Dear Giuseppe, Thank you for quick reply, but I hardly understand the terms and local moonspeak because I'm using Quantum Espresso for few days only. I understand that some information for projwfc is missed but the topic you mentioned does not give me any clue of what should I do with my input to have it. Could you please point me to some step-by-step instruction of what should I do to get correct Lowdin charges? I googled for this extensively and the only thing which I've found is the following: 1) do optimization with pw.x 2) do scf with pw.x 3) run projwfc.x
That is what I did without success... Sincerely, Dr. Semen Yesylevskyy Department of Physics of Biological Systems Institute of Physics of NAS of Ukraine >Пятница, 24 февраля 2017, 17:44 +02:00 от Giuseppe Mattioli ><giuseppe.matti...@ism.cnr.it>: > > > >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.matti...@ism.cnr.it > > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > >_______________________________________________ >Pw_forum mailing list >Pw_forum@pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum
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