[Wien] How to resolve the large charge fluctuation problem
inheterojunction calculation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Apr 7 08:36:27 CEST 2006
I'm a bit surprised. This should be a semiconductor, thus charge fluctuations
should be small. Is :NEC01 ok ?
Did you reduce the mixing parameter in case.inm ?
"Valid" parameters which a user might have to change during init or later are:
mixing in case.inm (reduce to eg. 0.1 or down to 0.01)
changing RKmax in case.in1
changing the Fermi method in case.in2 (smearing may help convergence in metals)
changing the k-mesh (x kgen)
Changing E-parameters (only after some scf cycles have been done or QTL-B
messages appear)
Regards
> Dear Blaha,
>
> I have recalculated it and use the default parameters. But I still meet the ghost band problem.
> Maybe it come from the large charge transfer? Then how to resolve it?
>
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 1
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= -1.1400 E(BOTTOM)= -2.560 E(TOP)= -200.000
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 2
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= -1.8000 E(BOTTOM)= -4.410 E(TOP)= 0.810
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 3
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= -2.8600 E(BOTTOM)= -5.470 E(TOP)= -0.250
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 4
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= -2.9500 E(BOTTOM)= -5.560 E(TOP)= -0.340
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 5
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= -2.4400 E(BOTTOM)= -5.050 E(TOP)= 0.170
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 6
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= -1.3900 E(BOTTOM)= -4.000 E(TOP)= 1.220
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 7
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= -1.1400 E(BOTTOM)= -2.250 E(TOP)= -200.000
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 8
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= -0.3900 E(BOTTOM)= -0.390 E(TOP)= -200.000
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 9
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= 0.6700 E(BOTTOM)= 0.670 E(TOP)= -200.000
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 10
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= 0.7600 E(BOTTOM)= 0.760 E(TOP)= -200.000
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 11
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= 0.2500 E(BOTTOM)= 0.250 E(TOP)= -200.000
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 12
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 0)= -0.8000 E(BOTTOM)= -0.800 E(TOP)= -200.000
> APW+lo
> E( 0)= 0.3000
> LOCAL ORBITAL
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al1
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 1)= 0.3000
> APW+lo
> E( 1)= -5.2300 E(BOTTOM)= -5.250 E(TOP)= -5.210
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al2
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 1)= 0.3000
> APW+lo
> E( 1)= -6.7400 E(BOTTOM)= -6.760 E(TOP)= -6.720
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al3
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 1)= 0.3000
> APW+lo
> E( 1)= -1.1775 E(BOTTOM)= -2.890 E(TOP)= 0.535
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al4
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 1)= 0.3000
> APW+lo
> E( 1)= -7.0050 E(BOTTOM)= -7.025 E(TOP)= -6.985
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al5
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 1)= 0.3000
> APW+lo
> E( 1)= -6.2625 E(BOTTOM)= -6.285 E(TOP)= -6.240
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Al6
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 1)= 0.3000
> APW+lo
> E( 1)= -4.8725 E(BOTTOM)= -4.895 E(TOP)= -4.850
