[Wien] Determine EMIN for valence charge density
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Nov 18 08:24:37 CET 2008
You need to understand some basic quantum chemistry:
I'll illustrate it for Gd (but you must do the same for Pt and Si):
According to your outpputst file Gd has states above -6 Ry (this was your
selection for the valence states):
5s (-3.5 Ry)
5p+p* ( around -2.0 Ry)
4f
5d all of them higher than -1.0 Ry
6s
"Basic chamistry" (or maybe some info in a periodic table of the elements)
tells you that the "real" valence states are the 4f,5d,6s states, while
5s and 5p are what we usually call "semicore" states. These states are included
in the calculations, but we don't want them when we plot a "valence" density.
So we have to "identify" them and for that purpose you may look into case.scf1(up/dn)
Under the labels:
:E0_0001
:E1_0001
you find energy parameters for s and p states of the first atom (Gd)
at abbout -3.2 and -1.4 Ry and an inspection of the eigenvalue lists a few lines below
gives in fact eigenvalues in that range (you can even "count" the number of eigenvalues,
there must be as many eigenvalues around -3.2 Ry as Gd atoms in your unit cell and
3 times as much for the 5p states around -1.4 Ry)
So now you do the same for Pt semicore states and for Si (there's no semicore) and
then you know what a good EMIN value is: Any value between -1.4 and -0.5, so lets take
the middle, i.e. -1.0 Ry.
>
> Hi dear Wien2K users
> I am studing "Gd2PdSi3" intermetallic compound and trying to plot
> "Electron Density" for it.
> However i don't know how to edit "case.scf Up" and how to choose Emin.It
> must be noticed that i selected -6Ry for energy to separate core &
> valence state in "initialize" stage.
>
> Can you help me?
>
> "case.scf up" , "case.outputst" files are as following:
>
> --------------------------------------------------------------------------------"case.outputst"---------------------------------------------------------------
>
> Gd 2 RHFS
>
>
>
> OCCUPANCY ENERGY(RYD) (R4)
> (R2) (R) (R-1) (R-3)
>
>
>
> 1S 1.000 -3.6751978E+03 1.1435793E-06
> 6.5565090E-04 2.1919826E-02 7.1616065E+01
>
> 1S 1.000 -3.6751978E+03 1.1435788E-06
> 6.5565084E-04 2.1919825E-02 7.1616065E+01
>
> 2S 1.000 -6.0652836E+02 1.8125692E-04
> 1.0228107E-02 9.2806832E-02 1.7085084E+01
>
> 2S 1.000 -6.0651855E+02 1.8122511E-04
> 1.0227471E-02 9.2804360E-02 1.7085494E+01
>
> 2P* 1.000 -5.7611842E+02 1.1204724E-04
> 7.4224660E-03 7.7486224E-02 1.7068205E+01
>
> 2P* 1.000 -5.7611245E+02 1.1202733E-04 7.4220212E-03
> 7.7484335E-02 1.7068479E+01
>
> 2P 2.000 -5.2503325E+02 1.4712000E-04
> 8.6568261E-03 8.4325839E-02 1.5082365E+01 9.8957473E+03
>
> 2P 2.000 -5.2502542E+02 1.4708630E-04
> 8.6561511E-03 8.4323154E-02 1.5082681E+01 9.8961557E+03
>
> 3S 1.000 -1.3444060E+02 7.0690474E-03
> 6.8354634E-02 2.4434186E-01 6.2206312E+00
>
> 3S 1.000 -1.3424016E+02 7.0442560E-03
> 6.8242350E-02 2.4414406E-01 6.2268848E+00
>
> 3P* 1.000 -1.2123079E+02 6.4229376E-03
