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Warning: at least C1 SYM file should be there for optgeom
Aluminum nbas= 1, z= 13, nrfn= 8, rcut= 9.07, e_ref= -0.011956 Ha
rcore= 0.00 zval= 13.00 13.00
n=1 L=0 occ= 2.00 e= -55.136017Ha -1500.3280eV
n=2 L=0 occ= 2.00 e= -3.915734Ha -106.5526eV
n=2 L=1 occ= 6.00 e= -2.544879Ha -69.2497eV
n=3 L=0 occ= 2.00 e= -0.273787Ha -7.4501eV
n=3 L=1 occ= 1.00 e= -0.085494Ha -2.3264eV
n=3 L=0 occ= 0.00 e= -0.877651Ha -23.8821eV
n=3 L=1 occ= 0.00 e= -0.638658Ha -17.3788eV
n=3 L=2 occ= 0.00 e= -0.888455Ha -24.1761eV
Iron nbas= 2, z= 26, nrfn= 10, rcut= 9.07, e_ref= -0.134172 Ha
rcore= 0.00 zval= 26.00 26.00
n=1 L=0 occ= 2.00 e= -254.216093Ha -6917.5748eV
n=2 L=0 occ= 2.00 e= -29.555879Ha -804.2567eV
n=2 L=1 occ= 6.00 e= -25.542745Ha -695.0538eV
n=3 L=0 occ= 2.00 e= -3.351442Ha -91.1974eV
n=3 L=1 occ= 6.00 e= -2.178342Ha -59.2757eV
n=3 L=2 occ= 6.00 e= -0.286130Ha -7.7860eV
n=4 L=0 occ= 2.00 e= -0.189647Ha -5.1605eV
n=3 L=2 occ= 0.00 e= -1.455356Ha -39.6023eV
n=4 L=0 occ= 0.00 e= -0.906806Ha -24.6755eV
n=4 L=1 occ= 0.00 e= -0.660055Ha -17.9610eV
Symmetry orbitals C1
n norb representation
1 84 a
total number of valence orbitals: 84
molecule charge= 0.0 active electron number= 78.0
(without charge= 78.0)
spin polarization= 6.00
electron temperature= 0.050_Ha 1.36_eV 15789._K
Integration in 3d (fixed mesh): ipa= 6 f3= F
npri,iomax,iomin, thres, rmaxp, sp
0 6 1 0.00001 12.00 1.20
Integration points, checksum 0 9712 19468 78.000065
real array elements, matrices vectors etc: 4.0 MB
integer arrays : 0.3 MB
min recommended for all-incl workspace : 6.9 MB
Total memory allocated for arrays : 8.3 MB
Default spin density on atom Al( 1), L= 1 was used on start: M_s= 1.0
1 1.000 start spin density on Al( 1), L= 1 M_s= 1.0
Total Energy Binding E Cnvgnce Time Iter
Ef -3006.078159Ha -0.9945740Ha 4.57E-01 0.0m 1
Ef -3006.124976Ha -1.0413906Ha 4.01E-01 0.0m 2
Ef -3006.016702Ha -0.9331170Ha 1.60E-01 0.0m 3
Ef -3006.006076Ha -0.9224911Ha 9.17E-02 0.0m 4
Ef -3006.006748Ha -0.9231631Ha 5.41E-02 0.0m 5
Ef -3006.006584Ha -0.9229989Ha 3.34E-02 0.0m 6
Ef -3006.006836Ha -0.9232513Ha 2.25E-02 0.0m 7
Ef -3006.007033Ha -0.9234480Ha 1.62E-02 0.0m 8
Ef -3006.007096Ha -0.9235108Ha 1.16E-02 0.0m 9
Ef -3006.007063Ha -0.9234785Ha 7.51E-03 0.0m 10
Ef -3006.007049Ha -0.9234636Ha 4.41E-03 0.0m 11
Ef -3006.007056Ha -0.9234711Ha 8.83E-04 0.0m 12
Ef -3006.007055Ha -0.9234705Ha 6.51E-04 0.0m 13
