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
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
|
Program LD1 v.4.0 starts ...
Today is 7May2008 at 10:51:23
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
O
atomic number is 8.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.7973 -18.8987 -514.2587
2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9147
2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378
eps = 2.5E-15 iter = 15
Etot = -149.890997 Ry, -74.945498 Ha, -2039.370728 eV
Ekin = 149.468653 Ry, 74.734327 Ha, 2033.624452 eV
Encl = -355.645040 Ry, -177.822520 Ha, -4838.796853 eV
Eh = 72.821009 Ry, 36.410504 Ha, 990.780210 eV
Exc = -16.535619 Ry, -8.267809 Ha, -224.978537 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
------------------------ End of All-electron run ------------------------
--------------------- Generating US pseudopotential ---------------------
Generating local pot.: lloc=2, matching radius rcloc = 1.4000
Wfc 2S rcut= 1.413 Estimated cut-off energy= 64.20 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2S rcutus= 1.683 Estimated cut-off energy= 17.92 Ry
Wfc 2S rcut= 1.413 Estimated cut-off energy= 79.41 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2S rcutus= 1.683 Estimated cut-off energy= 33.87 Ry
Wfc 2P rcut= 1.413 Estimated cut-off energy= 88.65 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2P rcutus= 1.683 Estimated cut-off energy= 28.04 Ry
Wfc 2P rcut= 1.413 Estimated cut-off energy= 92.81 Ry
This function has 0 nodes for 0 < r < 1.413
Wfc-us 2P rcutus= 1.683 Estimated cut-off energy= 35.27 Ry
The bmat matrix
1.59587 1.62658 0.00000 0.00000
1.40953 1.32775 0.00000 0.00000
0.00000 0.00000 -0.42976 -0.34801
0.00000 0.00000 -0.22142 -0.18865
The bmat + epsilon qq matrix
1.70454 1.62057 0.00000 0.00000
1.62080 1.32047 0.00000 0.00000
0.00000 0.00000 -0.60782 -0.33915
0.00000 0.00000 -0.33913 -0.18279
The qq matrix
-0.06182 -0.12020 0.00000 0.00000
-0.12020 -0.14557 0.00000 0.00000
0.00000 0.00000 0.26804 0.17720
0.00000 0.00000 0.17720 0.11737
The ddd matrix
1.07877 0.52233 0.00000 0.00000
0.52233 -0.01764 0.00000 0.00000
0.00000 0.00000 1.48278 1.06450
0.00000 0.00000 1.06450 0.76086
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
O
atomic number is 8.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -37.7973 -18.8987 -514.2587
2 0 2S 1( 2.00) -1.7577 -0.8788 -23.9147
2 1 2P 1( 4.00) -0.6643 -0.3321 -9.0378
eps = 2.5E-15 iter = 15
Etot = -149.890997 Ry, -74.945498 Ha, -2039.370728 eV
Ekin = 149.468653 Ry, 74.734327 Ha, 2033.624452 eV
Encl = -355.645040 Ry, -177.822520 Ha, -4838.796853 eV
Eh = 72.821009 Ry, 36.410504 Ha, 990.780210 eV
Exc = -16.535619 Ry, -8.267809 Ha, -224.978537 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1997 <r2> = 0.0539 r(max) = 0.1298
s(1S/2S) = 0.000000
s(2S/2S) = 1.000000 <r> = 1.1407 <r2> = 1.5839 r(max) = 0.8677
s(2P/2P) = 1.000000 <r> = 1.2656 <r2> = 2.1371 r(max) = 0.8151
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 1.49455
Computing logarithmic derivative in 1.49455
Computing the partial wave expansion
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
O
atomic number is 8.00 valence charge is 6.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14
mesh =1095 r(mesh) = 99.04343 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 2S 1( 2.00) -1.75770 -1.75770 0.00000
2 1 2P 1( 4.00) -0.66426 -0.66426 0.00000
eps = 8.3E-16 iter = 1
Etot = -149.890997 Ry, -74.945498 Ha, -2039.370728 eV
Etotps = -31.376744 Ry, -15.688372 Ha, -426.902319 eV
Ekin = 11.635087 Ry, 5.817544 Ha, 158.303414 eV
Encl = -71.745402 Ry, -35.872701 Ha, -976.145834 eV
Ehrt = 27.107997 Ry, 13.553999 Ha, 368.823058 eV
Ecxc = -6.463074 Ry, -3.231537 Ha, -87.934594 eV
Epseu= 8.088647 Ry, 4.044323 Ha, 110.051637 eV
---------------------- End of pseudopotential test ----------------------
|