> 6.3645092E-02 2.3391073E-01 6.1392432E+00
>
> 3P* 1.000 -1.2104845E+02 6.3966133E-03
> 6.3524064E-02 2.3369284E-01 6.1455096E+00
>
> 3P 2.000 -1.1076760E+02 7.8760453E-03
> 7.0745767E-02 2.4700216E-01 5.6355474E+00 2.0937628E+03
>
> 3P 2.000 -1.1056148E+02 7.8416638E-03
> 7.0599731E-02 2.4675004E-01 5.6418209E+00 2.0987827E+03
>
> 3D* 2.000 -8.7872305E+01 5.7024277E-03 5.6466469E-02
> 2.1897963E-01 5.5163238E+00 3.5205787E+02
>
> 3D* 2.000 -8.7719828E+01 5.6664932E-03
> 5.6306698E-02 2.1869301E-01 5.5221987E+00 3.5292484E+02
>
> 3D 3.000 -8.5591022E+01 6.0742046E-03
> 5.8449912E-02 2.2305501E-01 5.3911345E+00 3.1294943E+02
>
> 3D 3.000 -8.5432266E+01 6.0351999E-03
> 5.8280616E-02 2.2275547E-01 5.3970470E+00 3.1374243E+02
>
> 4S 1.000 -2.7166121E+01 1.7397920E-01
> 3.4569333E-01 5.5316967E-01 2.6064819E+00
>
> 4S 1.000 -2.6723501E+01 1.7426477E-01
> 3.4583001E-01 5.5325352E-01 2.6055025E+00
>
> 4P* 1.000 -2.2028745E+01 1.9778136E-01
> 3.6347043E-01 5.6493384E-01 2.5011961E+00
>
> 4P* 1.000 -2.1588118E+01 1.9836401E-01
> 3.6376342E-01 5.6511265E-01 2.4999009E+00
>
> 4P 2.000 -1.9684071E+01 2.4253311E-01
> 4.0253163E-01 5.9473287E-01 2.3284582E+00 4.6983355E+02
>
> 4P 2.000 -1.9247562E+01 2.4360458E-01
> 4.0308894E-01 5.9507946E-01 2.3265766E+00 4.6884521E+02
>
> 4D* 2.000 -1.1206200E+01 3.4564919E-01
> 4.6093825E-01 6.3015780E-01 2.1116706E+00 6.7098955E+01
>
> 4D* 2.000 -1.0775814E+01 3.5033304E-01
> 4.6301469E-01 6.3133635E-01 2.1079812E+00 6.6829524E+01
>
> 4D 3.000 -1.0782118E+01 3.6912512E-01
> 4.7625777E-01 6.4064270E-01 2.0691170E+00 5.8806769E+01
>
> 4D 3.000 -1.0353575E+01 3.7458400E-01
> 4.7863466E-01 6.4198075E-01 2.0650881E+00 5.8540201E+01
>
> 5S 1.000 -3.7341115E+00 5.8240825E+00
> 1.9803224E+00 1.3264184E+00 1.0092344E+00
>
> 5S 1.000 -3.4960881E+00 6.2068049E+00
> 2.0386687E+00 1.3453130E+00 9.9220189E-01
>
> 5P* 1.000 -2.3027872E+00 9.8147873E+00
> 2.5103548E+00 1.4862430E+00 8.9154267E-01
>
> 5P* 1.000 -2.1007105E+00 1.0774219E+01
> 2.6176388E+00 1.5165214E+00 8.7108685E-01
>
> 5P 2.000 -1.9724769E+00 1.2758744E+01
> 2.8522067E+00 1.5833364E+00 8.2861793E-01 6.5126583E+01
>
> 5P 2.000 -1.7900470E+00 1.4110942E+01
> 2.9838196E+00 1.6180907E+00 8.0846772E-01 6.1110033E+01
>
> 4F* 3.000 -8.0047327E-01 2.4724643E+00
> 9.3816052E-01 8.4777646E-01 1.5433061E+00 8.3709360E+00
>
> 4F* 0.000 -4.1773156E-01 3.9798396E+00
> 1.0869397E+00 8.9552738E-01 1.4991632E+00 7.9817848E+00
>
> 4F 4.000 -7.4419336E-01 2.6713679E+00
> 9.6781272E-01 8.5969136E-01 1.5250412E+00 8.0711734E+00
>
> 4F 0.000 -3.6420803E-01 4.5236530E+00
> 1.1371882E+00 9.1255716E-01 1.4779290E+00 7.6656002E+00
>
> 5D* 1.000 -2.3712090E-01 1.6542865E+02
> 8.8145889E+00 2.6812264E+00 4.9741376E-01 3.5271485E+00
>
> 5D* 0.000 -1.5423615E-01 2.9380914E+02
> 1.1359511E+01 3.0102270E+00 4.4953188E-01 2.7584321E+00
>
> 6S 1.000 -3.2713806E-01 4.6707146E+02
> 1.7206308E+01 3.8914777E+00 3.2443411E-01
>
> 6S 1.000 -2.8698745E-01 5.7380909E+02
> 1.8985580E+01 4.0834195E+00 3.0842588E-01
