<div dir="ltr">Hi <div><br></div><div>I want to extract the wavefunctions using pw.x -pw2casino. I use PBE+SOC as implemented in PWSCF v.5.4.0 and also PWSCF v.6.1 code to collect the wavefunctions.</div><div>However I get the error message after the convergence using both versions.</div><div><br></div><div><div>!    total energy              =    -483.74343066 Ry</div><div>     Harris-Foulkes estimate   =    -483.74343068 Ry</div><div>     estimated scf accuracy    <       0.00000015 Ry</div><div><br></div><div>     total all-electron energy =     -9683.110071 Ry</div><div><br></div><div>     The total energy is the sum of the following terms:</div><div><br></div><div>     one-electron contribution =    -996.39203589 Ry</div><div>     hartree contribution      =     501.72766193 Ry</div><div>     xc contribution           =     -42.70749299 Ry</div><div>     ewald contribution        =     347.74778137 Ry</div><div>     one-center paw contrib.   =    -294.11934395 Ry</div><div>     smearing contrib. (-TS)   =      -0.00000113 Ry</div><div><br></div><div>     convergence has been achieved in   8 iterations</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     Error in routine pw2casino (2):</div><div>     noncollinear/spinorbit magnetism not (yet) implemented</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>     stopping ...</div></div><div><br></div><div><div>  Can somebody help me </div></div><div><br></div><div>Thanks</div><div><br></div><div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr">Naseem Ud Din<br>Graduate Candidate<br>University of Central Florida<br>Orlando USA<br>Cell # +1-407-683-3016</div></div></div></div></div>
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