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>