[Wien] How to resolve the large charge fluctuation problem in
heterojunction calculation
liyh
lyhua at fudan.edu.cn
Wed Apr 5 04:18:56 CEST 2006
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 N 1
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= -1.1400 E(BOTTOM)= -2.640 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)= -1.8800 E(BOTTOM)= -4.490 E(TOP)= 0.730
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)= -2.9400 E(BOTTOM)= -5.550 E(TOP)= -0.330
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)= -3.0300 E(BOTTOM)= -5.640 E(TOP)= -0.420
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)= -2.5200 E(BOTTOM)= -5.130 E(TOP)= 0.090
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)= -1.4700 E(BOTTOM)= -4.080 E(TOP)= 1.140
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)= -2.330 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)= -0.4600 E(BOTTOM)= -0.460 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)= 0.5900 E(BOTTOM)= 0.590 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)= 0.6800 E(BOTTOM)= 0.680 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)= 0.1800 E(BOTTOM)= 0.180 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)= -0.8800 E(BOTTOM)= -0.880 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( 0)= 0.3000
APW+lo
E( 1)= 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( 0)= 0.3000
APW+lo
E( 1)= 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( 0)= 0.3000
APW+lo
E( 1)= 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( 0)= 0.3000
APW+lo
E( 1)= 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( 0)= 0.3000
APW+lo
E( 1)= 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( 0)= 0.3000
APW+lo
E( 1)= 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)= 0.7000 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
-0.9201501 -0.8953738 -0.8804074 -0.8472760 -0.8224566
-0.7566729 -0.7508557 -0.7207953 -0.6729996 -0.6326938
-0.6111585 -0.5718809 -0.5153402 -0.4843795 -0.4698908
-0.4623699 -0.3895451 -0.3682216 -0.3543864 -0.3073745
-0.2716743 -0.2547651 -0.2485195 -0.1868902 -0.1755090
-0.1565449 -0.1212233 -0.1066954 -0.0674582 -0.0465039
-0.0340599 0.0137012 0.0228460 0.0566770 0.0872035
0.1084939 0.1315492 0.1545215 0.1905469 0.1962522
0.2472734 0.2529114 0.2835526 0.2872877 0.2977703
0.3223289 0.3357278 0.3462409 0.3580469 0.3652649
0.3840989 0.3918914 0.4196500 0.4353339 0.4613593
0.4830421 0.4916067 0.5269885 0.5370095 0.5601158
0.5826443 0.6088510 0.6483218 0.6564029 0.6807349
0.7009429 0.7058501 0.7174460 0.7291231 0.7409129
0.7565118 0.7644829 0.7718006 0.7970507 0.8311227
0.8416049 0.8629806 0.8939121 0.9425509 0.9497249
0.9952171 1.0224627 1.0510519 1.0598810 1.0614143
1.1086097 1.1347649 1.1547049 1.1733940 1.1847013
1.2007911 1.2247603 1.2594004 1.2750756 1.3097689
1.3549952 1.3698224 1.3759146 1.4036627 1.4340899
1.4382452 1.4625019 1.4791413
11 EIGENVALUES BELOW THE ENERGY -3.00000
********************************************************
11 EIGENVALUES BELOW THE ENERGY -3.00000
NUMBER OF K-POINTS: 16
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