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