<div dir="ltr"><div>
Dear
Giuseppe,</div><div><br></div><div>A pseudopotential from PSlibrary is applied:</div><div><br></div><div>=============================</div><div>&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>/</div><div>
============================= <br></div><div>SCF input:</div><div><br></div><div>
=============================
</div><div> &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 <br></div><div>
============================= <br></div><div>To the best of my knowledge
ONCVPS could not be run using ld1.x, because of its format.</div><div><br></div><div><br></div><div>With best regards,</div><div><br></div><div>Mohammad</div><div><br></div><div>ShirazU<br>
</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">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:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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" rel="noreferrer" 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" rel="noreferrer" 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" rel="noreferrer" 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" rel="noreferrer" 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" rel="noreferrer" 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" rel="noreferrer" 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>
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</blockquote></div>