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Program LD1 v.4.0 starts ...
Today is 7May2008 at 10:47: 7
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
Mg
dirac relativistic calculation
atomic number is 12.00
dft =SL1-NOC lsd =0 sic =0 latt =1 beta=0.50 tr2=1.0E-14
mesh = 645 r(mesh) = 81.05220 xmin = -6.00 dx = 0.02000
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) -95.1448 -47.5724 -1294.5109
2 0 0.5 2S 1( 2.00) -6.5757 -3.2879 -89.4670
2 1 0.5 2P 1( 2.00) -4.1567 -2.0783 -56.5542
2 1 1.5 2P 1( 4.00) -4.1332 -2.0666 -56.2345
3 0 0.5 3S 1( 2.00) -0.5062 -0.2531 -6.8868
Averaged results
1 0 1S 1( 2.00) -95.1448 -47.5724 -1294.5109
2 0 2S 1( 2.00) -6.5757 -3.2879 -89.4670
2 1 2P 1( 6.00) -4.1410 -2.0705 -56.3410
3 0 3S 1( 2.00) -0.5062 -0.2531 -6.8868
eps = 6.8E-15 iter = 11
Etot = -412.002392 Ry, -206.001196 Ha, -5605.577625 eV
Ekin = 412.932906 Ry, 206.466453 Ha, 5618.237909 eV
Encl = -977.667430 Ry, -488.833715 Ha, -13301.841863 eV
Eh = 197.688585 Ry, 98.844292 Ha, 2689.689985 eV
Exc = -44.956453 Ry, -22.478227 Ha, -611.663656 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.1297 <r2> = 0.0227 r(max) = 0.0850
s(1S/2S) = 0.000000
s(1S/3S) = 0.000000
s(2S/2S) = 1.000000 <r> = 0.6804 <r2> = 0.5560 r(max) = 0.5353
s(2S/3S) = 0.000000
s(2P/2P) = 1.000000 <r> = 0.6579 <r2> = 0.5523 r(max) = 0.4654
s(2P/2P) = 1.000000 <r> = 0.6600 <r2> = 0.5558 r(max) = 0.4654
s(3S/3S) = 1.000000 <r> = 3.1240 <r2> = 11.6047 r(max) = 2.3991
------------------------ End of All-electron run ------------------------
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