<HTML><BODY>Dear Giuseppe,<br>Thank you for quick reply, but I hardly understand the terms and local moonspeak because I'm using Quantum Espresso for few days only. <br>I understand that some information for projwfc is missed but the topic you mentioned does not give me any clue of what should I do with my input to have it.<br>Could you please point me to some step-by-step instruction of what should I do to get correct Lowdin charges? I googled for this extensively and the only thing which I've found is the following:<br>1) do optimization with pw.x<br>2) do scf with pw.x<br>3) run projwfc.x<br><br>That is what I did without success...<br><br>Sincerely,<br>Dr. Semen Yesylevskyy<br><br>Department of Physics of Biological Systems<br>Institute of Physics of NAS of Ukraine<br><br><br><blockquote style="border-left:1px solid #0857A6; margin:10px; padding:0 0 0 10px;">
Пятница, 24 февраля 2017, 17:44 +02:00 от Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it>:<br>
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Dear Colleague (please sign always the posts with name and affiliation)<br>
<br>
ONCV PPs do not contain pseudowavefunctions, if you do not say to the Hamann's code to include them.<br>
Look for this old thread in the QE forum<br>
<br>
[Pw_forum] rebuilding ONCV PPs with PP PSWFC for projwfc<br>
<br>
That should contain all you need to rebuild a PP with wfcs and to obtain Lowdin charges with projwfc.x <br>
<br>
HTH<br>
Giuseppe<br>
<br>
<br>
On Friday, February 24, 2017 06:30:47 PM Semen Yesylevskyy wrote:<br>
> Dear All,<br>
> I'm new to QE so please forgive if I'm missing something very obvious. I'm trying to study the charge transfer between organic molecules and MoS2<br>
> monolayer. I optimized the system, did an scf and then tried to get Lowdin charges with projwcf. However, all charges are almost zero which is not<br>
> what I can expect:<br>
> <br>
> Lowdin Charges:<br>
> <br>
> Atom # 1: total charge = 0.0000, s = 0.0000,<br>
> Atom # 1: total charge = 0.0000, p = 0.0000, pz= 0.0000, px= 0.0000, py= 0.0000,<br>
> Atom # 2: total charge = 0.0001, s = 0.0000,<br>
> Atom # 2: total charge = 0.0001, p = 0.0001, pz= 0.0000, px= 0.0000, py= 0.0000,<br>
> Atom # 3: total charge = 0.0001, s = 0.0000,<br>
> Atom # 3: total charge = 0.0001, p = 0.0001, pz= 0.0000, px= 0.0000, py= 0.0000,<br>
> Atom # 4: total charge = 0.0000, s = 0.0000,<br>
> Atom # 4: total charge = 0.0000, p = 0.0000, pz= 0.0000, px= 0.0000, py= 0.0000,<br>
> Atom # 5: total charge = 0.0001, s = 0.0000,<br>
> Atom # 5: total charge = 0.0001, p = 0.0001, pz= 0.0000, px= 0.0000, py= 0.0000,<br>
> Atom # 6: total charge = 0.0001, s = 0.0000,<br>
> ....<br>
> <br>
> Could you please give me some advice of what I'm doing wrong?<br>
> <br>
> --------------------------------<br>
> The projwcf input:<br>
> <br>
> &PROJWFC<br>
> prefix = './3cell-cb_scf' ,<br>
> outdir = '.' ,<br>
> ngauss = 0.1 ,<br>
> DeltaE = 0.01 ,<br>
> /<br>
> <br>
> --------------------------------<br>
> The scf input:<br>
> <br>
> &CONTROL<br>
> calculation = 'scf' ,<br>
