[Pw_forum] All Lowdin charges are zero

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Fri Feb 24 16:44:35 CET 2017



Dear Colleague (please sign always the posts with name and affiliation)

ONCV PPs do not contain pseudowavefunctions, if you do not say to the Hamann's code to include them.
Look for this old thread in the QE forum

[Pw_forum] rebuilding ONCV PPs with PP PSWFC for projwfc

That should contain all you need to rebuild a PP with wfcs and to obtain Lowdin charges with projwfc.x 

HTH
Giuseppe


On Friday, February 24, 2017 06:30:47 PM Semen Yesylevskyy wrote:
> 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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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM), Italy    
   Tel + 39 06 90672342 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
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   ResearcherID: F-6308-2012




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