[Wien] Questions about difference electron density map
Ding Peng
ding.peng at monash.edu
Sat May 2 13:11:16 CEST 2020
Dear Prof Peter Blaha and other WIEN2k experts,
Many thanks for your advice. Your explanation is very clear and I can
understand most of them. But I still get some questions to ask:
By following your advices, I've checked the band ranges in output2 and they
are :
--------------------------------Parts of
output2--------------------------------
Bandranges (emin - emax) and occupancy:
band 1 -6.9938079252 -6.9938068925 0.000000D+00
band 2 -6.9938078129 -6.9938067789 0.000000D+00
band 3 -6.9938075730 -6.9938067050 0.000000D+00
band 4 -6.9922185272 -6.9922171063 0.000000D+00
band 5 -6.9922181557 -6.9922169918 0.000000D+00
band 6 -1.8334038234 -1.8299238783 0.000000D+00
band 7 -0.5941215608 -0.5602216598 0.000000D+00
band 8 -0.5816946085 -0.5557101544 0.000000D+00
band 9 -0.5751014423 -0.5522058796 0.000000D+00
band 10 -0.3523559948 -0.2915563417 0.000000D+00
band 11 0.0102820741 0.1817704795 0.100000D+01
band 12 0.0568458849 0.2210156808 0.100000D+01
band 13 0.0595422391 0.2450134176 0.100000D+01
band 14 0.2549168642 0.4253204770 0.100000D+01
band 15 0.2959704288 0.4580082799 0.100000D+01
band 16 0.2959704288 0.5242514698 0.100000D+01
band 17 0.4617620761 0.6404131757 0.100000D+01
band 18 0.5009561953 0.6404131757 0.100000D+01
band 19 0.5254029432 0.6639874358 0.100000D+01
band 20 0.6537470324 0.8122537757 0.797587D+00
band 21 0.7673471494 0.8165161597 0.173604D+00
band 22 0.7673471501 0.8198106031 0.288073D-01
band 23 0.8178909130 0.8291818636 0.132733D-05
band 24 0.8183879986 0.8332577081 0.540254D-06
band 25 0.8199523093 0.8399415204 0.118161D-06
band 26 0.8207016006 0.8472810193 0.126056D-07
band 27 0.8419422638 1.0643898132 0.106408D-11
band 28 0.8705920751 1.0643898132 0.134771D-18
band 29 0.9163369086 1.0782104048 0.548461D-28
band 30 0.9531801987 1.0815012496 0.441451D-36
band 31 0.9743340140 1.0989292747 0.368350D-41
band 32 1.0215704771 1.1835437911 0.656471D-51
band 33 1.0619410941 1.2660369506 0.104602D-59
band 34 1.0710750831 1.3480206869 0.821212D-62
band 35 1.1506050865 1.3510053898 0.581976D-79
band 36 1.2479599705 1.3842653024 0.426690-100
band 37 1.3008264765 1.4541416473 0.475526-112
band 38 1.3299186129 1.5361870335 0.224981-118
band 39 1.3695104772 1.6935789032 0.566326-127
band 40 1.4222530569 1.6935789033 0.582576-138
band 41 1.4222530569 1.7479839170 0.199634-138
band 42 1.4893656739 1.8477650284 0.159998-152
band 43 1.5321159806 1.8542669965 0.277803-162
band 44 1.5321159807 1.8888178555 0.277798-162
band 45 1.7205342860 1.9773592650 0.101492-202
band 46 1.7387893640 1.9830659978 0.110619-206
band 47 1.8578879947 1.9842039715 0.162499-232
band 48 1.9141741359 2.1423257410 0.197786-244
band 49 1.9912888985 2.1504448218 0.164223-261
band 50 2.0213087100 2.2245846366 0.494312-268
band 51 2.0776021129 2.2517009300 0.394027-280
band 52 2.1342747050 2.2915972500 0.147580-292
band 53 2.1884404034 2.2897770771 0.440079-304
band 54 2.2227045813 2.2925611935 0.000000D+00
band 55 2.2354676016 2.2928884066 0.000000D+00
eseper below EF 0.500000000000000
eseper minimum gap 5.000000000000000E-002
qtlsave setting: 1
Energy to separate semicore and valence states: -3.971792594507138E-002
:NOE : NUMBER OF ELECTRONS = 40.000
:FER : F E R M I - ENERGY(FERMI-SM.)= 0.7942672487
wmist 19.9999999977898
FORCE-CALCULATION: T
------------------------------------------------------------------------------------------
Compared to the information in case.scf1, I was thinking the Emin should be
set slightly above the energy band 10, which is from -0.3524 to -0.2916
(please correct me if I'm wrong). Does that mean the Emin of the whole
valence electrons should be set slightly above Emax of energy band 10,
which is -0.2916?
