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Program LD1 v.4.0 starts ...
Today is 7May2008 at 10:47: 3
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
Ar
atomic number is 18.00
dft =LDA lsd =1 sic =1 latt =0 beta=0.30 tr2=1.0E-14
mesh =1687 r(mesh) = 99.24864 xmin = -6.00 dx = 0.00800
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 1.00) -236.5834 -118.2917 -3218.8812
2 0 2S 1( 1.00) -23.1882 -11.5941 -315.4919
2 1 2P 1( 3.00) -18.8248 -9.4124 -256.1249
3 0 3S 1( 1.00) -2.2210 -1.1105 -30.2187
3 1 3P 1( 3.00) -1.1586 -0.5793 -15.7632
1 0 1S 2( 1.00) -236.5834 -118.2917 -3218.8812
2 0 2S 2( 1.00) -23.1882 -11.5941 -315.4919
2 1 2P 2( 3.00) -18.8248 -9.4124 -256.1249
3 0 3S 2( 1.00) -2.2210 -1.1105 -30.2187
3 1 3P 2( 3.00) -1.1586 -0.5793 -15.7632
eps = 6.7E-15 iter = 44
Etot = -1056.854100 Ry, -528.427050 Ha, -14379.231304 eV
Total magnetization: 0.00 Bohr mag.
Ekin = 1055.678489 Ry, 527.839244 Ha, 14363.236297 eV
Encl = -2512.915867 Ry, -1256.457933 Ha, -34189.959130 eV
Eh = 464.001471 Ry, 232.000735 Ha, 6313.061064 eV
Exc = -63.618193 Ry, -31.809097 Ha, -865.569535 eV
SIC information:
Esich= -45.328235 Ry, -22.664118 Ha, -616.722003 eV
Esicxc= 40.341087 Ry, 20.170544 Ha, 548.868403 eV
Esictot= -4.987148 Ry, -2.493574 Ha, -67.853601 eV
tot-Exc= -58.631045 Ry, -29.315522 Ha, -797.715934 eV
int-Exc= -18.289958 Ry, -9.144979 Ha, -248.847532 eV
int-Eh= 418.673235 Ry, 209.336618 Ha, 5696.339061 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0861 <r2> = 0.0099 r(max) = 0.0565
s(1S/2S) = 0.004037
s(1S/3S) = 0.001015
s(2S/2S) = 1.000000 <r> = 0.4182 <r2> = 0.2075 r(max) = 0.3415
s(2S/3S) = 0.003320
s(2P/2P) = 1.000000 <r> = 0.3763 <r2> = 0.1758 r(max) = 0.2819
s(2P/3P) = 0.008009
s(3S/3S) = 1.000000 <r> = 1.4177 <r2> = 2.3464 r(max) = 1.1801
s(3P/3P) = 1.000000 <r> = 1.6636 <r2> = 3.3385 r(max) = 1.2887
s(1S/1S) = 1.000000 <r> = 0.0861 <r2> = 0.0099 r(max) = 0.0565
s(1S/2S) = 0.004037
s(1S/3S) = 0.001015
s(2S/2S) = 1.000000 <r> = 0.4182 <r2> = 0.2075 r(max) = 0.3415
s(2S/3S) = 0.003320
s(2P/2P) = 1.000000 <r> = 0.3763 <r2> = 0.1758 r(max) = 0.2819
s(2P/3P) = 0.008009
s(3S/3S) = 1.000000 <r> = 1.4177 <r2> = 2.3464 r(max) = 1.1801
s(3P/3P) = 1.000000 <r> = 1.6636 <r2> = 3.3385 r(max) = 1.2887
------------------------ End of All-electron run ------------------------
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