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Program LD1 v.4.0 starts ...
Today is 7May2008 at 10:47: 4
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
F
scalar relativistic calculation
atomic number is 9.00
dft =LDA lsd =1 sic =1 latt =0 beta=0.20 tr2=1.0E-14
mesh =1601 r(mesh) = 99.76081 xmin = -6.00 dx = 0.00800
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 1.00) -52.7206 -26.3603 -717.3008
2 0 2S 1( 1.00) -2.8381 -1.4190 -38.6137
2 1 2P 1( 3.00) -1.5041 -0.7521 -20.4644
1 0 1S 2( 1.00) -52.6640 -26.3320 -716.5297
2 0 2S 2( 1.00) -2.7162 -1.3581 -36.9560
2 1 2P 2( 2.00) -1.3724 -0.6862 -18.6727
eps = 2.8E-15 iter = 58
Etot = -200.174383 Ry, -100.087192 Ha, -2723.510989 eV
Total magnetization: 1.00 Bohr mag.
Ekin = 200.023981 Ry, 100.011991 Ha, 2721.464665 eV
Encl = -479.088721 Ry, -239.544361 Ha, -6518.333552 eV
Eh = 100.121087 Ry, 50.060543 Ha, 1362.216665 eV
Exc = -21.230730 Ry, -10.615365 Ha, -288.858767 eV
SIC information:
Esich= -16.844930 Ry, -8.422465 Ha, -229.186930 eV
Esicxc= 15.058399 Ry, 7.529200 Ha, 204.879941 eV
Esictot= -1.786531 Ry, -0.893265 Ha, -24.306989 eV
tot-Exc= -19.444199 Ry, -9.722099 Ha, -264.551778 eV
int-Exc= -4.385799 Ry, -2.192900 Ha, -59.671837 eV
int-Eh= 83.276157 Ry, 41.638078 Ha, 1133.029735 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1760 <r2> = 0.0417 r(max) = 0.1147
s(1S/2S) = 0.007235
s(2S/2S) = 1.000000 <r> = 1.0081 <r2> = 1.2381 r(max) = 0.7701
s(2P/2P) = 1.000000 <r> = 1.0643 <r2> = 1.4922 r(max) = 0.6996
s(1S/1S) = 1.000000 <r> = 0.1758 <r2> = 0.0416 r(max) = 0.1147
s(1S/2S) = 0.007130
s(2S/2S) = 1.000000 <r> = 1.0199 <r2> = 1.2702 r(max) = 0.7701
s(2P/2P) = 1.000000 <r> = 1.0980 <r2> = 1.5997 r(max) = 0.7109
------------------------ End of All-electron run ------------------------
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