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 2)= 0.6750 E(BOTTOM)= 0.540 E(TOP)= 0.810
> APW+lo
> E( 2)= 0.3000
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 2)= 2.0500 E(BOTTOM)= 2.050 E(TOP)= -200.000
> APW+lo
> E( 2)= 0.3000
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga3
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 2)= 2.5700 E(BOTTOM)= 2.570 E(TOP)= -200.000
> APW+lo
> E( 2)= 0.3000
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga4
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 2)= 2.3100 E(BOTTOM)= 2.310 E(TOP)= -200.000
> APW+lo
> E( 2)= 0.3000
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga5
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 2)= 1.5700 E(BOTTOM)= 1.570 E(TOP)= -200.000
> APW+lo
> E( 2)= 0.3000
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
> E( 1)= 0.3000
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga6
> OVERALL ENERGY PARAMETER IS 0.3000
> OVERALL BASIS SET ON ATOM IS LAPW
> E( 2)= 0.3150 E(BOTTOM)= 0.180 E(TOP)= 0.450
> APW+lo
> E( 2)= 0.3000
> LOCAL ORBITAL
> E( 0)= 0.3000
> APW+lo
> E( 1)= 0.3000
> APW+lo
>
> K= 0.06250 0.06250 0.50000 1
> :RKM : MATRIX SIZE 3936LOs: 186 RKM= 7.00 WEIGHT= 4.00 PGR:
> EIGENVALUES ARE:
> -7.0063557 -7.0051532 -6.9827785 -6.7417578 -6.7391812
> -6.7183020 -6.2647178 -6.2646134 -6.2382995 -5.2306459
> -5.2298290 -5.2114638 -4.8768996 -4.8765654 -4.8491701
> -3.8243257 -3.7376670 -3.3440456 -3.0025592 -2.9212361
> -2.8932474 -2.8749723 -2.8000437 -2.7824048 -2.7657827
> -2.5697635 -2.4255291 -2.4008978 -2.3668646 -2.3065403
> -2.2903693 -1.9603944 -1.9467808 -1.9174030 -1.9061796
> -1.8287644 -1.8127265 -1.8100594 -1.7773985 -1.7335476
>
> -1.6103158 -1.5711023 -1.5547347 -1.5355543 -1.4724515
> -1.4463006 -1.4287535 -1.3949647 -1.3832499 -1.3571350
> -1.2892688 -1.1930385 -1.1532157 -1.1264544 -1.1162131
> -1.0951781 -1.0724066 -0.9991268 -0.9648641 -0.9368415
> -0.9176971 -0.8916600 -0.8846459 -0.7981152 -0.7839267
> -0.7574581 -0.7439856 -0.6732781 -0.6628117 -0.6244081
> -0.5543078 -0.5296252 -0.5145254 -0.5113407 -0.4493951
> -0.4236344 -0.4045207 -0.3612177 -0.3270388 -0.3127941
>
> -0.3093504 -0.2406499 -0.2221350 -0.2002873 -0.1691162
> -0.1623940 -0.1208905 -0.0942055 -0.0835416 -0.0392296
> -0.0306514 0.0017381 0.0387782 0.0598622 0.0860118
> 0.1012150 0.1375686 0.1496281 0.2081158 0.2130173
> 0.2352987 0.2413130 0.2549271 0.2704812 0.2911220
> 0.3160394 0.3350662 0.3363291 0.3447647 0.3502275
> 0.3751639 0.3994547 0.4098435 0.4452137 0.4461333
> 0.4736183 0.4947378 0.5111861 0.5287433 0.5514942
>
> 0.5904748 0.6094103 0.6209726 0.6502127 0.6740732
> 0.6854527 0.6939267 0.7058567 0.7114752 0.7291866
> 0.7495734 0.7586211 0.7818314 0.8059766 0.8139476
> 0.8419154 0.8895921 0.9083172 0.9393209 0.9681194
> 0.9953645 1.0040781 1.0148926 1.0554180 1.0773843
> 1.1152208 1.1298656 1.1398754 1.1504908 1.1654595
> 1.2057136 1.2229277 1.2589478 1.2873022 1.3090981
> 1.3252146 1.3505564 1.3877707 1.3968751 1.4200236
>
> 1.4312847 1.4583182 1.4750201 1.4828854
> ********************************************************
>
> NUMBER OF K-POINTS: 16
>
>
> >No wonder that you get convergence problems when you set EMIN in case.in1c
> >to -3.0 Ry . Whith this setting you eventually cutoff the Ga-3d states.
> >
> >Start over from scratch and do not change the defaults.
> >
> >> Dear wien users,
> >>
> >> I am calculating a heterojunction of AlN/GaN. I find a large
> >> charge fluctuation in the beginning of iteration and of course the ghost
> >> band. This is the case.scf1 file, from which you can find the difference
> >> of energy parameters of N atoms for the two sides of this superlattice
> >> (1~6 for AlN, 7~12 for GaN) are very large. I have reduce the mxing parameter
> >> to 0.0001, and still can not resolve this problem. Does any body can give me
> >> some suggest?
