projgen_inp
For large systems it is difficult to write the proj file by hand.
This file can be generated easily by specifying the key projgen in
the jobList and by providing the file projgen_inp.
In projgen_inp you need to specify the projections only for the chemical symbols,
not for all atoms.
Here is an example for the file projgen_inp:
Pb 2 1 0
Pb 2 2 0
Pb 2 3 0
Pb 2 4 0
Pb 2 5 0
O 1 1 0
O 1 2 0
O 1 3 0
This defines Pb-d and O-p orbitals on all Pb and all O atoms of the system. This long syntax allows us to specify explicitly which orbitals from the d-shell and p-shell are used for projections. In this example all orbitals from the p-shell (1,2, and 3) and all orbitals from the d-shell (1,2,3,4, and 5) are used. Since it occurs very often that all orbitals from a shell are needed, there is a simpler way available to achieve this:
Pb 2 0 0
O 1 0 0
achieves the same as the above: Instead of listing all the orbitals of a given shell one may specify 0 in order to select all of them.
Specification of the key projgen in the jobList of wannier in the
inp.xml file and running fleur_MPI
results then in a proj file, which may look like this (depends on the system, of course):
154 154
5 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
5 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
5 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
6 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
6 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
6 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
7 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
7 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
7 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
8 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
8 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
8 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
9 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
9 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
9 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
10 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
10 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
10 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
11 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
11 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
11 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
12 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
12 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
12 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
13 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
13 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
13 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
13 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
13 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
14 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
14 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
14 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
14 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
14 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
15 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
15 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
15 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
15 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
15 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
16 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
16 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
16 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
16 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
16 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
17 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
17 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
17 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
18 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
18 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
18 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
19 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
19 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
19 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
20 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
20 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
20 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
25 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
25 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
25 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
26 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
26 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
26 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
27 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
27 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
27 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
28 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
28 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
28 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
29 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
29 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
29 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
30 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
30 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
30 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
31 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
31 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
31 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
32 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
32 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
32 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
33 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
33 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
33 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
33 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
33 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
34 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
34 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
34 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
34 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
34 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
35 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
35 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
35 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
35 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
35 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
36 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
36 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
36 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
36 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
36 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
37 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
37 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
37 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
38 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
38 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
38 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
39 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
39 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
39 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
40 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
40 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
40 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
45 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
45 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
45 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
46 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
46 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
46 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
47 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
47 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
47 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
48 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
48 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
48 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
49 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
49 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
49 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
50 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
50 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
50 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
51 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
51 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
51 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
52 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
52 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
52 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00
53 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
53 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
53 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
53 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
53 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
54 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
54 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
54 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
54 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
54 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
56 2 1 0
0.000000 0.000000 0.000000 0.000000 1.00
56 2 2 0
0.000000 0.000000 0.000000 0.000000 1.00
56 2 3 0
0.000000 0.000000 0.000000 0.000000 1.00
56 2 4 0
0.000000 0.000000 0.000000 0.000000 1.00
56 2 5 0
0.000000 0.000000 0.000000 0.000000 1.00
58 1 1 0
0.000000 0.000000 0.000000 0.000000 1.00
58 1 2 0
0.000000 0.000000 0.000000 0.000000 1.00
58 1 3 0
0.000000 0.000000 0.000000 0.000000 1.00