<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">The wavefunction used to build the local channel (in your case the 4f, because you set lloc=3), MUST be listed as the last one (i.e. after the 5D and &S in your input).<div>Please take some time to read the documentation in Doc/INPUT_LD1</div><div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS<br><div><br><div><div>Il giorno 24/mag/2011, alle ore 14.10, Sanjeev Gupta ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear Sir<br><br>I am trying to calculate Yb pseudo using ld1.x implemented in pwscf, where my input file is:<br><br> &input<br>        iswitch=3,<br><br>        rlderiv=2.1,<br>        eminld=-15.0,<br>        emaxld=20.0,<br>
        deld=0.01d0,<br>        nld=3,<br><br>        rel=0,<br>        zed=70.0,<br>        config="[Xe] 4f14 6s2 5d-1"<br>        dft='PBE',<br> /<br> &inputp<br>   lloc=3,<br>   pseudotype=1,<br>   file_pseudopw='Yb.trial.UPF',<br>
   zval=16.0,<br> /<br>3<br>4F  4  3  14.0   0.00  2.4000  2.4000<br>5D  3  2  0.00  -0.10  2.4000  2.4000<br>6S  1  0  2.00   0.00  2.4000  2.4000<br><br><br>after this, I got output, which is:<br><br>     Program LD1 v.4.2.1        starts on 24May2011 at 17:37:27<br>
<br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please acknowledge<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
          URL <a href="http://www.quantum-espresso.org/">http://www.quantum-espresso.org</a>",<br>     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from ld1_setup : error #         3<br>     mismatch between lloc and l of the wavefunction chosen for local potential<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>     stopping ...<br>~                                                                                                  <br><br>Please suggest, where I am wrong<br>Thanking You.<br><br>Best Regards<br>Sanjeev Gupta<br>
Dept. of Physics,<br>Bhavnagar University <br>Bhavnagar-Gujarat                                                                                                 <br>~                                    <br>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i>   PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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