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Janboma

捐助贵宾 (小有名气)

应助: 0 (幼儿园)
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虫号: 1015267

[交流] 看不懂Dmol的输出文件，大虾指导一下！

Copper    nbas=  1, z=  29, nrfn= 10, rcut=  8.31, e_ref= -0.014076 Ha
Copper    nbas=  1, z=  29, nrfn= 10, rcut=  8.31, e_ref= -0.014076 Ha
n=1  L=0  occ= 2.00 e= -319.809355Ha    -8702.4590eV
n=2  L=0  occ= 2.00 e=    -39.447689Ha    -1073.4267eV
n=2  L=1  occ= 6.00 e=    -34.502366Ha    -938.8575eV
n=3  L=0  occ= 2.00 e=    -4.217077Ha    -114.7526eV
n=3  L=1  occ= 6.00 e=    -2.641807Ha    -71.8873eV
n=3  L=2  occ=10.00 e=    -0.176264Ha       -4.7964eV
n=4  L=0  occ= 1.00 e=    -0.158918Ha       -4.3244eV
n=3  L=2  occ= 0.00 e=    -1.092964Ha    -29.7411eV
n=4  L=0  occ= 0.00 e=    -0.824837Ha    -22.4450eV
n=4  L=1  occ= 0.00 e=    -0.567156Ha    -15.4331eV

为什么后面三条的能量反而低？

Symmetry orbitals  oh  ! nsym ihmi icax nfmt ipr
n  norb representation
1    5       a1g.1
2    2       eg.1
3    2       eg.2
4    2       t2g.1
5    2       t2g.2
6    2       t2g.3
7    3       t1u.1
8    3       t1u.2
9    3       t1u.3
  total number of valence orbitals:    24

为什么是24条轨道？

state                      eigenvalue       occupation
                           (au)       (ev)

1 + 1 a1g.1 -319.811110    -8702.507    1.000
2 - 1 a1g.1 -319.810025    -8702.477    1.000
3 - 2 a1g.1 -39.449648    -1073.480    1.000
4 + 2 a1g.1 -39.448194    -1073.440    1.000
5 - 1 t1u.1 -34.504016    -938.902    1.000
6 - 1 t1u.2 -34.504016    -938.902    1.000
7 - 1 t1u.3 -34.504016    -938.902    1.000
8 + 1 t1u.1 -34.503132    -938.878    1.000
9 + 1 t1u.3 -34.503132    -938.878    1.000
10 + 1 t1u.2 -34.503132    -938.878    1.000
11 - 3 a1g.1    -4.219374    -114.815    1.000
12 + 3 a1g.1    -4.217645    -114.768    1.000
13 - 2 t1u.1    -2.643742    -71.940    1.000
14 - 2 t1u.3    -2.643742    -71.940    1.000
15 - 2 t1u.2    -2.643742    -71.940    1.000
16 + 2 t1u.1    -2.642709    -71.912    1.000
17 + 2 t1u.2    -2.642709    -71.912    1.000
18 + 2 t1u.3    -2.642709    -71.912    1.000
19 + 1 t2g.1    -0.180670       -4.916    1.000
20 + 1 t2g.2    -0.180670       -4.916    1.000
21 + 1 t2g.3    -0.180670       -4.916    1.000
22 + 1 eg.1    -0.180670       -4.916    1.000
23 + 1 eg.2    -0.180670       -4.916    1.000
24 + 4 a1g.1    -0.178880       -4.868    1.000
25 - 1 t2g.1    -0.174301       -4.743    1.000
26 - 1 t2g.2    -0.174301       -4.743    1.000
27 - 1 t2g.3    -0.174301       -4.743    1.000
28 - 1 eg.1    -0.174301       -4.743    1.000
29 - 1 eg.2    -0.174301       -4.743    1.000
30 - 4 a1g.1    -0.141954       -3.863    0.000
31 + 3 t1u.1    0.041357       1.125    0.000
32 + 3 t1u.2    0.041357       1.125    0.000
33 + 3 t1u.3    0.041357       1.125    0.000
34 - 3 t1u.1    0.080174       2.182    0.000
35 - 3 t1u.2    0.080174       2.182    0.000
36 - 3 t1u.3    0.080174       2.182    0.000
37 + 5 a1g.1    0.285851       7.778    0.000
38 - 5 a1g.1    0.305067       8.301    0.000
39 + 2 eg.1    0.366026       9.960    0.000
40 + 2 eg.2    0.366026       9.960    0.000
41 + 2 t2g.1    0.366026       9.960    0.000
42 + 2 t2g.2    0.366026       9.960    0.000
43 + 2 t2g.3    0.366026       9.960    0.000
44 - 2 eg.1    0.397778       10.824    0.000
45 - 2 eg.2    0.397778       10.824    0.000
46 - 2 t2g.1    0.397778       10.824    0.000
47 - 2 t2g.2    0.397778       10.824    0.000
48 - 2 t2g.3    0.397778       10.824    0.000

第二列是指自旋方向？第三列是指什么？

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