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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