[Pw_forum] All Lowdin charges are zero
Semen Yesylevskyy
yesint at mail.ru
Fri Feb 24 16:58:34 CET 2017
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.mattioli at 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
>
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> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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> I 00015 - Monterotondo Stazione (RM), Italy
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>
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