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Program LD1 v.4.0 starts ...
Today is 7May2008 at 10:47: 6
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
Cu +
atomic number is 29.00
dft =NOX-NOC lsd =0 sic =1 latt =0 beta=0.20 tr2=1.0E-14
mesh =1747 r(mesh) = 99.55439 xmin = -6.00 dx = 0.00800
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -657.9155 -328.9578 -8951.3956
2 0 2S 1( 2.00) -78.4765 -39.2382 -1067.7265
2 1 2P 1( 6.00) -69.8652 -34.9326 -950.5642
3 0 3S 1( 2.00) -8.9908 -4.4954 -122.3254
3 1 3P 1( 6.00) -6.0808 -3.0404 -82.7341
3 2 3D 1(10.00) -1.1993 -0.5996 -16.3172
eps = 2.6E-15 iter = 78
Etot = -3235.783850 Ry, -1617.891925 Ha, -44025.078221 eV
Ekin = 3235.783853 Ry, 1617.891927 Ha, 44025.078258 eV
Encl = -7748.917002 Ry, -3874.458501 Ha, -105429.377520 eV
Eh = 1364.767724 Ry, 682.383862 Ha, 18568.609204 eV
Exc = -87.418425 Ry, -43.709213 Ha, -1189.388163 eV
SIC information:
Esich= -87.418425 Ry, -43.709213 Ha, -1189.388163 eV
Esicxc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
Esictot= -87.418425 Ry, -43.709213 Ha, -1189.388163 eV
tot-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
int-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
int-Eh= 1277.349298 Ry, 638.674649 Ha, 17379.221041 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0527 <r2> = 0.0037 r(max) = 0.0348
s(1S/2S) = 0.007392
s(1S/3S) = 0.002567
s(2S/2S) = 1.000000 <r> = 0.2411 <r2> = 0.0684 r(max) = 0.2020
s(2S/3S) = 0.011427
s(2P/2P) = 1.000000 <r> = 0.2090 <r2> = 0.0535 r(max) = 0.1602
s(2P/3P) = 0.015716
s(3S/3S) = 1.000000 <r> = 0.7346 <r2> = 0.6248 r(max) = 0.6343
s(3P/3P) = 1.000000 <r> = 0.7705 <r2> = 0.7039 r(max) = 0.6343
s(3D/3D) = 1.000000 <r> = 1.1147 <r2> = 1.7449 r(max) = 0.6192
------------------------ End of All-electron run ------------------------
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