<div dir='auto'>Hi<div dir="auto">Before or after does not make difference that info is used only for doing the projections. </div><div dir="auto">The pseudo names are written in two places. The one read by the program is the second. Have you changed that one?</div><div dir="auto">Regards </div><div dir="auto">Pietro</div></div><div class="gmail_extra"><br><div class="gmail_quote">Il 14 set 2020 10:24 PM, Mohammad Moaddeli <mohammad.moaddeli@gmail.com> ha scritto:<br type="attribution" /><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear
Pietro,</div><div><br /></div><div>Thank you for technical advice.<br /></div><div>Should I copy the non-zero
<span style="font-size:12pt">PP_PSWFC</span> from the original file before running SCF?</div><div><br /></div><div>Replacing the pseudo file name in
data-file-schema.xml before running projwfc.x results in:</div><div><br /></div><div>%%%%%<br /></div><div>Error in routine projwave (1):<br /> Cannot project on zero atomic wavefunctions!</div><div>%%%%%</div><div><br /></div><div>Best,</div><div><br /></div><div>Mohammad<br /></div></div><br /><div class="elided-text"><div dir="ltr">On Sun, Sep 13, 2020 at 7:23 PM Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> wrote:<br /></div><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb( 204 , 204 , 204 );padding-left:1ex"><div><div><p><span style="font-size:12pt"><u></u> <u></u></span></p><p><span style="font-size:12pt">Hello <u></u><u></u></span></p><p><span style="font-size:12pt"><u></u> <u></u></span></p><p><span style="font-size:12pt">Try to copy the PP_PSWFC from the original file </span>'Si.pbe-nl-rrkjus_psl.1.0.0.UPF' replacing the all 0s one contained in Si.PBE.0.25.UPF. </p><p><u></u> <u></u></p><p>Other thing you can do is to replace the pseudo file name in data-file-schema.xml before running projwfc.x. </p><p><u></u> <u></u></p><p>Hope it helps</p><p>Greetings – Pietro <span style="font-size:12pt"><u></u><u></u></span></p><p><span style="font-size:12pt"><u></u> <u></u></span></p><p>Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">Mail</a> for Windows 10</p><p><span style="font-size:12pt"><u></u> <u></u></span></p><div style="border-color:rgb( 225 , 225 , 225 );border-style:solid none none;border-width:1pt medium medium;padding:3pt 0in 0in"><p style="border:medium 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><span style="font-size:12pt"><u></u> <u></u></span></p><div><div><p>Dear Giuseppe,</p></div><div><p><u></u> <u></u></p></div><div><p>A pseudopotential from PSlibrary is applied:</p></div><div><p><u></u> <u></u></p></div><div><p>=============================</p></div><div><p>&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>============================= </p></div><div><p>SCF input:</p></div><div><p><u></u> <u></u></p></div><div><p>============================= </p></div><div><p> &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>============================= </p></div><div><p>To the best of my knowledge ONCVPS could not be run using ld1.x, because of its format.</p></div><div><p><u></u> <u></u></p></div><div><p><u></u> <u></u></p></div><div><p>With best regards,</p></div><div><p><u></u> <u></u></p></div><div><p>Mohammad</p></div><div><p><u></u> <u></u></p></div><div><p>ShirazU</p></div></div><p><u></u> <u></u></p><div><div><p>On Sun, Sep 13, 2020 at 2:59 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:</p></div></div><p 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">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">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">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">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<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">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">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">giuseppe.mattioli@ism.cnr.it</a>><br /><br />_______________________________________________<br />Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)<br />users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br /><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p><p><span style="font-size:12pt"><u></u> <u></u></span></p></div></div>_______________________________________________<br />
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