> -----------------------------------------" case.scf up
> "----------------------------------------------
>
>
> LDA+U potential added for atom type 1 L= 3 spin up
>
> LDA+U potential added for atom type 2 L= 3 spin up
>
>
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Gd1
>
> :e__0001: OVERALL ENERGY PARAMETER IS 0.3000
>
> OVERALL BASIS SET ON ATOM IS LAPW
>
> :E0_0001: E( 0)= 0.3000
>
> APW+lo
>
> :E0_0001: E( 0)= -3.2775 E(BOTTOM)= -4.105 E(TOP)= -2.450
>
> LOCAL ORBITAL
>
> :E1_0001: E( 1)= -1.4200 E(BOTTOM)= -2.660 E(TOP)= -0.180
>
> APW+lo
>
> :E1_0001: E( 1)= 0.3000
>
> LOCAL ORBITAL
>
> :E3_0001: E( 3)= -0.2950 E(BOTTOM)= -0.500 E(TOP)= -0.090
>
> APW+lo
>
> :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.500 E(TOP)= -200.000
>
> APW+lo
>
>
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Gd2
>
> :e__0002: OVERALL ENERGY PARAMETER IS 0.3000
>
> OVERALL BASIS SET ON ATOM IS LAPW
>
> :E0_0002: E( 0)= 0.3000
>
> APW+lo
>
> :E0_0002: E( 0)= -3.2825 E(BOTTOM)= -4.110 E(TOP)= -2.455
>
> LOCAL ORBITAL
>
> :E1_0002: E( 1)= -1.4250 E(BOTTOM)= -2.670 E(TOP)= -0.180
>
> APW+lo
>
> :E1_0002: E( 1)= 0.3000
>
> LOCAL ORBITAL
>
> :E3_0002: E( 3)= -0.2950 E(BOTTOM)= -0.500 E(TOP)= -0.090
>
> APW+lo
>
> :E2_0002: E( 2)= 0.3000 E(BOTTOM)= -0.500 E(TOP)= -200.000
>
> APW+lo
>
>
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Pt
>
> :e__0003: OVERALL ENERGY PARAMETER IS 0.3000
>
> OVERALL BASIS SET ON ATOM IS LAPW
>
> :E1_0003: E( 1)= 0.3000
>
> APW+lo
>
> :E1_0003: E( 1)= -3.6475 E(BOTTOM)= -3.800 E(TOP)= -3.495
>
> LOCAL ORBITAL
>
> :E3_0003: E( 3)= 0.3000
>
> APW+lo
>
> :E3_0003: E( 3)= -4.6775 E(BOTTOM)= -4.680 E(TOP)= -4.675
>
> LOCAL ORBITAL
>
> :E2_0003: E( 2)= 0.1050 E(BOTTOM)= -0.560 E(TOP)= 0.770
>
> APW+lo
>
> :E0_0003: E( 0)= 0.3000
>
> APW+lo
>
>
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Si
>
> :e__0004: OVERALL ENERGY PARAMETER IS 0.3000
>
> OVERALL BASIS SET ON ATOM IS LAPW
>
> :E0_0004: E( 0)= 0.3000
>
> APW+lo
>
> :E1_0004: E( 1)= 0.3000
>
> APW+lo
>
>
>
> K= 0.00000 0.00000 0.00000 1
>
> :RKM : MATRIX SIZE 2375LOs: 156 RKM= 6.98 WEIGHT= 1.00 PGR:
>
> EIGENVALUES ARE:
>
> :EIG00001: -4.6865155 -4.6865030 -4.6864605 -4.6864536
> -4.6791495
>
> :EIG00006: -4.6791495 -4.6791402 -4.6791402 -4.6754694
> -4.6754694
>
> :EIG00011: -4.6754627 -4.6754627 -4.6743065 -4.6743047
> -3.6298392
>
> :EIG00016: -3.6298392 -3.6298174 -3.6298174 -3.5930651
> -3.5930570
>
> :EIG00021: -3.2284637 -3.2280753 -3.2280753 -3.2259513
> -1.5679560
>
> :EIG00026: -1.5670046 -1.5670046 -1.5654202 -1.5559075
> -1.5553335
>
> :EIG00031: -1.5553335 -1.5484471 -1.5476198 -1.5476198
> -1.5449704
>
> :EIG00036: -1.5449704 -0.4875003 -0.4165419 -0.4164066
> -0.4164066
>
> :EIG00041: -0.4162549 -0.4162549 -0.4161272 -0.4158584
> -0.4153146
>
> :EIG00046: -0.4153146 -0.4145152 -0.4136925 -0.4135952
> -0.4135952
>
>
>
> :EIG00051: -0.4131846 -0.4131846 -0.4117555 -0.4113185
> -0.4113185
>
> :EIG00056: -0.4102812 -0.4102812 -0.4096953 -0.4096953
> -0.4095057
>
