<HTML><BODY>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 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 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 8.974187415 4.353268832<br>S 4.573865790 8.974308816 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 8.974228888 4.353457824<br>S 7.739048493 8.974459743 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 8.974283787 4.353226240<br>S 10.903829602 8.974680010 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 8.203237318 6.173116561 11.705190411<br>C 8.099168585 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 8.046628444 11.704165169<br>H 9.184749419 6.647034640 11.704328004<br>H 8.998646725 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><br><br></BODY></HTML>