Dear Semen Flicking through the QE pseudopotential page http://www.quantum-espresso.org/pseudopotentials/ among many other, I've found these ones that should suitable for your purpose (but you should always check with the appropriate convergence tests...).
Ultrasoft PPs (suggested cutoffs: ecutwfc=40.0, ecutrho=320.0~400.0) Mo.pbe-spn-rrkjus_psl.0.2.UPF S.pbe-n-rrkjus_psl.0.1.UPF C.pbe-n-rrkjus_psl.0.1.UPF H.pbe-rrkjus_psl.0.1.UPF Cl.pbe-n-rrkjus_psl.0.1.UPF HTH Giuseppe On Friday, February 24, 2017 08:12:20 PM Semen Yesylevskyy wrote: > Dear Giuseppe, > Thank you very much, now it is finally clear for me! > Indeed I used PPs from "official" site. I had no idea that they may not > contain some crucial pieces of information like wavefucntions. > I really don't want to regenerate them at this stage because this work is a > small side project which does not justify going so deep into the field. > Are there any databases of pre-computed PPs with pseudowavefunctions included > for H,C,Cl,S,Mo atoms? > > Sincerely, > Semen > > >ÐÑÑниÑа, 24 ÑевÑÐ°Ð»Ñ 2017, 18:40 +02:00 Ð¾Ñ Giuseppe Mattioli > ><[email protected]>: > > > > > >Dear Semen > >I suppose that you know what a pseudopotential is and how does it work... If > >you don't, I recommend first that you read this guide > >your-path-to Espresso-6.0/atomic/Doc/pseudo-gen.pdf > >and some of the references contained therein. > >Pseudopotentials can be generated by using the ld1.x (aka atomic) code > >embedded in the QE distributuin, but they are more often imported from > >various databases that are NOT part of the distribution, and are in such > >case used "at your own risk", even if there is a diffuse knowledge > >between QE users regarding the generation and usage of several kinds of > >pseudopotential. > > > >In your case, the optimized norm-conserving Vanderbilt's pseudopotentials > >(ONCV PPs) downloaded from this database > >http://www.quantum-simulation.org/potentials/sg15_oncv/ > >do not contain the pseudowavefunctions, so projwfc.x does not find a > >suitable set of atomic orbitals to calculate the atomic projection of > >Kohn-Sham orbitals and the Lowdin partition of valence charge. > > > >If you want to use such PPs you should > > > >a) download and install the Hamann's code > > > >b) re-generate the same PPs by yourself with the input you find in the > >header at the beginning of the PP file > > > >And this was explained by Lorenzo Paulatto in the old thread mentioned in my > >previous mail. > > > >I suppose that it is not exactly easy for a newbie of PP generation, so for > >the time being I can only suggest you to use different > >pseudopotentials, or to try to find whether there is anybody who can do this > >work for you...:-) > >HTH > >Giuseppe > > > >On Friday, February 24, 2017 06:58:34 PM Semen Yesylevskyy wrote: > >> 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 > >> > >> >ÃÂÃÂÃÂýøÃÂð, 24 ÃÂõòÃÂðûà2017, 17:44 > >> >+02:00 þàGiuseppe Mattioli < [email protected] >: > >> > > >> > > >> > > >> >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. > >> >******************************************************** > >> > > >> >à à à Giuseppe Mattioli > >> >à à à CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > >> >à à à v. Salaria Km 29,300 - C.P. 10 > >> >à à à I 00015 - Monterotondo Stazione (RM), Italy > >> >à à à Tel + 39 06 90672342 - Fax +39 06 90672316 > >> >à à à E-mail: < [email protected] > > >> >à à à http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > >> >à à à ResearcherID: F-6308-2012 > >> > > >> >_______________________________________________ > >> >Pw_forum mailing list > >> > > >> > [email protected] > >> > http://pwscf.org/mailman/listinfo/pw_forum > > > >******************************************************** > >- 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: < [email protected] > > >   http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > >   ResearcherID: F-6308-2012 > > > >_______________________________________________ > >Pw_forum mailing list > >[email protected] > >http://pwscf.org/mailman/listinfo/pw_forum ******************************************************** - 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: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
