<div dir="ltr"><div>Dear all,</div><div><br></div><div>I am trying to run pdos for Si based on the dft-1/2 method implemented by Leonardo Matheus Marion Jorge. However, the following warning in the scf run is appeared:</div><div><br></div><div>
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</div><div> Program PWSCF v.6.6 starts on 13Sep2020 at 11:33:39<br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<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/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 1 processors<br><br> MPI processes distributed on 1 nodes<br> Fft bands division: nmany = 1<br> Reading input from <a href="http://scf_si.in">scf_si.in</a><br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> WARNING: atomic wfc # 1 for atom typeSi has zero norm<br> WARNING: atomic wfc # 2 for atom typeSi has zero norm<br> WARNING: atomic wfc # 3 for atom typeSi has zero norm<br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a serial algorithm will be used</div><div>.</div><div>.</div><div>.<br></div><div>==================================<br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>Therefore pdos could not be computed:</div><div><br></div><div><br></div><div><br></div><div><br></div><div>
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</div><div> Program PROJWFC v.6.6 starts on 13Sep2020 at 11:33:50<br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<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/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 1 processors<br><br> MPI processes distributed on 1 nodes<br> Fft bands division: nmany = 1<br><br> Reading xml data from directory:<br><br> tmp/silicon.save/<br> WARNING: atomic wfc # 1 for atom typeSi has zero norm<br> WARNING: atomic wfc # 2 for atom typeSi has zero norm<br> WARNING: atomic wfc # 3 for atom typeSi has zero norm<br><br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation= PBE<br> ( 1 4 3 4 0 0 0)<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br><br><br> G-vector sticks info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Sum 721 721 211 12627 12627 1989<br><br><br> Gaussian broadening (read from input): ngauss,degauss= 1 0.010000<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine projwave (1):<br> Cannot project on zero atomic wavefunctions!<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...</div><div>
================================== <br></div><div><br></div><div>Is it a limitation in the DFT-1/2 method?</div><div><br></div><div>
Best regards,</div><div><br></div><div>Mohammad</div><div><br></div><div>
<font color="#888888"><font color="#888888"><font color="#888888">Department of Materials Science and Engineering, School of Engineering, Shiraz University
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