<div dir="ltr">Dear Meysam,<div><br></div><div>I have recently generated a Bi pseudo potential using the input below. See if this works for you.</div><div><div> &input</div><div> title='Bi',</div><div> zed=83.,</div><div> rel=2,</div><div> config='[Xe] 4f14.0 5d10.0 6s2.0 6p3.0 ',</div><div> iswitch=3,</div><div> dft='PBE'</div><div> nld=3</div><div> eminld=-2.0</div><div> emaxld=2.0</div><div> deld=0.01</div><div> rlderiv=2.90</div><div> /</div><div> &inputp</div><div> lloc=0,</div><div> pseudotype=2,</div><div> file_pseudopw='Bi.rel-pbe-rrkj.UPF',</div><div> author='VS',</div><div> /</div><div>5</div><div>6P 2 1 2.00 0.00 2.90 2.90 0.50</div><div>6P 2 1 1.00 0.00 3.00 3.00 1.50</div><div>5D 3 2 4.00 0.00 1.70 1.70 1.50</div><div>5D 3 2 6.00 0.00 1.70 1.70 2.50</div><div>6S 1 0 2.00 0.00 2.20 2.20 0.50</div></div><div><br></div><div><br></div><div>Best,</div><div>Vardha.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 26, 2016 at 2:14 PM, meysam pazoki <span dir="ltr"><<a href="mailto:meysam.pazoki@gmail.com" target="_blank">meysam.pazoki@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear All<div><br></div><div>Hi!</div><div><br></div><div>I am trying to make a full relativistic psudopotential for Bismuth by Atomic code.</div><div>As far as i know there is no full relativistic psudopotential in the quantum esspresso website for Bismuth.</div><div>All electron calculations was successful but I got an error from atomic :</div><div><div><br></div><div><b>Error in routine ld1_setup (4):</b></div><div><b> mismatched all-electron/pseudo occupations</b></div></div><div><br></div><div>Here is my input file for ld1.x. I appreciate if you can help me to find a solution.</div><div><br></div><div>Best Regards</div><div>/Meysam</div><div><br></div><div><br></div><div><br></div><div><div><b>&INPUT</b></div><div><b><br></b></div><div><b>title= 'Bismuth full relativistic'</b></div><div><b>zed= 83,</b></div><div><b>iswitch=1,</b></div><div><b>rel=2,</b></div><div><b>dft='PBE',</b></div><div><b>config='[Xe] 5d10 5f14. 6s2 6p3'</b></div><div><b>rlderiv=2.90, eminld=-2.0, emaxld=2.3, deld=0.01, nld=5,</b></div><div><b>iswitch=3</b></div><div><b>/</b></div><div><b><br></b></div><div><b><br></b></div><div><b><br></b></div><div><b>&inputp</b></div><div><b>pseudotype=2, nlcc=.true., lloc=1,</b></div><div><b>file_pseudopw='Bi.pbe-fr-rrkj.UPF'</b></div><div><b>/<br></b></div><div><b><br></b></div><div><b>7</b></div><div><b>5D 3 2 0.00 -0.0 1.88 1.88 1.5</b></div><div><b>5D 3 2 4.00 0.0 1.88 1.88 1.5<br></b></div><div><b>5D 3 2 0.00 -0.0 1.88 1.88 2.5</b></div><div><b>5D 3 2 6.00 0.0 1.88 1.88 2.5<br></b></div><div><b>6S 1 0 2.00 0.0 1.79 1.79 0.5</b></div><div><b>6P 2 1 0.00 -0.0 2.3 2.3 0.5</b></div><div><b>6P 2 1 3.00 0.0 2.3 2.3 1.5</b></div></div><div><b><br></b></div><div><b><br></b></div><div><br></div></div>
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