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HI,<br><br>>Its pseudo wave functions are similar all electron wave functions for Fe atom (without any nodes)<br>>and its energy is near all electron energies .Isn't it enough?<br><br>Sorry I don't know. But as far as I know, when I get a new pseudo the first step is to reproduce the <br>lattice parameters for <font style="font-size: 14px;">simple substance</font>, and then the compond you care about, such as FeO et al.<br>And during the test procedure I will change the cutoff of pesudo to see whether the calculated energetic<br>parameters such as energy, force et al. and the geometric parameter, such as a, b, c, or alpha, beta,gamma<br>is converged.<br><br>NOTE, all above is a view of a beginner. don't trast me without considering.<br><br>vega<br><br><font size="4"><span style="font-family: Lucida Handwriting,Cursive;">Vega Lew</span></font><br>PH.D Candidate in Chemical Engineering<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br><br><hr>Date: Sat, 19 Jul 2008 08:58:31 +0330<br>From: mansourehp@gmail.com<br>To: pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] Fe pseudopotential<br><br><div dir="ltr">Dear Vega<br>Its pseudo wave functions are similar all electron wave functions for Fe atom (without any nodes)<br>and its energy is near all electron energies .Isn't it enough?<br>(I'll test it for Fe as you said)<br>
Thanks for you attention<br>Mansoureh<br><br><div class="EC_gmail_quote">On Sat, Jul 19, 2008 at 8:46 AM, vega lew <<a href="mailto:vegalew@hotmail.com">vegalew@hotmail.com</a>> wrote:<br><blockquote class="EC_gmail_quote" style="padding-left: 1ex;">
<div>
I think you can run a simulation with Fe lattice using different cutoff. and check the lattice parametters with the <br>experimental data and the DFT calculation done by others in the literature.<br><br>vega<br><br><font size="4"><span style="font-family: Lucida Handwriting,Cursive;">Vega Lew</span></font><br>
PH.D Candidate in Chemical Engineering<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br><br><hr>Date: Sat, 19 Jul 2008 08:41:49 +0430<br>
From: <a href="mailto:mansourehp@gmail.com">mansourehp@gmail.com</a><br>To: <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>Subject: [Pw_forum] Fe pseudopotential<div><div></div>
<div class="EC_Wj3C7c"><br><br>Dear all<br>
I need Fe pseudopotential for Born-Oppenhiemer molecular dynamics .I built it by input and ld1.x<br>
that I attached with this mail but I'm not sure that psudopotential is correct or not?<br>
Thanks<br>
Mansoureh<br>
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