[Pw_forum] All Lowdin charges are zero

[Semen Yesylevskyy]

Dear All,
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:

Lowdin Charges:
     
     Atom #   1: total charge =   0.0000, s =  0.0000,
     Atom #   1: total charge =   0.0000, p =  0.0000, pz=  0.0000, px=  0.0000, py=  0.0000,
     Atom #   2: total charge =   0.0001, s =  0.0000,
     Atom #   2: total charge =   0.0001, p =  0.0001, pz=  0.0000, px=  0.0000, py=  0.0000,
     Atom #   3: total charge =   0.0001, s =  0.0000,
     Atom #   3: total charge =   0.0001, p =  0.0001, pz=  0.0000, px=  0.0000, py=  0.0000,
     Atom #   4: total charge =   0.0000, s =  0.0000,
     Atom #   4: total charge =   0.0000, p =  0.0000, pz=  0.0000, px=  0.0000, py=  0.0000,
     Atom #   5: total charge =   0.0001, s =  0.0000,
     Atom #   5: total charge =   0.0001, p =  0.0001, pz=  0.0000, px=  0.0000, py=  0.0000,
     Atom #   6: total charge =   0.0001, s =  0.0000,
....

Could you please give me some advice of what I'm doing wrong? 

--------------------------------
The projwcf input:

 &PROJWFC
                      prefix = './3cell-cb_scf' ,
                      outdir = '.' ,
                      ngauss = 0.1 ,
                      DeltaE = 0.01 ,
 /

--------------------------------
The scf input:

 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '.' ,
                      wfcdir = './tmp' ,
                  pseudo_dir = '.' ,
                      prefix = '3cell-cb_scf' ,
                       nstep = 1000 ,
                     tstress = .false. ,
 /
 &SYSTEM
                       ibrav = 4 ,
                           A = 9.495 ,
                           B = 9.495 ,
                           C = 100.0 ,
                       cosAB = 0.5 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 39,
                        ntyp = 5,
                     ecutwfc = 35 ,
                     ecutrho = 140 ,
                       nosym = .true. ,
                  tot_charge = 0.000000 ,
 /
 &ELECTRONS
            electron_maxstep = 200 ,
            scf_must_converge = .false. ,
            diagonalization='cg' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
   Mo   95.96   Mo_ONCV_PBE-1.0.upf 
    S   32.06   S_pbe_v1.2.uspp.F.UPF 
    C   12.011  C_pbe_v1.2.uspp.F.UPF
    H   1.008   H.pbe-rrkjus_psl.0.1.UPF
   Cl   35.45   cl_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS angstrom 
Mo       1.392123361   1.675146760   5.927158394
S        1.409356288   3.492127081   4.353797199
S        1.409009361   3.492914431   7.500696022
Mo       2.974783806   4.416004278   5.927352435
S        2.991861295   6.232688291   4.353114990
S        2.991733615   6.233889787   7.500216780
Mo       4.557309411   7.156655993   5.926482117
S        4.574550104   8.974187415   4.353268832
S        4.573865790   8.974308816   7.499997172
Mo       4.556900653   1.675497042   5.926861427
S        4.573955171   3.492114510   4.352949498
S        4.574377417   3.492858021   7.500504130
Mo       6.139333906   4.416035304   5.926363713
S        6.156932316   6.232998289   4.352535948
S        6.156651090   6.233324282   7.500124138
Mo       7.721896396   7.156797182   5.926687354
S        7.739160210   8.974228888   4.353457824
S        7.739048493   8.974459743   7.500654977
Mo       7.722031044   1.675217921   5.926454615
S        7.739331052   3.492171149   4.352920557
S        7.738377057   3.492639347   7.499947690
Mo       9.304280720   4.416123626   5.927097215
S        9.321652087   6.232837357   4.353059451
S        9.321594176   6.234116854   7.500174405
Mo      10.887047440   7.156845127   5.926347019
S       10.903965611   8.974283787   4.353226240
S       10.903829602   8.974680010   7.500128022
C        5.700416780   4.960942076  11.705590151
C        5.786661978   6.354516349  11.705273773
C        7.046391983   6.956535202  11.705217371
C        8.203237318   6.173116561  11.705190411
C        8.099168585   4.780492709  11.705023203
C        6.846678887   4.164104064  11.704869934
Cl       4.129012811   4.204270654  11.705957792
H        4.877613854   6.955359406  11.704377918
H        7.118320846   8.046628444  11.704165169
H        9.184749419   6.647034640  11.704328004
H        8.998646725   4.161998637  11.704137157
H        6.757143341   3.077849963  11.704290956
K_POINTS automatic 
  1 1 1   1 1 1 



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