* This feff8 input file was generated by TkAtoms 3.0beta7
 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001

 TITLE MeCbl-Groundstate-Kedge

 *  Co K edge energy = 7712.0 eV
  EDGE      K
 * S02       1.0

 *         pot    xsph  fms   paths genfmt ff2chi
 CONTROL   1      1     1     1     1      1
 PRINT     1      0     0     0     0      0

                          *** ixc=0 means to use Hedin-Lundqvist
 *         ixc  [ Vr  Vi ]
 EXCHANGE  0 0 0.5

                          *** Radius of small cluster for
                          *** self-consistency calculation
                          *** A sphere including 2 shells is
                          *** a good choice
                          *** l_scf = 0 for a solid, 1 for a molecule
 *         r_scf  [ l_scf   n_scf   ca ]
 SCF       5 1 

                          *** Upper limit of XANES calculation.
                          *** This *must* be uncommented to
                          *** make Feff calculate full multiple
                          *** scattering rather than a path expansion
 

 *         kmax   [ delta_k  delta_e ]
 XANES     4.5 

                          *** Radius of cluster for Full Multiple
                          *** Scattering calculation
                          *** l_fms = 0 for a solid, 1 for a molecule
 *         r_fms     l_fms
 FMS        5  1

                          *** Energy grid over which to calculate
                          *** DOS functions
 *         emin  emax   eimag
 LDOS      -30   20     0.1

                          *** for EXAFS:  RMAX  10.0 and uncomment
                          *** the EXAFS card
 RPATH     -1
 EXAFS     20

 POTENTIALS
 *    ipot   Z  element            l_scmt  l_fms   stoichiometry
        0   27   Cu                 3       2       1
        1    1    H                 3       2       14
        2    6    C                 3       3       25
        3    7    N                 3       2       6
 *	4    8    O		    3       2       14
 *	5   15    P		    3	    2       1

 * FOLP 1 0.8	

 ATOMS                          * this list contains 178 atoms
 *   x          y          z      ipot  tag           distance
0	0	0	0	Co	0.000	0
-0.73	1.487	0.476	3	N	1.724	1
1.314	0.811	-0.784	3	N	1.732	2
0.708	-1.561	-0.381	3	N	1.756	3
-1.175	-0.832	1.088	3	N	1.805	4
-1.293	0.017	-1.587	2	C	2.047	5
-1.628	1.352	1.298	2	C	2.483	6
-1.646	0.059	2.026	2	C	2.611	7
1.44	2.014	-0.847	2	C	2.617	8
1.674	-1.773	-1.033	2	C	2.648	9
0.065	-2.651	-0.292	2	C	2.668	10
-0.361	2.622	0.395	2	C	2.676	11
2.151	0.331	-1.562	2	C	2.679	12
-1.518	-1.905	1.163	2	C	2.699	13
0.567	2.92	-0.473	2	C	3.012	14
0.08	0.589	2.961	1	H2	3.020	15
2.423	-0.876	-1.633	2	C	3.050	16
-1.094	-2.832	0.333	2	C	3.054	17
-0.8	0.26	3.233	2	C	3.341	18
-0.699	-0.591	3.706	1	H2	3.817	21
-2.038	2.748	1.975	2	C	3.950	22
3.001	1.502	2.085	3	N	3.951	23
2.924	-1.048	-2.449	1	H	3.955	24
-2.994	-0.645	2.527	2	C	3.971	25
0.795	-3.712	-1.166	2	C	3.971	26
2.129	-3.213	-1.116	2	C	4.013	27
-2.497	-2.107	2.332	2	C	4.014	28
2.966	1.351	-2.354	2	C	4.020	29
-1.385	3.613	1.102	2	C	4.023	30
2.808	2.449	-1.53	2	C	4.028	31
-3.946	-0.621	0.726	1	H2	4.060	32
-1.22	0.906	3.817	1	H2	4.108	33
3.601	-1.355	1.522	3	N	4.138	34
0.4	-2.921	-3.025	1	H3	4.224	35
2.702	-3.406	0.874	1	H4	4.435	38
4.152	1.702	-0.187	1	H4	4.491	39
1.539	1.977	-3.728	1	H4	4.492	40
-2.692	3.586	-0.467	1	H5	4.508	41
-4.202	-0.405	1.635	2	C	4.527	42
0.992	4.397	-0.487	2	C	4.534	43
-1.711	-4.229	0.511	2	C	4.591	44
0.324	-3.792	-2.611	2	C	4.615	45
2.573	-3.326	-1.961	1	H	4.640	46
-3.249	-2.646	2.035	1	H	4.658	47
0.848	3.782	2.591	1	H5	4.662	48
2.648	3.255	-2.035	1	H	4.663	49
-4.396	0.54	1.668	1	H2	4.733	50
END