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--></style></head><body lang=EN-US link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Hello <o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'>Try to copy the PP_PSWFC from the original file </span></span>'Si.pbe-nl-rrkjus_psl.1.0.0.UPF' replacing the all 0s one contained in Si.PBE.0.25.UPF. </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Other thing you can do is to replace the pseudo file name in data-file-schema.xml before running projwfc.x. </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Hope it helps</p><p class=MsoNormal>Greetings – Pietro <span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p></o:p></span></span></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><p class=MsoNormal>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:mohammad.moaddeli@gmail.com">Mohammad Moaddeli</a><br><b>Sent: </b>Sunday, September 13, 2020 2:25 PM<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>Re: [QE-users] DFT-1/2 method</p></div><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p><div><div><p class=MsoNormal>Dear Giuseppe,</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>A pseudopotential from PSlibrary is applied:</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>=============================</p></div><div><p class=MsoNormal>&input<br> title='Si',<br> zed=14.0,<br> config='[Ne] 3s2 3p2 3d-1',<br> iswitch=4<br> dft='PBE'<br> rel = 1,<br>/<br>&test<br> file_pseudo='Si.pbe-nl-rrkjus_psl.1.0.0.UPF',<br> file_pseudopw='Si.PBE.0.25.UPF',<br> configts(1)='3s2 3p2 3d-1',<br> configts(2)='3s2 3p1.75 3d-1',<br> rcutv=1.0<br>/</p></div><div><p class=MsoNormal>============================= </p></div><div><p class=MsoNormal>SCF input:</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>============================= </p></div><div><p class=MsoNormal> &control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='silicon',<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = './',<br> outdir='tmp'<br>! disk_io = 'none'<br> /<br> &system<br> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,<br> ecutwfc =50.0,<br> /<br> &electrons<br> diagonalization='david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br> /<br>ATOMIC_SPECIES<br> Si 28.086 Si.PBE.0.25.UPF<br>ATOMIC_POSITIONS alat<br> Si 0.00 0.00 0.00<br> Si 0.25 0.25 0.25<br>K_POINTS<br> 10<br> 0.1250000 0.1250000 0.1250000 1.00<br> 0.1250000 0.1250000 0.3750000 3.00<br> 0.1250000 0.1250000 0.6250000 3.00<br> 0.1250000 0.1250000 0.8750000 3.00<br> 0.1250000 0.3750000 0.3750000 3.00<br> 0.1250000 0.3750000 0.6250000 6.00<br> 0.1250000 0.3750000 0.8750000 6.00<br> 0.1250000 0.6250000 0.6250000 3.00<br> 0.3750000 0.3750000 0.3750000 1.00<br> 0.3750000 0.3750000 0.6250000 3.00 </p></div><div><p class=MsoNormal>============================= </p></div><div><p class=MsoNormal>To the best of my knowledge ONCVPS could not be run using ld1.x, because of its format.</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>With best regards,</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Mohammad</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>ShirazU</p></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Sun, Sep 13, 2020 at 2:59 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:</p></div></div><p class=MsoNormal style='margin-left:4.8pt'><br>Dear Mohammad<br>You are likely using a pseudopotential which does not include atomic <br>pseudo-wavefunctions in the UPF file; maybe, as often reported, one of <br>the ONCVPS contained in the sg15 database. Thus projwfc.x cannot find <br>atomic wavefunctions suitable for performing projections of Kohn-Sham <br>orbitals onto.<br><br>You should look for PSP files containing the pseudowavefunctions, and <br>if you are actually looking for ONCVPS files containing them, you <br>should find what you need here:<br><br><a href="https://github.com/pipidog/ONCVPSP/tree/master/sg15" target="_blank">https://github.com/pipidog/ONCVPSP/tree/master/sg15</a><br><br>HTH<br>Giuseppe<br><br>Quoting Mohammad Moaddeli <<a href="mailto:mohammad.moaddeli@gmail.com" target="_blank">mohammad.moaddeli@gmail.com</a>>:<br><br>> Dear all,<br>><br>> I am trying to run pdos for Si based on the dft-1/2 method implemented by<br>> Leonardo Matheus Marion Jorge. However, the following warning in the scf<br>> run is appeared:<br>><br>> ==================================<br>> 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" target="_blank">http://www.quantum-espresso.org</a>",<br>> in publications or presentations arising from this work. More details<br>> at<br>> <a href="http://www.quantum-espresso.org/quote" target="_blank">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" target="_blank">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<br>> problem:<br>> a serial algorithm will be used<br>> .<br>> .<br>> .<br>> ==================================<br>><br>><br>><br>><br>> Therefore pdos could not be computed:<br>><br>><br>><br>><br>> ==================================<br>> 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" target="_blank">http://www.quantum-espresso.org</a>",<br>> in publications or presentations arising from this work. More details<br>> at<br>> <a href="http://www.quantum-espresso.org/quote" target="_blank">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>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> Error in routine projwave (1):<br>> Cannot project on zero atomic wavefunctions!<br>> <br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>><br>> stopping ...<br>> ==================================<br>><br>> Is it a limitation in the DFT-1/2 method?<br>><br>> Best regards,<br>><br>> Mohammad<br>><br>> Department of Materials Science and Engineering, School of Engineering,<br>> Shiraz University<br><br><br><br>GIUSEPPE MATTIOLI<br>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>Via Salaria Km 29,300 - C.P. 10<br>I-00015 - Monterotondo Scalo (RM)<br>Mob (*preferred*) +39 373 7305625<br>Tel + 39 06 90672342 - Fax +39 06 90672316<br>E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br><br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p><p class=MsoNormal><span class=DefaultFontHxMailStyle><span style='font-size:12.0pt'><o:p> </o:p></span></span></p></div></body></html>