> >>
> >> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1
> >> OVERALL ENERGY PARAMETER IS 0.3000
> >> OVERALL BASIS SET ON ATOM IS LAPW
> >> E( 2)= 0.7000 E(BOTTOM)= 0.570 E(TOP)= 0.830
> >> APW+lo
> >> E( 2)= 1.0000
> >> LOCAL ORBITAL
> >> E( 0)= 0.3000
> >> APW+lo
> >> E( 1)= 0.3000
> >> APW+lo
> >>
> >> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2
> >> OVERALL ENERGY PARAMETER IS 0.3000
> >> OVERALL BASIS SET ON ATOM IS LAPW
> >> E( 2)= 2.0800 E(BOTTOM)= 2.080 E(TOP)= -200.000
> >> APW+lo
> >> E( 2)= 1.0000
> >> LOCAL ORBITAL
> >> E( 0)= 0.3000
> >> APW+lo
> >> E( 1)= 0.3000
> >> APW+lo
> >>
> >> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga3
> >> OVERALL ENERGY PARAMETER IS 0.3000
> >> OVERALL BASIS SET ON ATOM IS LAPW
> >> E( 2)= 2.6100 E(BOTTOM)= 2.610 E(TOP)= -200.000
> >> APW+lo
> >> E( 2)= 1.0000
> >> LOCAL ORBITAL
> >> E( 0)= 0.3000
> >> APW+lo
> >> E( 1)= 0.3000
> >> APW+lo
> >>
> >> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga4
> >> OVERALL ENERGY PARAMETER IS 0.3000
> >> OVERALL BASIS SET ON ATOM IS LAPW
> >> E( 2)= 2.3500 E(BOTTOM)= 2.350 E(TOP)= -200.000
> >> APW+lo
> >> E( 2)= 1.0000
> >> LOCAL ORBITAL
> >> E( 0)= 0.3000
> >> APW+lo
> >> E( 1)= 0.3000
> >> APW+lo
> >>
> >> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga5
> >> OVERALL ENERGY PARAMETER IS 0.3000
> >> OVERALL BASIS SET ON ATOM IS LAPW
> >> E( 2)= 1.6100 E(BOTTOM)= 1.610 E(TOP)= -200.000
> >> APW+lo
> >> E( 2)= 1.0000
> >> LOCAL ORBITAL
> >> E( 0)= 0.3000
> >> APW+lo
> >> E( 1)= 0.3000
> >> APW+lo
> >>
> >> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga6
> >> OVERALL ENERGY PARAMETER IS 0.3000
> >> OVERALL BASIS SET ON ATOM IS LAPW
> >> E( 2)= 0.3400 E(BOTTOM)= 0.210 E(TOP)= 0.470
> >> APW+lo
> >> E( 2)= 1.0000
> >> LOCAL ORBITAL
> >> E( 0)= 0.3000
> >> APW+lo
> >> E( 1)= 0.3000
> >> APW+lo
> >>
> >> K= 0.06250 0.06250 0.50000 1
> >> :RKM : MATRIX SIZE 3918LOs: 168 RKM= 7.00 WEIGHT= 4.00 PGR:
> >> EIGENVALUES ARE:
> >> -2.9833287 -2.9033434 -2.8711489 -2.8623625 -2.7906554
> >> -2.7762807 -2.7674714 -2.5528370 -2.4163669 -2.3959290
> >> -2.3743166 -2.3030169 -2.2624883 -1.9394406 -1.9244714
> >> -1.8911925 -1.8833915 -1.8101535 -1.7608643 -1.7470634
> >> -1.7139419 -1.6932904 -1.5676893 -1.5377474 -1.5116763
> >> -1.5052158 -1.4501798 -1.4001378 -1.3946959 -1.3802247
> >> -1.3524068 -1.3043611 -1.2374109 -1.1504261 -1.1233582
> >> -1.0930868 -1.0755032 -1.0642763 -1.0264128 -0.9528169
> >
> >> 11 EIGENVALUES BELOW THE ENERGY -3.00000
> >> ********************************************************
> >>
> >> 11 EIGENVALUES BELOW THE ENERGY -3.00000
> >> NUMBER OF K-POINTS: 16
> >>
> >>
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >
> >
> > 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/
> >--------------------------------------------------------------------------
> >_______________________________________________
> >Wien mailing list
> >Wien at zeus.theochem.tuwien.ac.at
> >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> = = = = = = = = = = = = = = = = = = = =
>
>
> ?
> ?!
>
>
> liyh
> lyhua at fudan.edu.cn
> 2006-04-06
>
>
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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