> restart_mode = 'from_scratch' ,<br>
> outdir = '.' ,<br>
> wfcdir = './tmp' ,<br>
> pseudo_dir = '.' ,<br>
> prefix = '3cell-cb_scf' ,<br>
> nstep = 1000 ,<br>
> tstress = .false. ,<br>
> /<br>
> &SYSTEM<br>
> ibrav = 4 ,<br>
> A = 9.495 ,<br>
> B = 9.495 ,<br>
> C = 100.0 ,<br>
> cosAB = 0.5 ,<br>
> cosAC = 0 ,<br>
> cosBC = 0 ,<br>
> nat = 39,<br>
> ntyp = 5,<br>
> ecutwfc = 35 ,<br>
> ecutrho = 140 ,<br>
> nosym = .true. ,<br>
> tot_charge = 0.000000 ,<br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep = 200 ,<br>
> scf_must_converge = .false. ,<br>
> diagonalization='cg' ,<br>
> /<br>
> &IONS<br>
> ion_dynamics = 'bfgs' ,<br>
> /<br>
> ATOMIC_SPECIES<br>
> Mo 95.96 Mo_ONCV_PBE-1.0.upf<br>
> S 32.06 S_pbe_v1.2.uspp.F.UPF<br>
> C 12.011 C_pbe_v1.2.uspp.F.UPF<br>
> H 1.008 H.pbe-rrkjus_psl.0.1.UPF<br>
> Cl 35.45 cl_pbe_v1.4.uspp.F.UPF<br>
> ATOMIC_POSITIONS angstrom<br>
> Mo 1.392123361 1.675146760 5.927158394<br>
> S 1.409356288 3.492127081 4.353797199<br>
> S 1.409009361 3.492914431 7.500696022<br>
> Mo 2.974783806 4.416004278 5.927352435<br>
> S 2.991861295 6.232688291 4.353114990<br>
> S 2.991733615 6.233889787 7.500216780<br>
> Mo 4.557309411 7.156655993 5.926482117<br>
> S 4.574550104 <span class="js-phone-number">8.974187415</span> 4.353268832<br>
> S 4.573865790 <span class="js-phone-number">8.974308816</span> 7.499997172<br>
> Mo 4.556900653 1.675497042 5.926861427<br>
> S 4.573955171 3.492114510 4.352949498<br>
> S 4.574377417 3.492858021 7.500504130<br>
> Mo 6.139333906 4.416035304 5.926363713<br>
> S 6.156932316 6.232998289 4.352535948<br>
> S 6.156651090 6.233324282 7.500124138<br>
> Mo 7.721896396 7.156797182 5.926687354<br>
> S 7.739160210 <span class="js-phone-number">8.974228888</span> 4.353457824<br>
> S 7.739048493 <span class="js-phone-number">8.974459743</span> 7.500654977<br>
> Mo 7.722031044 1.675217921 5.926454615<br>
> S 7.739331052 3.492171149 4.352920557<br>
> S 7.738377057 3.492639347 7.499947690<br>
> Mo 9.304280720 4.416123626 5.927097215<br>
> S 9.321652087 6.232837357 4.353059451<br>
> S 9.321594176 6.234116854 7.500174405<br>
> Mo 10.887047440 7.156845127 5.926347019<br>
> S 10.903965611 <span class="js-phone-number">8.974283787</span> 4.353226240<br>
> S 10.903829602 <span class="js-phone-number">8.974680010</span> 7.500128022<br>
> C 5.700416780 4.960942076 11.705590151<br>
> C 5.786661978 6.354516349 11.705273773<br>
> C 7.046391983 6.956535202 11.705217371<br>
> C <span class="js-phone-number">8.203237318</span> 6.173116561 11.705190411<br>
> C <span class="js-phone-number">8.099168585</span> 4.780492709 11.705023203<br>
> C 6.846678887 4.164104064 11.704869934<br>
> Cl 4.129012811 4.204270654 11.705957792<br>
> H 4.877613854 6.955359406 11.704377918<br>
> H 7.118320846 <span class="js-phone-number">8.046628444</span> 11.704165169<br>
> H 9.184749419 6.647034640 11.704328004<br>
> H <span class="js-phone-number">8.998646725</span> 4.161998637 11.704137157<br>
> H 6.757143341 3.077849963 11.704290956<br>
> K_POINTS automatic<br>
> 1 1 1 1 1 1<br>
<br>
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