1
2! Test of libxc (http://www.tddft.org/programs/octopus/wiki/index.php/Libxc).
3! The library must be downloaded and compiled separately. Follow the
4! instructions in the Elk manual for installation of libxc.
5
6tasks
7  0
8
9! libxc is selected with xctype(1)=100. The remaining two numbers are the
10! exchange and correlation functionals, respectively - in this case Slater
11! exchange and Perdew-Wang correlation. Refer to the file
12! 'elk/src/libxc_funcs.f90' for the complete list of functionals and
13! associated numbers.
14
15xctype
16 100  1  13
17
18avec
19  1.0  1.0  0.0
20  1.0  0.0  1.0
21  0.0  1.0  1.0
22
23scale
24  3.8267
25
26! this is the relative path to the species files
27sppath
28  '../../../species/'
29
30atoms
31  1                                   : nspecies
32  'Al.in'                             : spfname
33  1                                   : natoms; atposl below
34  0.0  0.0  0.0
35
36ngridk
37  4  4  4
38
39vkloff
40  0.5  0.5  0.5
41