns" of the 6s states. But I actually don't have much background on the whole pseudo potential thing, so I don't know what cause the 6s and 5s pseudo wavefunction turned out to be the same on my ld1ps.wfc output file. Would it be something else in my input file?<br>
<br>I really appreciate all the helps,<br>Tram<br><div class="gmail_quote">On Tue, Jan 3, 2012 at 3:09 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
Dear Tram Bui,<br>
<br>
Shouldn't you increase the value of 'nns' for the wave functions that you want to become 6s-like? This is what I have understood:<div class="im"><br>
<br>
6S 2 0 1.00 0.00 4.30 4.50<br>
6S 2 0 0.00 0.10 4.00 4.50<br>
5P 2 1 6.00 0.00 1.60 1.60<br>
5S 1 0 2.00 0.00 1.40 1.40<br>
<br></div>
The first column is "just" a label, the second one the principal quantum number of the _pseudo_ atom: "1 0" in the second and third column means node-less s wave function (like 1s of hydrogen), "2 0" has one node (like 2s of Li), "2 1" is the node-less p wave function (like 2p of oxygen), etc.<br>
<br>
Hopefully this helps.<br>
<br>
Greetings from Zurich (and Happy New Year to every one),<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<u></u>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<u></u>-=*=-=*=-=*=-=*=-<span class="HOEnZb"><font color="#888888"><br>
Ari P Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/%7Eapsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
Physikalisch-Chemisches Institut der Universitaet Zuerich<br>
Tel: <a href="tel:%2B41%2044%2063%2054%20497" value="+41446354497" target="_blank">+41 44 63 54 497</a> / Mobile: <a href="tel:%2B41%2079%2071%2090%20935" value="+41797190935" target="_blank">+41 79 71 90 935</a></font></span><div class="HOEnZb">
<div class="h5"><br>
<br>
<br>
On Tue, 3 Jan 2012, Tram Bui wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Dear Everyone,<br>
I ran a ld1.x calculation with the following input file. And for the<br>
output, the ld1ps.wfc file, I got a similar results for both the 5s and 6s<br>
pseudo wavefunction which is not correct. Would anyone please give me a<br>
suggestion on what might have been the reason? here is the input file I<br>
used:<br>
<br>
&input<br>
title='Cs',<br>
zed=55.0,<br>
iswitch=3,<br>
rel=1,<br>
dft='PBE',<br>
config='[Kr] 4d10 5s2 5p6 6s1 ',<br>
<br>
rlderiv=4.30,<br>
eminld=-8.0,<br>
emaxld=3.0,<br>
deld=0.01d0,<br>
nld=3,<br>
/<br>
&inputp<br>
lloc=0,<br>
pseudotype=3,<br>
rho0=0.01,<br>
file_pseudopw='Cs.uspp-tb.UPF'<br>
/<br>
4<br>
6S 1 0 1.00 0.00 4.30 4.50<br>
6S 1 0 0.00 0.10 4.00 4.50<br>
5P 2 1 6.00 0.00 1.60 1.60<br>
5S 1 0 2.00 0.00 1.40 1.40<br>
<br>
Regards,<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>
</blockquote>
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<br></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>