Dear Paolo,<br>I did try with rho0 as 0.01 and also 0.02 but still it gives the error "Errors in PS-KS equation". I also tried the Troullier-Martins pseudization instead of RRKJ but that also gives the same problem. Any ideas?<br>
<br>Thanks,<br>Pushpa<br><br><div class="gmail_quote">On Mon, Jul 13, 2009 at 12:53 PM, pushpa raghani <span dir="ltr"><<a href="mailto:pushpajnc@gmail.com">pushpajnc@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div>Dear all,</div>
<div>I have to generate a fully relativistic pseudopotential for Ti. Since it is the first time I do this job, I thought of first generating a SR pp and match it with the available Ti.pbe-sp-van_ak.UPF. </div>
<div> </div>
<div>I am getting an error "phi has nodes before r_c". Following is my input file. When I increase the value of rcut from 1.0 to 1.2, above error goes away and I get different error of "Errors in PS-KS equation". Any suggestions?</div>
<div> </div>
<div>&input<br> title='Ti',<br> zed=22.,<br> rel=1,<br> config='[Ne] 3s2.0 3p6 3d2.0 4s2.0',<br> iswitch=3,<br> dft='PBE'<br> /<br> &inputp<br> lloc=0,<br> pseudotype=3,<br>
file_pseudopw='Ti.pbe-rrkjus.UPF',<br> nlcc=.f.,<br> rcore=0.9,<br> /<br>5<br>3P 3 1 6.00 0.00 1.00 1.80 1<br>3P 3 1 0.00 -0.30 1.00 1.80 1<br>3D 3 2 2.00 0.00 1.00 1.80 1<br>3S 3 0 2.00 0.00 1.00 1.80 1<br>
4S 4 0 2.00 0.00 1.00 1.80 1<br></div>
<div> </div>
<div>
<div>Many Thanks,</div>
<div>Pushpa</div>
<div>(Stanford University) </div></div>
</blockquote></div><br>