<div><br></div><div>I'm trying to do a Ce pseudopotential. </div><div>I followed the steps that Prof Paolo Giannozzi posts in his web (<a href="http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_pseudo.html">http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_pseudo.html</a>),and with the available information about the lanthanum pseudo (<a href="http://www.quantum-espresso.org/pseudo/1.3/html/La.html">http://www.quantum-espresso.org/pseudo/1.3/html/La.html</a>) I construct my inputs(refering to the necessary steps to construct one).</div>
<div>I achieve to do well the step 1 and 2(all electron and logarithmic derivates calculations, respectively),but in the third step (generation of the pseudo) I have some problems that i can't recognize.</div><div><br>
</div><div>I put my .in and .out files:</div><div><br></div><div>////////////////////////////////////////////////////////////////Ce_ps_third-step.in///////////////////////////////////////////////////////////////////////////////////</div>
<div><div>&input !This namelist is always needed</div><div> iswitch = 3, !generation of a pseudopotential</div><div><br></div><div> rlderiv = 2.2, !radius (a.u.) at which "nld" log derivatives are calculated</div>
<div> eminld = -4.0, !in an energy delimited by the ranges eminld and emaxld</div><div> emaxld = 4.0,</div><div> deld = 0.01d0, !a grid with spacing,energy in Ry</div>
<div> nld = 4, !the number of logarithmic derivatives to be calculated:s,p,d and f log derivatives are calculated</div><div><br></div><div> rel = 1, !scalar relativistic calculation</div>
<div> zed = 58.0, !Ce atomic number</div><div> config = '[Xe] 4f1 5d1 6s2 6p0', !Ce ground state electronic configuration</div><div> dft = 'LDA', !Exchange-correlation functional</div>
<div> /</div><div> &inputp</div><div> lloc = 1, !Angular momentum of the local <a href="http://channel.as">channel.as</a> local potential,the 3d state</div><div> pseudotype = 1, !the type of pseudopotential:norm-conserving, single-projector PP.</div>
<div> file_pseudopw = 'Ce.nany.UPF', !The name of the new pseudo.Due to the name is terminated in UPF,the file is written in UPF format.</div><div> zval = 4.0, !the number of valence electrons</div>
<div> /</div><div>4 !list of states to be pseudized,with corresponding pseudization energies and matching radii.In this case, rc=2.5 for s,p,d and f.</div><div>4F 4 3 1.00 0.00000000000 2.20000000000 -2.90227850671</div>
<div>5D 5 2 1.00 0.00000000000 2.20000000000 -0.26002898023</div><div>6S 6 0 2.00 0.00000000000 2.20000000000 -0.29353256964</div><div>6P 6 1 0.00 -0.100000000000 2.00000000000 -0.11873944867</div>
<div><br></div><div><br></div><div>////////////////////////////////////////////////////////////////Ce_ps_third-step.out///////////////////////////////////////////////////////////////////////////////////</div></div><div><div>
<br></div><div><br></div><div>Program LD1 v.4.1.2 starts ...</div><div> Today is 11Jan2010 at 12:34:55</div><div><br></div><div> Parallel version (MPI)</div><div><br></div><div> Number of processors in use: 1</div>
<div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> from read_psconfig : error # 1</div><div> rcut or rcutus is wrong</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br></div><div> stopping ...</div></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>Thanks very much and best regard</div><div><br></div><div>Yanaris Ortega Garcia</div><div>Phd Student</div>
<div>Department of Chemistry-Physics</div><div>University of Seville</div>