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
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
|
Program LD1 v.4.0 starts ...
Today is 7May2008 at 13:29:13
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
Ga
dirac relativistic calculation
atomic number is 31.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1137 r(mesh) = 117.45001 xmin = -6.00 dx = 0.01250
1 Ry = 13.60569193 eV, c = 137.03599966
n l j nl e(Ry) e(Ha) e(eV)
Spin orbit split results
1 0 0.5 1S 1( 2.00) -750.2589 -375.1295 -10207.7920
2 0 0.5 2S 1( 2.00) -92.5777 -46.2889 -1259.5839
2 1 0.5 2P 1( 2.00) -82.0483 -41.0242 -1116.3242
2 1 1.5 2P 1( 4.00) -80.0201 -40.0101 -1088.7294
3 0 0.5 3S 1( 2.00) -10.8326 -5.4163 -147.3845
3 1 0.5 3P 1( 2.00) -7.4290 -3.7145 -101.0773
3 1 1.5 3P 1( 4.00) -7.1615 -3.5807 -97.4372
3 2 1.5 3D 1( 4.00) -1.4461 -0.7231 -19.6753
3 2 2.5 3D 1( 6.00) -1.4121 -0.7060 -19.2121
4 0 0.5 4S 1( 2.00) -0.6742 -0.3371 -9.1733
4 1 0.5 4P 1( 0.33) -0.2073 -0.1037 -2.8205
4 1 1.5 4P 1( 0.67) -0.1983 -0.0992 -2.6986
Averaged results
1 0 1S 1( 2.00) -750.2589 -375.1295 -10207.7920
2 0 2S 1( 2.00) -92.5777 -46.2889 -1259.5839
2 1 2P 1( 6.00) -80.6962 -40.3481 -1097.9277
3 0 3S 1( 2.00) -10.8326 -5.4163 -147.3845
3 1 3P 1( 6.00) -7.2507 -3.6253 -98.6505
3 2 3D 1(10.00) -1.4257 -0.7128 -19.3974
4 0 4S 1( 2.00) -0.6742 -0.3371 -9.1733
4 1 4P 1( 1.00) -0.2013 -0.1007 -2.7393
eps = 2.5E-15 iter = 27
Etot = -3882.398252 Ry, -1941.199126 Ha, -52822.714572 eV
Ekin = 3957.995536 Ry, 1978.997768 Ha, 53851.267920 eV
Encl = -9373.786625 Ry, -4686.893313 Ha, -127536.853045 eV
Eh = 1678.728459 Ry, 839.364230 Ha, 22840.262248 eV
Exc = -145.335622 Ry, -72.667811 Ha, -1977.391695 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0487 <r2> = 0.0032 r(max) = 0.0319
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(1S/4S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.2180 <r2> = 0.0561 r(max) = 0.1833
s(2S/3S) = 0.000000
s(2S/4S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.1885 <r2> = 0.0436 r(max) = 0.1446
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.1920 <r2> = 0.0452 r(max) = 0.1482
s(2P/3P) = 0.000000
s(2P/4P) = 0.000000
s(3S/3S) = 1.000000 <r> = 0.6530 <r2> = 0.4928 r(max) = 0.5647
s(3S/4S) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.6726 <r2> = 0.5343 r(max) = 0.5647
s(3P/4P) = 0.000000
s(3P/3P) = 1.000000 <r> = 0.6835 <r2> = 0.5518 r(max) = 0.5718
s(3P/4P) = 0.000000
s(3D/3D) = 1.000000 <r> = 0.8074 <r2> = 0.8561 r(max) = 0.5305
s(3D/3D) = 1.000000 <r> = 0.8139 <r2> = 0.8707 r(max) = 0.5305
s(4S/4S) = 1.000000 <r> = 2.3306 <r2> = 6.3265 r(max) = 1.8748
s(4P/4P) = 1.000000 <r> = 3.3286 <r2> = 13.3730 r(max) = 2.4993
s(4P/4P) = 1.000000 <r> = 3.3961 <r2> = 13.9205 r(max) = 2.5307
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.51502
Computing logarithmic derivative in 2.51502
Computing the partial wave expansion
no projector for channel: 0
no projector for channel: 1
no projector for channel: 1
---------------------- Testing the pseudopotential ----------------------
Ga
dirac relativistic calculation
atomic number is 31.00 valence charge is 3.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1137 r(mesh) = 117.45001 xmin = -6.00 dx = 0.01250
n l j nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 0.5 4S 1( 2.00) -0.67423 -0.67422 -0.00001
2 1 0.5 4P 1( 0.33) -0.20731 -0.20729 -0.00001
2 1 1.5 4P 1( 0.67) -0.19835 -0.19834 -0.00001
eps = 8.1E-15 iter = 6
Etot = -3882.398252 Ry, -1941.199126 Ha, -52822.714572 eV
Etotps = -4.251064 Ry, -2.125532 Ha, -57.838667 eV
Ekin = 1.429341 Ry, 0.714670 Ha, 19.447167 eV
Encl = -8.103132 Ry, -4.051566 Ha, -110.248718 eV
Ehrt = 3.076981 Ry, 1.538491 Ha, 41.864461 eV
Ecxc = -1.244273 Ry, -0.622137 Ha, -16.929198 eV
Epseu= 0.590019 Ry, 0.295010 Ha, 8.027622 eV
---------------------- End of pseudopotential test ----------------------
|
