[Wien] How to resolve the large charge fluctuation problem
inheterojunction calculation
liyh
lyhua at fudan.edu.cn
Thu Apr 6 09:06:38 CEST 2006
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/
>--------------------------------------------------------------------------
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致
礼！
liyh
lyhua at fudan.edu.cn
2006-04-06
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