<div dir="ltr">Hi All,<div><br></div><div>I am trying to generate non-relativistic NC PP using ld1 for Ga. Its my guess that the PP will be equivalent to <a class="element_anchor" target="_blank" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-hgh.UPF" style="font-size:13px;margin:0px;padding:0px;color:rgb(175,16,29);text-decoration:none;font-family:Arial,Helvetica,sans-serif;line-height:18px">Ga.pbe-hgh.UPF</a> which is on QE database of PPs. When I tested <a class="element_anchor" target="_blank" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-hgh.UPF" style="font-size:13px;margin:0px;padding:0px;color:rgb(175,16,29);text-decoration:none;font-family:Arial,Helvetica,sans-serif;line-height:18px">Ga.pbe-hgh.UPF</a> it works fine in generating lattice constant for GaN. But PP generated with ld1 fails. How does one use lloc=-3 in ld1 input? </div><div><br></div><div>The following is the output from <a class="element_anchor" target="_blank" href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-hgh.UPF" style="font-size:13px;color:rgb(175,16,29);margin:0px;padding:0px;text-decoration:none;font-family:Arial,Helvetica,sans-serif;line-height:18px">Ga.pbe-hgh.UPF</a></div><div><br></div><div><pre style="color:rgb(0,0,0);word-wrap:break-word;white-space:pre-wrap">             l_max="2"
             l_max_rho="0"
             l_local="-3"
             mesh_size="1205"
             number_of_wfc=" 3"
             number_of_proj="6"/></pre></div><div><br></div><div>Here  is ld1 input with rel=0 </div><div><p style="margin:0px;font-size:15px;font-family:Menlo"> &input</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   title='Ga',</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   zed=31.,</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   rel=0,</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   rlderiv=2.50,</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   eminld=-4.0,</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   emaxld=4.0,</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   deld=0.02,</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   nld=5,</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   iswitch=3,</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   config='[Ar] 3d10 4s2 4p1 4d-1'</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   dft='SLA-PW-PBX-PBC',  ! is same as PBE?</p>
<p style="margin:0px;font-size:15px;font-family:Menlo"> /</p>
<p style="margin:0px;font-size:15px;font-family:Menlo"> &inputp</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   pseudotype=1,</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   lloc=2,</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">   file_pseudopw='Ga.test.UPF',</p>
<p style="margin:0px;font-size:15px;font-family:Menlo"> /</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">3</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">4S  1  0  2.00  0.00  2.60  2.60</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">4P  2  1  1.00  0.00  2.90  2.90</p>
<p style="margin:0px;font-size:15px;font-family:Menlo">4D  3  2 -1.00  0.15  2.10  2.10</p><p style="margin:0px;font-size:15px;font-family:Menlo"><br></p><p style="margin:0px;font-size:15px;font-family:Menlo">will lloc=-3 work for this? How to increase the number of projectors to 6 for rel=0.</p><p style="margin:0px;font-size:15px;font-family:Menlo"><br></p><p style="margin:0px;font-size:15px;font-family:Menlo">Thanks in advance.</p><p style="margin:0px;font-size:15px;font-family:Menlo">Amit</p><p style="margin:0px;font-size:15px;font-family:Menlo">-------------</p><p style="margin:0px;font-size:15px;font-family:Menlo">Amit Sharma</p><p style="margin:0px;font-size:15px;font-family:Menlo">Dept of Physics</p><p style="margin:0px;font-size:15px;font-family:Menlo">Wright State University</p><p style="margin:0px;font-size:15px;font-family:Menlo"><br></p></div><div><br></div></div>