I corrected my input,but even i have some problems<div>I want to generate a norm-conserving Ce pseudo with 12 valence electrons.</div><div>My in input files is:</div><div><br></div><div><br></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',           !Ce ground state electronic configuration</div><div>        dft     =  'LDA',                        !Exchange-correlation functional</div>

<div>        prefix  =  'test2'</div><div> /</div><div> &inputp</div><div>        lloc    =  0,                            !Angular momentum of the local channel.</div><div>     pseudotype =  2,                            !the type of pseudopotential:multiple-projector PP in separable form</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 =12.0,                           !the number of valence electrons</div>

<div> /</div><div>5      !list of states to be pseudized,with corresponding pseudization energies and matching radii.</div><div>4F  4  3  1.00   0.00000000000      2.20000000000     2.20000000000</div><div>5S  1  0  2.00   0.00000000000      2.20000000000     2.20000000000</div>

<div>5D  3  2  1.00   0.00000000000      2.20000000000     2.20000000000</div><div>5P  2  1  6.00   0.00000000000      2.00000000000     2.00000000000</div><div>6S  1  0  2.00   0.00000000000      2.20000000000     2.20000000000</div>

<div><br></div><div>The problem in the output file is:</div><div><br></div><div><div>  ------------------------ End of All-electron run ------------------------</div><div><br></div><div>     Computing logarithmic derivative in   2.18874</div>

<div><br></div><div>       WARNING! Expected number of nodes:   0=     4-  3-  1, number of nodes found:  1.</div><div>       Setting wfc to zero for this iteration.</div><div>       (This warning will only be printed once per wavefunction)</div>

<div><br></div><div><br></div><div>       WARNING! Expected number of nodes:   0=     2-  1-  1, number of nodes found:  1.</div><div>       Setting wfc to zero for this iteration.</div><div>       (This warning will only be printed once per wavefunction)</div>

<div><br></div><div><br></div><div>       WARNING! Expected number of nodes:   0=     3-  2-  1, number of nodes found:  1.</div><div>       Setting wfc to zero for this iteration.</div><div>       (This warning will only be printed once per wavefunction)</div>

<div><br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     from run_pseudo : error #         1</div><div>     Errors in PS-KS equation</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>

<div><br></div><div>     stopping ...</div><div><br></div><div><br></div><div>Which is the problem?</div><div><br></div><div>Thanks very much</div></div><br><div class="gmail_quote"><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; "><div>

Yanaris Ortega Garcia</div><div>Phd Student</div><div>Department of Chemistry-Physics</div><div>University of Seville</div></span></div></div>