> :EIG00061: -0.4089920 -0.4088809 -0.4088809 -0.4066504
> -0.4057968
>
> :EIG00066: -0.3816004 -0.3816004 -0.2381630 -0.2381630
> -0.2378302
>
> :EIG00071: -0.1246957 -0.0814209 -0.0814209 -0.0354051
> -0.0354051
>
> :EIG00076: -0.0121401 0.0155047 0.0155047 0.0167844
> 0.0167844
>
> :EIG00081: 0.0545244 0.0581182 0.0772481 0.0801555
> 0.1330022
>
> :EIG00086: 0.1330022 0.1421673 0.1721596 0.1721596
> 0.1912850
>
> :EIG00091: 0.2586116 0.2586116 0.2608653 0.2770673
> 0.2770673
>
> :EIG00096: 0.2828833 0.2828833 0.2965852 0.2965852
> 0.3004549
>
>
>
> :EIG00101: 0.3004549 0.3045101 0.3155120 0.3323905
> 0.3365130
>
> :EIG00106: 0.3365130 0.3515567 0.3515567 0.3556558
> 0.3556558
>
> :EIG00111: 0.3649109 0.3649109 0.3740669 0.3847180
> 0.4334472
>
> :EIG00116: 0.4345580 0.4345580 0.4386460 0.4533154
> 0.4533154
>
> :EIG00121: 0.4600001 0.4832952 0.5043169 0.5043169
> 0.5083036
>
> :EIG00126: 0.5794469 0.5794469 0.6074602 0.6074602
> 0.7198888
>
> :EIG00131: 0.7263733 0.7263733 0.7452447 0.7497348
> 0.7563061
>
> :EIG00136: 0.7563061 0.7653876 0.7697028 0.8038872
> 0.8038872
>
> :EIG00141: 0.8223263 0.8319552 0.8395377 0.8540689
> 0.8644823
>
> :EIG00146: 0.8894698 0.8894698 0.8996579 0.8996579
> 0.9168431
>
>
>
> :EIG00151: 0.9168431 0.9463316 0.9589176 0.9589176
> 0.9824928
>
> :EIG00156: 1.0048240 1.0219822 1.0432281 1.0432281
> 1.0451333
>
> :EIG00161: 1.0451333 1.1063048 1.1228726 1.1228726
> 1.1234757
>
> :EIG00166: 1.1234757 1.1332716 1.1332716 1.1557330
> 1.1735184
>
> :EIG00171: 1.1749533 1.1749533 1.1767249 1.1767249
> 1.2024365
>
> :EIG00176: 1.2024365 1.2038632 1.2112412 1.2371569
> 1.2371569
>
> :EIG00181: 1.2665724 1.2769368 1.2769368 1.2817842
> 1.2817842
>
> :EIG00186: 1.3123388 1.3232290 1.3450206 1.3450206
> 1.3472748
>
> :EIG00191: 1.3762986 1.3928655 1.3928655 1.3953473
> 1.4217892
>
> :EIG00196: 1.4276075 1.4276075 1.4435994 1.4435994
> 1.4484995
>
>
>
> :EIG00201: 1.4484995 1.4621959 1.4946324 1.4969569
> 1.5076489
>
> :EIG00206: 1.5473998 1.5473998 1.5491622 1.5491622
> 1.5534748
>
> :EIG00211: 1.5534748 1.5548883 1.5551674 1.5551674
> 1.5583180
>
> :EIG00216: 1.5789336 1.5789336 1.5825174 1.5825174
> 1.6009518
>
> :EIG00221: 1.6009518 1.6094375 1.6094375 1.6291041
> 1.6398289
>
> :EIG00226: 1.6398289 1.6404155 1.6451653 1.6451653
> 1.6460300
>
> :EIG00231: 1.6494800 1.6899728 1.6899728 1.6916532
> 1.7124946
>
> :EIG00236: 1.7607064 1.7607064 1.7782758 1.7782976
> 1.7886179
>
> :EIG00241: 1.7886179 1.7922618 1.8000278 1.8420690
> 1.8420690
>
> :EIG00246: 1.8650719 1.8664600 1.8664600 1.8701261
> 1.8701261
>
>
>
> :EIG00251: 1.8895952 1.9056523 1.9056523 1.9258039
> 1.9267030
>
> :EIG00256: 1.9267030 1.9320059 1.9589332 1.9589332
> 1.9660854
>
> :EIG00261: 1.9762360 1.9846635 1.9846636 1.9878740
> 1.9937255
>
> :EIG00266: 1.9937255 1.9947739
>
> ********************************************************
>
>
>
> NUMBER OF K-POINTS: 21
>
>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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