Ef -3006.007054Ha -0.9234690Ha 3.00E-04 0.0m 14
Ef -3006.007054Ha -0.9234687Ha 4.52E-04 0.0m 15
Ef -3006.007053Ha -0.9234685Ha 2.24E-04 0.0m 16
Ef -3006.007053Ha -0.9234683Ha 1.26E-04 0.0m 17
Ef -3006.007053Ha -0.9234683Ha 1.02E-04 0.0m 18
Ef -3006.007053Ha -0.9234684Ha 5.52E-05 0.0m 19
Ef -3006.007053Ha -0.9234684Ha 4.14E-05 0.0m 20
Ef -3006.007053Ha -0.9234685Ha 2.43E-05 0.0m 21
Ef -3006.007053Ha -0.9234685Ha 1.47E-05 0.0m 22
Ef -3006.007053Ha -0.9234685Ha 7.11E-06 0.0m 23
Ef -3006.007053Ha -0.9234685Ha 4.69E-06 0.0m 24
Ef -3006.007053Ha -0.9234684Ha 2.69E-06 0.0m 25
Ef -3006.007053Ha -0.9234684Ha 1.19E-06 0.0m 26
Ef -3006.007053Ha -0.9234684Ha 8.11E-07 0.0m 27
Message: SCF converged
Fermi Energy -0.140616 Ha -3.826 eV up spin and -0.190269 Ha -5.177 eV -kTS_e= -0.9201246 Ha down spin
HOMO is orbital number 80
LUMO is orbital number 77
state eigenvalue occupation
(au) (ev)
1 + 1 a -254.117580 -6914.894 1.000
2 + 2 a -254.117580 -6914.894 1.000
3 - 1 a -254.116048 -6914.852 1.000
4 - 2 a -254.116048 -6914.852 1.000
5 + 3 a -55.131957 -1500.218 1.000
6 + 4 a -55.131957 -1500.218 1.000
7 - 3 a -55.130267 -1500.172 1.000
8 - 4 a -55.130267 -1500.172 1.000
9 + 5 a -29.468259 -801.872 1.000
10 + 6 a -29.468259 -801.872 1.000
11 - 5 a -29.430870 -800.855 1.000
12 - 6 a -29.430870 -800.855 1.000
13 + 7 a -25.451774 -692.578 1.000
14 + 8 a -25.451774 -692.578 1.000
15 + 9 a -25.451684 -692.576 1.000
16 + 10 a -25.451684 -692.576 1.000
17 + 11 a -25.451509 -692.571 1.000
18 + 12 a -25.451509 -692.571 1.000
19 - 7 a -25.423192 -691.801 1.000
20 - 8 a -25.423191 -691.801 1.000
21 - 9 a -25.422536 -691.783 1.000
22 - 10 a -25.422536 -691.783 1.000
23 - 11 a -25.422418 -691.779 1.000
24 - 12 a -25.422418 -691.779 1.000
25 + 13 a -3.915975 -106.559 1.000
26 + 14 a -3.915906 -106.557 1.000
27 - 13 a -3.913725 -106.498 1.000
28 - 14 a -3.913658 -106.496 1.000
29 + 15 a -3.295833 -89.684 1.000
30 + 16 a -3.292801 -89.602 1.000
31 - 15 a -3.221021 -87.648 1.000
32 - 16 a -3.217869 -87.563 1.000
33 + 17 a -2.545402 -69.264 1.000
34 + 18 a -2.545141 -69.257 1.000
35 + 19 a -2.545085 -69.255 1.000
36 + 20 a -2.544915 -69.251 1.000
37 + 21 a -2.544559 -69.241 1.000
38 + 22 a -2.544355 -69.235 1.000
39 - 17 a -2.542683 -69.190 1.000
40 - 18 a -2.542450 -69.184 1.000
41 - 19 a -2.542396 -69.182 1.000
42 - 20 a -2.542219 -69.177 1.000
43 - 21 a -2.541894 -69.168 1.000
44 - 22 a -2.541679 -69.163 1.000
45 + 23 a -2.134305 -58.077 1.000
