[Wien] 2D Fermi surface plot
Lo_wan_2005XW
lo_wan_2005 at hotmail.com
Thu Aug 11 01:28:44 CEST 2011
Dear Prof. Blaha
Sorry I delete some attachment, now the size of the mail should be OK.
Thanks you very much for your reply. Yes, there are several band cross the Fermi level and contribute to the Fermi surface.
But I still have several questions.
This compound is hexagonal (176 P63/m), thus I run "hex_fs_mesh" and select "1" (i.e. plane Gamma-M-K) and put the mesh divisions as 30, and obtain the following fort.2 file:
1 0 0 0 60 1.00-7.00 1.50 16 11
2 2 0 0 60 1.00
3 4 0 0 60 1.00
4 6 0 0 60 1.00
5 8 0 0 60 1.00
6 10 0 0 60 1.00
7 12 0 0 60 1.00
8 14 0 0 60 1.00
9 16 0 0 60 1.00
10 18 0 0 60 1.00
11 20 0 0 60 1.00
12 22 0 0 60 1.00
13 24 0 0 60 1.00
14 26 0 0 60 1.00
15 28 0 0 60 1.00
16 30 0 0 60 1.00
17 -1 2 0 60 1.00
18 1 2 0 60 1.00
19 3 2 0 60 1.00
20 5 2 0 60 1.00
21 7 2 0 60 1.00
22 9 2 0 60 1.00
23 11 2 0 60 1.00
24 13 2 0 60 1.00
25 15 2 0 60 1.00
26 17 2 0 60 1.00
27 19 2 0 60 1.00
28 21 2 0 60 1.00
29 23 2 0 60 1.00
30 25 2 0 60 1.00
31 27 2 0 60 1.00
32 29 2 0 60 1.00
33 -2 4 0 60 1.00
34 0 4 0 60 1.00
35 2 4 0 60 1.00
36 4 4 0 60 1.00
37 6 4 0 60 1.00
38 8 4 0 60 1.00
39 10 4 0 60 1.00
40 12 4 0 60 1.00
41 14 4 0 60 1.00
42 16 4 0 60 1.00
43 18 4 0 60 1.00
44 20 4 0 60 1.00
45 22 4 0 60 1.00
46 24 4 0 60 1.00
47 26 4 0 60 1.00
48 28 4 0 60 1.00
49 -3 6 0 60 1.00
50 -1 6 0 60 1.00
51 1 6 0 60 1.00
52 3 6 0 60 1.00
53 5 6 0 60 1.00
54 7 6 0 60 1.00
55 9 6 0 60 1.00
56 11 6 0 60 1.00
57 13 6 0 60 1.00
58 15 6 0 60 1.00
59 17 6 0 60 1.00
60 19 6 0 60 1.00
61 21 6 0 60 1.00
62 23 6 0 60 1.00
63 25 6 0 60 1.00
64 27 6 0 60 1.00
65 -4 8 0 60 1.00
66 -2 8 0 60 1.00
67 0 8 0 60 1.00
68 2 8 0 60 1.00
69 4 8 0 60 1.00
70 6 8 0 60 1.00
71 8 8 0 60 1.00
72 10 8 0 60 1.00
73 12 8 0 60 1.00
74 14 8 0 60 1.00
75 16 8 0 60 1.00
76 18 8 0 60 1.00
77 20 8 0 60 1.00
78 22 8 0 60 1.00
79 24 8 0 60 1.00
80 26 8 0 60 1.00
81 -5 10 0 60 1.00
82 -3 10 0 60 1.00
83 -1 10 0 60 1.00
84 1 10 0 60 1.00
85 3 10 0 60 1.00
86 5 10 0 60 1.00
87 7 10 0 60 1.00
88 9 10 0 60 1.00
89 11 10 0 60 1.00
90 13 10 0 60 1.00
91 15 10 0 60 1.00
92 17 10 0 60 1.00
93 19 10 0 60 1.00
94 21 10 0 60 1.00
95 23 10 0 60 1.00
96 25 10 0 60 1.00
97 -6 12 0 60 1.00
98 -4 12 0 60 1.00
99 -2 12 0 60 1.00
100 0 12 0 60 1.00
101 2 12 0 60 1.00
102 4 12 0 60 1.00
103 6 12 0 60 1.00
104 8 12 0 60 1.00
105 10 12 0 60 1.00
106 12 12 0 60 1.00
107 14 12 0 60 1.00
108 16 12 0 60 1.00
109 18 12 0 60 1.00
110 20 12 0 60 1.00
