<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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