<div dir="ltr"><span style="font-family:'times new roman',serif;font-size:16px">Dear all,</span><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">I have been generating PAW pesudopotential for high Z element "U", but something goes wrong. </font></div><div><span style="font-family:'times new roman',serif"><br></span></div><div><span style="font-family:'times new roman',serif">I have no idea about how to set the two parameters "</span><span style="font-family:'times new roman',serif">rcut</span><span style="font-family:'times new roman',serif">" <span style="white-space:pre-wrap">and "</span></span><span style="font-family:'times new roman',serif">rcutus</span><span style="white-space:pre-wrap;font-family:'times new roman',serif">" for "7S", "6D" and "5F".</span><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">Can anybody give me a little help? </font></div><div><span style="font-family:'times new roman',serif">Thanks a lot!</span><br></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">My input file reads:</font></div><div><font face="times new roman, serif">--------------------------------------------------------------------------------------</font></div><div><font face="times new roman, serif"> &input</font></div><div><font face="times new roman, serif"> title='U q',</font></div><div><font face="times new roman, serif"> zed=92.,</font></div><div><font face="times new roman, serif"> rel=1,</font></div><div><font face="times new roman, serif"> config='[Rn] 7s2.0 6d1.0 5f3.0' ,</font></div><div><font face="times new roman, serif"> iswitch=3,</font></div><div><font face="times new roman, serif"> dft='PBE' ,</font></div><div><font face="times new roman, serif"> /</font></div><div><font face="times new roman, serif"> &inputp</font></div><div><font face="times new roman, serif"> lpaw=.true.,</font></div><div><font face="times new roman, serif"> pseudotype=3,</font></div><div><font face="times new roman, serif"> file_pseudopw='U.pbe-sdf-paw.UPF',</font></div><div><font face="times new roman, serif"> author='WSZ',</font></div><div><font face="times new roman, serif"> lloc=-1,</font></div><div><font face="times new roman, serif"> rcloc=1.8,</font></div><div><font face="times new roman, serif"> which_augfun='BESSEL' !'PSQ',</font></div><div><font face="times new roman, serif"> rmatch_augfun_nc=.true.,</font></div><div><font face="times new roman, serif"> !nlcc=.true.,</font></div><div><font face="times new roman, serif"> !new_core_ps=.true.,</font></div><div><font face="times new roman, serif"> rcore=2.8,</font></div><div><font face="times new roman, serif"> tm=.true.</font></div><div><font face="times new roman, serif"> lgipaw_reconstruction=.true.</font></div><div><font face="times new roman, serif"> use_paw_as_gipaw=.true.</font></div><div><font face="times new roman, serif">!</font></div><div><span style="font-family:'times new roman',serif">!nls nns lls ocs</span><span style="font-family:'times new roman',serif;white-space:pre-wrap"> </span><span style="font-family:'times new roman',serif">ener rcut </span><span style="font-family:'times new roman',serif;white-space:pre-wrap"> </span><span style="font-family:'times new roman',serif">rcutus <span style="white-space:pre-wrap"> </span></span><span style="font-family:'times new roman',serif">jjs </span><br></div><div><font face="times new roman, serif"> /</font></div><div><font face="times new roman, serif">3</font></div><div><font face="times new roman, serif">7S 1 0 2.00 0.000 3.5000 4.5000 0.0</font></div><div><font face="times new roman, serif">6D 3 2 1.00 0.000 2.5000 3.5000 0.0</font></div><div><font face="times new roman, serif">5F 4 3 3.00 0.000 1.5000 2.0000 0.0</font></div><div><span style="font-family:'times new roman',serif">--------------------------------------------------------------------------------------</span><br></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">And part of errors in output is: </font></div><div><span style="font-family:'times new roman',serif">--------------------------------------------------------------------------------------</span></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">......</font></div><div><font face="times new roman, serif"><br></font><div><font face="times new roman, serif"><div> ------------------------ End of All-electron run ------------------------</div><div><br></div><div><br></div><div> Warning: n=1, l=0 expected 0 nodes, found 1</div><div> Setting wfc to zero for this iteration</div><div> (This warning will only be printed once per wavefunction)</div><div><br></div><div> Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)</div><div> Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)</div><div> Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)</div><div><br></div><div> Warning: n=3, l=2 expected 0 nodes, found 2</div><div> Setting wfc to zero for this iteration</div><div> (This warning will only be printed once per wavefunction)</div><div><br></div><div> Zero norm: self consistency problem; state: 2 (l= 2, j=0.0)</div><div><br></div><div> Warning: n=4, l=3 expected 0 nodes, found 1</div><div> Setting wfc to zero for this iteration</div><div> (This warning will only be printed once per wavefunction)</div><div><br></div><div> Zero norm: self consistency problem; state: 3 (l= 3, j=0.0)</div><div> Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)</div><div> Zero norm: self consistency problem; state: 2 (l= 2, j=0.0)</div><div> Zero norm: self consistency problem; state: 3 (l= 3, j=0.0)</div><div> Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)</div><div> Zero norm: self consistency problem; state: 2 (l= 2, j=0.0)</div><div> Zero norm: self consistency problem; state: 3 (l= 3, j=0.0)</div><div> Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)</div><div> Zero norm: self consistency problem; state: 2 (l= 2, j=0.0)</div><div> Zero norm: self consistency problem; state: 3 (l= 3, j=0.0)</div><div> Zero norm: self consistency problem; state: 1 (l= 0, j=0.0)</div><div> Zero norm: self consistency problem; state: 2 (l= 2, j=0.0)</div><div> Zero norm: self consistency problem; state: 3 (l= 3, j=0.0)</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine run_pseudo (1):</div><div> Errors in PS-KS equation</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div>--------------------------------------------------------------------------</div><div>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD </div><div>with errorcode 1.</div><div><br></div><div>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.</div><div>You may or may not see output from other processes, depending on</div><div>exactly when Open MPI kills them.</div><div>--------------------------------------------------------------------------</div><div><br></div></font></div><div><span style="font-family:'times new roman',serif">--------------------------------------------------------------------------------------</span><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif">Wenshuai Zhang</font></div><div><font face="times new roman, serif">Department of Modern Physics, University of Science and Technology of China<br></font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif"><br></font></div><div><font face="times new roman, serif"><br></font><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div><div>
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