111 22 12 0 60 1.00
112 24 12 0 60 1.00
113 -7 14 0 60 1.00
114 -5 14 0 60 1.00
115 -3 14 0 60 1.00
116 -1 14 0 60 1.00
117 1 14 0 60 1.00
118 3 14 0 60 1.00
119 5 14 0 60 1.00
120 7 14 0 60 1.00
121 9 14 0 60 1.00
122 11 14 0 60 1.00
123 13 14 0 60 1.00
124 15 14 0 60 1.00
125 17 14 0 60 1.00
126 19 14 0 60 1.00
127 21 14 0 60 1.00
128 23 14 0 60 1.00
129 -8 16 0 60 1.00
130 -6 16 0 60 1.00
131 -4 16 0 60 1.00
132 -2 16 0 60 1.00
133 0 16 0 60 1.00
134 2 16 0 60 1.00
135 4 16 0 60 1.00
136 6 16 0 60 1.00
137 8 16 0 60 1.00
138 10 16 0 60 1.00
139 12 16 0 60 1.00
140 14 16 0 60 1.00
141 16 16 0 60 1.00
142 18 16 0 60 1.00
143 20 16 0 60 1.00
144 22 16 0 60 1.00
145 -9 18 0 60 1.00
146 -7 18 0 60 1.00
147 -5 18 0 60 1.00
148 -3 18 0 60 1.00
149 -1 18 0 60 1.00
150 1 18 0 60 1.00
151 3 18 0 60 1.00
152 5 18 0 60 1.00
153 7 18 0 60 1.00
154 9 18 0 60 1.00
155 11 18 0 60 1.00
156 13 18 0 60 1.00
157 15 18 0 60 1.00
158 17 18 0 60 1.00
159 19 18 0 60 1.00
160 21 18 0 60 1.00
161 -10 20 0 60 1.00
162 -8 20 0 60 1.00
163 -6 20 0 60 1.00
164 -4 20 0 60 1.00
165 -2 20 0 60 1.00
166 0 20 0 60 1.00
167 2 20 0 60 1.00
168 4 20 0 60 1.00
169 6 20 0 60 1.00
170 8 20 0 60 1.00
171 10 20 0 60 1.00
172 12 20 0 60 1.00
173 14 20 0 60 1.00
174 16 20 0 60 1.00
175 18 20 0 60 1.00
176 20 20 0 60 1.00
With this setup I finish the calculation, attached please find the six-band which contribute to the Fermi surface.
1) The output-plot is square, could you please tell me the coordinate of the four corner in of the square. I think one is (0,0,0); another is (1/2,0,0). How about other two? Where is the x-axis in the plot? I guess the Gamma-point is located at the left-bottom corner of the square, and M-point is the right-bottom corner, right?
2) Why the lines in save_filename_64.plot.ps, save_filename_63.plot.ps is dot-line; and the lines in other files is full-line?
3) According to the attached save_filename_xx.plot.ps, there is eight sheets surface between Gamma and M-point. But according to the band-structure plotting (sorry the file is 120K, which is bigger than the allowed-limit of the mail-list, this I cannot attached it), along Gamma-M line, there are only six bands cross the Fermi-level. WHY it is not consistent with the Fermi-surface plot?
4) It is not convenient to plot the fermi-surface separately. May we combine the sheet from different bands to a single plot?
Thanks
Xiangang
> fsgen_lapw 11 146 save_filename>Message
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