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
|
Program LD1 v.4.0 starts ...
Today is 7May2008 at 10:47: 5
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
He
atomic number is 2.00
dft =PBE lsd =1 sic =1 latt =0 beta=0.20 tr2=1.0E-14
mesh =1539 r(mesh) = 100.56988 xmin = -7.00 dx = 0.00800
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 1.00) -1.8770 -0.9385 -25.5373
1 0 1S 2( 1.00) -1.8770 -0.9385 -25.5373
eps = 6.9E-15 iter = 73
Etot = -5.785260 Ry, -2.892630 Ha, -78.712459 eV
Total magnetization: 0.00 Bohr mag.
Ekin = 5.731257 Ry, 2.865628 Ha, 77.977711 eV
Encl = -13.511472 Ry, -6.755736 Ha, -183.832928 eV
Eh = 4.113936 Ry, 2.056968 Ha, 55.972940 eV
Exc = -2.118979 Ry, -1.059490 Ha, -28.830182 eV
SIC information:
Esich= -2.056968 Ry, -1.028484 Ha, -27.986470 eV
Esicxc= 2.053608 Ry, 1.026804 Ha, 27.940761 eV
Esictot= -0.003360 Ry, -0.001680 Ha, -0.045709 eV
tot-Exc= -2.115620 Ry, -1.057810 Ha, -28.784473 eV
int-Exc= -0.062012 Ry, -0.031006 Ha, -0.843712 eV
int-Eh= 2.056968 Ry, 1.028484 Ha, 27.986470 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.9236 <r2> = 1.1722 r(max) = 0.5728
s(1S/1S) = 1.000000 <r> = 0.9236 <r2> = 1.1722 r(max) = 0.5728
------------------------ End of All-electron run ------------------------
|
