Dear pwscf users,<br>I have been trying to generate the ultrasoft&nbsp; pseudo potential for Pm rare earth compound, but I&#39;ve some problem<br>Here is my input file<br>&nbsp;<br>&nbsp;&amp;input<br>&nbsp;&nbsp;&nbsp;&nbsp; title=&#39;Pm&#39;,<br>&nbsp;&nbsp;&nbsp;&nbsp; zed=61.0,<br>

&nbsp;&nbsp;&nbsp;&nbsp; rel=2,<br>&nbsp;&nbsp;&nbsp;&nbsp; rlderiv=2.50,<br>&nbsp;&nbsp;&nbsp;&nbsp; eminld=-4.0,<br>&nbsp;&nbsp;&nbsp;&nbsp; emaxld=4.0,<br>&nbsp;&nbsp;&nbsp;&nbsp; deld=0.02,<br>&nbsp;&nbsp;&nbsp;&nbsp; nld=3,<br>&nbsp;&nbsp;&nbsp;&nbsp; config=&#39;[Xe]4f5.00 6s2.0 5d0.0 6p0.00&#39;,<br>&nbsp;&nbsp;&nbsp;&nbsp; iswitch=3,<br>&nbsp;&nbsp;&nbsp;&nbsp; dft=&#39;LDA&#39;<br>&nbsp;/<br>&nbsp;&amp;inputp<br>

&nbsp;&nbsp; pseudotype=3,<br>&nbsp;&nbsp; lloc=0,<br>&nbsp;&nbsp; nlcc=.true.,<br>&nbsp;&nbsp; rcore=1.5,<br>&nbsp;&nbsp; rcloc=2.5,<br>&nbsp;&nbsp; file_pseudopw=&#39;Pm.RRKJ3.UPF&#39;,<br>&nbsp;/<br>&nbsp;11<br>4F&nbsp; 4&nbsp; 3&nbsp; 5.00&nbsp; 0.00&nbsp; 2.20&nbsp; 2.30&nbsp;&nbsp; 2.50<br>4F&nbsp; 4&nbsp; 3&nbsp; 0.00 -0.20&nbsp; 2.20&nbsp; 2.30&nbsp;&nbsp; 2.50<br>

4F&nbsp; 4&nbsp; 3&nbsp; 0.00 -0.20&nbsp; 2.20&nbsp; 2.30&nbsp;&nbsp; 3.50<br>4F&nbsp; 4&nbsp; 3&nbsp; 0.00 -0.20&nbsp; 2.20&nbsp; 2.30&nbsp;&nbsp; 3.50<br>5D&nbsp; 3&nbsp; 2&nbsp; 0.00 -0.30&nbsp; 1.80&nbsp; 2.40&nbsp;&nbsp; 1.50<br>5D&nbsp; 3&nbsp; 2&nbsp; 0.00 -0.30&nbsp; 1.80&nbsp; 2.40&nbsp;&nbsp; 1.50<br>5D&nbsp; 3&nbsp; 2&nbsp; 0.00 -0.30&nbsp; 1.80&nbsp; 2.40&nbsp;&nbsp; 2.50<br>5D&nbsp; 3&nbsp; 2&nbsp; 0.00 -0.30&nbsp; 1.80&nbsp; 2.40&nbsp;&nbsp; 2.50<br>

6P&nbsp; 2&nbsp; 1&nbsp; 0.00&nbsp; 0.00&nbsp; 2.30&nbsp; 2.30&nbsp;&nbsp; 0.50<br>6P&nbsp; 2&nbsp; 1&nbsp; 0.00&nbsp; 0.00&nbsp; 2.30&nbsp; 2.30&nbsp;&nbsp; 1.50<br>6S&nbsp; 1&nbsp; 0&nbsp; 2.00&nbsp; 0.00&nbsp; 2.40&nbsp; 2.40&nbsp;&nbsp; 0.50<br><br>At the end ld1.x calculation we found the error--<br><br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Wfc&nbsp;&nbsp; 5D&nbsp; rcut= 1.802&nbsp; Estimated cut-off energy=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 69.67 Ry<br>

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; This function has&nbsp;&nbsp;&nbsp; 0 nodes for 0 &lt; r &lt;&nbsp;&nbsp;&nbsp; 1.802<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Wfc-us&nbsp; 5D rcutus= 2.373&nbsp; Estimated cut-off energy=&nbsp;&nbsp;&nbsp; 19.47 Ry<br>&nbsp;&nbsp;&nbsp;&nbsp; Message from routine compute phi:<br>&nbsp;&nbsp;&nbsp;&nbsp; negative determinant<br><br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ld=&nbsp;&nbsp; 3.166003 f2ae -0.121907 faenor&nbsp; 0.027736<br>

&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1260&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1259&nbsp;&nbsp; 100.899617435058&nbsp;&nbsp;&nbsp;&nbsp; <br><br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&nbsp;&nbsp;&nbsp;&nbsp; from compute_chi : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>&nbsp;&nbsp;&nbsp;&nbsp; n is too large<br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>

<br>&nbsp;&nbsp;&nbsp;&nbsp; stopping ...<br><br>&nbsp;&nbsp; could someone suggest me what should i do to generate pseudopotential for Pm <br clear="all">compound and what i doing wrong hare.<br>-- <br>Premlata Pandit<br>Ph.d. student,<br>Barkatullah university,<br>
Bhopal 462026,<br>MP, India <br>