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

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

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

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

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

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

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

<br>     stopping ...<br><br>   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>