1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
|
Cu metal fcc a=3.603 Feff XX 6.10
Abs Z=29 Rmt= 1.289 Rnm= 1.424 K shell
Pot 1 Z=29 Rmt= 1.272 Rnm= 1.392
Gam_ch=1.761E+00 H-L exch
Mu=-5.535E+00 kf=1.806E+00 Vint=-1.796E+01 Rs_int= 2.008
Path 2 icalc 2
-----------------------------------------------------------------------
2 6.000 3.6032 2.6300 -5.53502 nleg, deg, reff, rnrmav(bohr), edge
x y z pot at#
.0000 .0000 .0000 0 29 Cu absorbing atom
-3.6032 .0000 .0000 1 29 Cu
k real[2*phc] mag[feff] phase[feff] red factor lambda real[p]@#
.000 3.5015E+00 0.0000E+00 -1.9368E+00 9.872E-01 1.5637E+01 1.8071E+00
.100 3.5020E+00 4.4009E-02 -2.6394E+00 9.873E-01 1.5660E+01 1.8098E+00
.200 3.5035E+00 8.6894E-02 -3.3061E+00 9.877E-01 1.5726E+01 1.8177E+00
.300 3.5060E+00 1.2768E-01 -3.9377E+00 9.882E-01 1.5831E+01 1.8309E+00
.400 3.5093E+00 1.6565E-01 -4.5354E+00 9.890E-01 1.5963E+01 1.8491E+00
.500 3.5132E+00 2.0037E-01 -5.1005E+00 9.901E-01 1.6111E+01 1.8724E+00
.600 3.5175E+00 2.3172E-01 -5.6342E+00 9.915E-01 1.6258E+01 1.9005E+00
.700 3.5218E+00 2.5974E-01 -6.1379E+00 9.932E-01 1.6388E+01 1.9332E+00
.800 3.5258E+00 2.8462E-01 -6.6126E+00 9.953E-01 1.6481E+01 1.9704E+00
.900 3.5291E+00 3.0656E-01 -7.0593E+00 9.978E-01 1.6522E+01 2.0119E+00
1.000 3.5311E+00 3.2577E-01 -7.4789E+00 1.001E+00 1.6496E+01 2.0575E+00
1.100 3.5315E+00 3.4238E-01 -7.8721E+00 1.004E+00 1.6396E+01 2.1070E+00
1.200 3.5296E+00 3.5648E-01 -8.2394E+00 1.008E+00 1.6217E+01 2.1605E+00
1.300 3.5247E+00 3.6805E-01 -8.5812E+00 1.013E+00 1.5965E+01 2.2177E+00
1.400 3.5164E+00 3.7703E-01 -8.8978E+00 1.018E+00 1.5649E+01 2.2786E+00
1.500 3.5039E+00 3.8333E-01 -9.1894E+00 1.024E+00 1.5286E+01 2.3431E+00
1.600 3.4866E+00 3.8679E-01 -9.4557E+00 1.030E+00 1.4895E+01 2.4113E+00
1.700 3.4640E+00 3.8727E-01 -9.6966E+00 1.036E+00 1.4497E+01 2.4830E+00
1.800 3.4354E+00 3.8462E-01 -9.9115E+00 1.043E+00 1.4117E+01 2.5584E+00
1.900 3.4002E+00 3.7875E-01 -1.0100E+01 1.048E+00 1.3776E+01 2.6374E+00
2.000 3.3581E+00 3.6961E-01 -1.0260E+01 1.053E+00 1.3497E+01 2.7201E+00
2.200 3.2511E+00 3.4179E-01 -1.0490E+01 1.059E+00 1.3207E+01 2.8970E+00
2.400 3.1362E+00 3.2322E-01 -1.0664E+01 1.230E+00 7.5606E+00 3.0883E+00
2.600 3.1585E+00 3.1411E-01 -1.1143E+01 1.303E+00 6.1535E+00 3.2191E+00
2.800 3.1545E+00 2.8725E-01 -1.1528E+01 1.326E+00 5.6163E+00 3.3579E+00
3.000 3.1151E+00 2.5588E-01 -1.1788E+01 1.321E+00 5.3982E+00 3.5040E+00