46 + 24 a -2.123901 -57.794 1.000
47 + 25 a -2.123414 -57.781 1.000
48 + 26 a -2.122072 -57.745 1.000
49 + 27 a -2.121422 -57.727 1.000
50 + 28 a -2.116878 -57.603 1.000
51 - 23 a -2.062410 -56.121 1.000
52 - 24 a -2.050448 -55.796 1.000
53 - 25 a -2.049404 -55.767 1.000
54 - 26 a -2.048690 -55.748 1.000
55 - 27 a -2.047297 -55.710 1.000
56 - 28 a -2.043976 -55.619 1.000
57 + 29 a -0.401951 -10.938 0.995
58 - 29 a -0.380948 -10.366 0.978
59 + 30 a -0.307777 -8.375 0.966
60 + 31 a -0.297454 -8.094 0.958
61 + 32 a -0.277851 -7.561 0.940
62 - 30 a -0.271922 -7.399 0.837
63 + 33 a -0.267208 -7.271 0.926
64 + 34 a -0.257613 -7.010 0.912
65 + 35 a -0.244705 -6.659 0.889
66 + 36 a -0.243617 -6.629 0.887
67 - 31 a -0.243407 -6.623 0.743
68 + 37 a -0.230961 -6.285 0.859
69 + 38 a -0.224737 -6.115 0.843
70 - 32 a -0.221462 -6.026 0.651
71 + 39 a -0.221037 -6.015 0.833
72 + 40 a -0.219823 -5.982 0.830
73 + 41 a -0.216930 -5.903 0.821
74 - 33 a -0.209681 -5.706 0.596
75 - 34 a -0.201166 -5.474 0.554
76 - 35 a -0.197735 -5.381 0.537
77 - 36 a -0.181703 -4.944 0.457
78 - 37 a -0.180422 -4.910 0.451
79 - 38 a -0.176186 -4.794 0.430
80 + 42 a -0.173947 -4.733 0.661
81 - 39 a -0.169027 -4.599 0.395
82 - 40 a -0.153748 -4.184 0.325
83 - 41 a -0.152297 -4.144 0.319
84 + 43 a -0.135948 -3.699 0.477
85 - 42 a -0.128411 -3.494 0.225
86 - 43 a -0.109720 -2.986 0.166
87 + 44 a -0.101116 -2.752 0.312
88 + 45 a -0.098070 -2.669 0.299
89 + 46 a -0.077878 -2.119 0.222
90 + 47 a -0.077626 -2.112 0.221
91 - 44 a -0.075736 -2.061 0.092
92 - 45 a -0.072207 -1.965 0.086
93 - 46 a -0.054861 -1.493 0.062
94 - 47 a -0.051752 -1.408 0.059
95 + 48 a -0.009766 -0.266 0.068
96 + 49 a 0.013139 0.358 0.044
97 - 48 a 0.019757 0.538 0.015
98 - 49 a 0.031766 0.864 0.012
99 + 50 a 0.095389 2.596 0.009
100 + 51 a 0.100933 2.747 0.008
101 - 50 a 0.116502 3.170 0.002
102 + 52 a 0.122835 3.343 0.005
103 - 51 a 0.125217 3.407 0.002
104 + 53 a 0.126953 3.455 0.005
105 + 54 a 0.140418 3.821 0.004
106 - 52 a 0.147902 4.025 0.001
107 - 53 a 0.157117 4.275 0.001
108 - 54 a 0.159671 4.345 0.001
109 + 55 a 0.182202 4.958 0.002
110 + 56 a 0.198994 5.415 0.001
111 - 55 a 0.203699 5.543 0.000
113 + 57 a 0.225792 6.144 0.001
114 + 58 a 0.226573 6.165 0.001
115 + 59 a 0.228264 6.211 0.001
116 + 60 a 0.239299 6.512 0.001
118 + 61 a 0.247413 6.732 0.000
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[ Last edited by zzy870720z on 2011-2-21 at 08:15 ] |