[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
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.
********************************************************
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>
http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
ResearcherID: F-6308-2012
More information about the users
mailing list