3.200 3.0550E+00 2.2122E-01 -1.1928E+01 1.304E+00 5.3389E+00 3.6566E+00
3.400 2.9887E+00 2.0330E-01 -1.1932E+01 1.281E+00 5.3735E+00 3.8150E+00
3.600 2.9054E+00 2.0843E-01 -1.1850E+01 1.256E+00 5.4705E+00 3.9784E+00
3.800 2.8228E+00 2.4172E-01 -1.1788E+01 1.229E+00 5.6121E+00 4.1461E+00
4.000 2.7282E+00 2.9080E-01 -1.1783E+01 1.206E+00 5.7879E+00 4.3177E+00
4.200 2.6390E+00 3.4555E-01 -1.1825E+01 1.179E+00 5.9908E+00 4.4926E+00
4.400 2.5352E+00 4.0431E-01 -1.1893E+01 1.157E+00 6.2162E+00 4.6704E+00
4.600 2.4376E+00 4.6028E-01 -1.1975E+01 1.135E+00 6.4607E+00 4.8506E+00
4.800 2.3422E+00 5.1294E-01 -1.2055E+01 1.115E+00 6.7219E+00 5.0329E+00
5.000 2.2460E+00 5.5809E-01 -1.2140E+01 1.096E+00 6.9979E+00 5.2171E+00
5.200 2.1454E+00 6.0085E-01 -1.2222E+01 1.079E+00 7.2872E+00 5.4030E+00
5.400 2.0492E+00 6.3867E-01 -1.2297E+01 1.064E+00 7.5888E+00 5.5902E+00
5.600 1.9507E+00 6.6986E-01 -1.2373E+01 1.050E+00 7.9017E+00 5.7787E+00
5.800 1.8576E+00 6.9963E-01 -1.2443E+01 1.038E+00 8.2251E+00 5.9682E+00
6.000 1.7615E+00 7.2338E-01 -1.2508E+01 1.027E+00 8.5584E+00 6.1587E+00
6.500 1.5272E+00 7.6169E-01 -1.2661E+01 1.004E+00 9.4317E+00 6.6385E+00
7.000 1.2998E+00 7.7231E-01 -1.2797E+01 9.857E-01 1.0357E+01 7.1222E+00
7.500 1.0824E+00 7.5858E-01 -1.2924E+01 9.708E-01 1.1331E+01 7.6088E+00
8.000 8.7724E-01 7.2858E-01 -1.3042E+01 9.579E-01 1.2348E+01 8.0978E+00
8.500 6.8313E-01 6.8936E-01 -1.3151E+01 9.470E-01 1.3407E+01 8.5885E+00
9.000 4.9775E-01 6.4353E-01 -1.3258E+01 9.381E-01 1.4505E+01 9.0807E+00
9.500 3.2222E-01 5.9395E-01 -1.3367E+01 9.304E-01 1.5641E+01 9.5740E+00
10.000 1.4825E-01 5.4390E-01 -1.3480E+01 9.222E-01 1.6812E+01 1.0068E+01
11.000 -1.7917E-01 4.5305E-01 -1.3702E+01 9.056E-01 1.9258E+01 1.1059E+01
12.000 -4.8336E-01 3.7567E-01 -1.3922E+01 8.938E-01 2.1832E+01 1.2051E+01
13.000 -7.6646E-01 3.1296E-01 -1.4149E+01 8.879E-01 2.4527E+01 1.3045E+01
14.000 -1.0250E+00 2.6253E-01 -1.4359E+01 8.831E-01 2.7338E+01 1.4041E+01
15.000 -1.2653E+00 2.2160E-01 -1.4577E+01 8.801E-01 3.0257E+01 1.5037E+01
16.000 -1.4894E+00 1.8953E-01 -1.4778E+01 8.793E-01 3.3281E+01 1.6034E+01
17.000 -1.6950E+00 1.6208E-01 -1.4977E+01 8.776E-01 3.6404E+01 1.7031E+01
18.000 -1.8893E+00 1.4153E-01 -1.5177E+01 8.772E-01 3.9623E+01 1.8028E+01
19.000 -2.0688E+00 1.2296E-01 -1.5346E+01 8.769E-01 4.2933E+01 1.9026E+01
20.000 -2.2337E+00 1.1112E-01 -1.5554E+01 8.754E-01 4.6332E+01 2.0025E+01
|