Many thanks,
Ding
On Mon, 27 Apr 2020 at 16:25, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> For a difference density it is of course necessary that you treat the
> same states in the solids and in the atom.
> While in an atom this is fairly simple, because each state is classified
> by n,l,m (or kappa), for the solid we are missing the "n". We know
> easily the "l" (s,p,d,f), but not the principal quantum number n (like
> 4p or 5p).
>
> This can be only be done by comparising with the atom, via the
> "knowledge" what a chemist would call "valence and core" states and via
> the energies of these states.
>
> a) execute: x lstart -sigma
> b) This creates a case.inst_sigma input file, where the "P" indicates
> to you, which atomic densities are plotted.
> c) Look into case.outputst to see their energies (and in particular
> those of lower lying states (semi-core states) which have a "T"
> indicating that they are included in the solid as "valence" and some of
> them must be cut away.
> d) now look at your scf1 file (both the E-parameters as you showed us,
> but also the eigenvalues. Sometimes also the band-ranges in case.output2
> are helpful.:
>
> > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ce
> > :e__0001: OVERALL ENERGY PARAMETER IS 0.5943
> > OVERALL BASIS SET ON ATOM IS LAPW
> > :E2_0001: E( 2)= 0.5943
> > APW+lo
> > :E2_0001: E( 2)= -6.9944 E(BOTTOM)= -7.002 E(TOP)= -6.987
> 1 2 170
> > LOCAL ORBITAL
> > :E0_0001: E( 0)= 0.5943
> > APW+lo
> > :E0_0001: E( 0)= -1.8665 E(BOTTOM)= -2.558 E(TOP)= -1.175
> 4 5 176
> > LOCAL ORBITAL
> > :E1_0001: E( 1)= 0.9943
> > APW+lo
> > :E1_0001: E( 1)= -0.4363 E(BOTTOM)= -1.448 E(TOP)= 0.575
> 3 4 197
> > LOCAL ORBITAL
> > :E3_0001: E( 3)= 0.6959 E(BOTTOM)= 0.466 E(TOP)= 0.925
> 0 1 123
> > APW+lo
>
> There should be Ce-d states around -7 Ry. Compare to the outpust file
> and you should see that these are 4d states (they are a bit lower in the
> atom) and thus "not valence", so they sould be cut away.
> You can do the same for Ce-s (5s) and finally 5p. The latter are at -1.6
> in the atom, but according to your list at -0.4 in the solid.
>
> e) So look again at the eigenvalues of case.output1 or the band ranges
> in output2 and you should find a solution: most likely your emin
> should be around -0.2 or so, i.e. in the "gap" between the real valence
> states (B-sp Ce-4f,5d,6sp) and the semicore states as identified above.
>
> PS: In some cases, the "automatic" procedure with "x lstart -sigma" may
> not work. Take a Ce-oxide, there will be O-2s states at LOWER energy
> than these Ce-5p states and you CANNOT select an EMIN, which "keeps" the
> O-2s but cuts away the Ce-5p. In such cases you have to explicitly
> include / exlude certain states in the atom (eg. edit case.inst_sigma
> and replace the "P" by "N" for the O-2s states, rerun:
> lstart lstart.def (where lstart.def should contain: case.inst_sigma,
> not just case.inst).
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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