Same eigen value at each KPOINT
Posted: Fri Jul 23, 2010 7:23 pm
Hello to all,
I am new to vasp .I want to calculate the band structure of 6 atom unit cell of Bismuth
But my problem is that the Kohn-Sham eigenvalues which i get for each KPOINTS are coming out to be almost the same.As a result i am getting degenerate band structure .
For eg;
0.0000000E+00 -0.5555556E-01 0.0000000E+00 0.3333333E-01
1 -14.9282
2 -13.8978
3 -12.3211
4 -10.8719
5 -10.3743
6 -9.4550
7 -6.5162
8 -6.1285
9 -5.1470
10 -4.0179
11 -3.9319
12 -3.4086
13 -2.5411
14 -2.4464
15 -1.4775
16 -1.1427
17 -0.4060
18 0.5093
19 0.8859
20 1.2336
21 1.5157
22 1.6951
23 2.1243
24 2.3719
25 2.7065
26 3.1898
27 3.3308
28 3.7538
29 3.8603
30 4.2787
31 4.4091
32 5.2306
33 5.2662
34 5.2886
35 5.5227
36 5.6866
37 5.8475
38 5.9305
39 6.3700
40 6.4483
41 6.5835
42 6.7421
43 6.7800
44 7.0149
45 7.1540
46 7.2534
47 7.3678
48 7.4461
0.0000000E+00 -0.1111111E+00 0.0000000E+00 0.3333333E-01
1 -14.8824
2 -13.8491
3 -12.3331
4 -10.9567
5 -10.5376
6 -9.7847
7 -6.1212
8 -5.6911
9 -5.1186
10 -3.9860
11 -3.9137
12 -3.4451
13 -2.4902
14 -2.3858
15 -1.4675
16 -1.2331
17 -0.5703
18 0.2883
19 0.9082
20 1.0802
21 1.4866
22 1.5835
23 2.3171
24 2.5150
25 2.7802
26 3.2362
27 3.4066
28 3.8610
29 3.9301
30 4.4548
31 4.4845
32 5.1800
33 5.2470
34 5.3627
35 5.4347
36 5.6099
37 5.7175
38 5.8456
39 6.3170
40 6.3524
41 6.4045
42 6.5321
43 6.6903
44 6.8648
45 7.0502
46 7.3643
47 7.3777
48 7.4061
What is the reason for this & how can i overcome it?Please suggest
Thanking in advance
Subhadip Das
I am new to vasp .I want to calculate the band structure of 6 atom unit cell of Bismuth
But my problem is that the Kohn-Sham eigenvalues which i get for each KPOINTS are coming out to be almost the same.As a result i am getting degenerate band structure .
For eg;
0.0000000E+00 -0.5555556E-01 0.0000000E+00 0.3333333E-01
1 -14.9282
2 -13.8978
3 -12.3211
4 -10.8719
5 -10.3743
6 -9.4550
7 -6.5162
8 -6.1285
9 -5.1470
10 -4.0179
11 -3.9319
12 -3.4086
13 -2.5411
14 -2.4464
15 -1.4775
16 -1.1427
17 -0.4060
18 0.5093
19 0.8859
20 1.2336
21 1.5157
22 1.6951
23 2.1243
24 2.3719
25 2.7065
26 3.1898
27 3.3308
28 3.7538
29 3.8603
30 4.2787
31 4.4091
32 5.2306
33 5.2662
34 5.2886
35 5.5227
36 5.6866
37 5.8475
38 5.9305
39 6.3700
40 6.4483
41 6.5835
42 6.7421
43 6.7800
44 7.0149
45 7.1540
46 7.2534
47 7.3678
48 7.4461
0.0000000E+00 -0.1111111E+00 0.0000000E+00 0.3333333E-01
1 -14.8824
2 -13.8491
3 -12.3331
4 -10.9567
5 -10.5376
6 -9.7847
7 -6.1212
8 -5.6911
9 -5.1186
10 -3.9860
11 -3.9137
12 -3.4451
13 -2.4902
14 -2.3858
15 -1.4675
16 -1.2331
17 -0.5703
18 0.2883
19 0.9082
20 1.0802
21 1.4866
22 1.5835
23 2.3171
24 2.5150
25 2.7802
26 3.2362
27 3.4066
28 3.8610
29 3.9301
30 4.4548
31 4.4845
32 5.1800
33 5.2470
34 5.3627
35 5.4347
36 5.6099
37 5.7175
38 5.8456
39 6.3170
40 6.3524
41 6.4045
42 6.5321
43 6.6903
44 6.8648
45 7.0502
46 7.3643
47 7.3777
48 7.4061
What is the reason for this & how can i overcome it?Please suggest
Thanking in advance
Subhadip Das