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<p class="MsoNormal">Hello All,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I’m trying to calculate the PDOS for my system. I have no problem calculating the wavefunction, NSCF wavefunciton or the total dos (from dos.x). However my setup keeps crashing when I try to run projwfc.x with the following input:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">&PROJWFC<o:p></o:p></p>
<p class="MsoNormal"> prefix = 'wavedir'<o:p></o:p></p>
<p class="MsoNormal"> Emin = -40.00, Emax = 30.00<o:p></o:p></p>
<p class="MsoNormal"> DeltaE = 0.05,<o:p></o:p></p>
<p class="MsoNormal"> fildos = 'dos.dat'<o:p></o:p></p>
<p class="MsoNormal">/<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The output is:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> Program PROJWFC v.5.3.0 (svn rev. 11974) starts on 15Apr2016 at 14:56:45<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> This program is part of the open-source Quantum ESPRESSO suite<o:p></o:p></p>
<p class="MsoNormal"> for quantum simulation of materials; please cite<o:p></o:p></p>
<p class="MsoNormal"> <span lang="IT">"P. Giannozzi et al., J. Phys.:Condens.
</span><span lang="SV">Matter 21 395502 (2009);<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="SV"> URL http://www.quantum-espresso.org",<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="SV"> </span>in publications or presentations arising from this work. More details at<o:p></o:p></p>
<p class="MsoNormal"> http://www.quantum-espresso.org/quote<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> Parallel version (MPI), running on 1 processors<o:p></o:p></p>
<p class="MsoNormal">*** namelist &inputpp no longer valid: please use &projwfc instead<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
<p class="MsoNormal"> Error in routine do_projwfc (19):<o:p></o:p></p>
<p class="MsoNormal"> reading projwfc namelist<o:p></o:p></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> stopping ...<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I’m confused because the name list in the input is infact &projwfc.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Any ideas?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best,<o:p></o:p></p>
<p class="MsoNormal">Chris<o:p></o:p></p>
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