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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: mansourehp@gmail.com<br>To: Pw_forum@pwscf.org<br>Subject: [Pw_forum] Fe pseudopotential<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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