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Program LD1 v.4.0 starts ...
Today is 7May2008 at 13:29:11
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
Rh
scalar relativistic calculation
atomic number is 45.00
dft = SLA PW PBE PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1491 r(mesh) = 59.93961 xmin = -7.00 dx = 0.01000
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -1693.6033 -846.8016 -23042.6441
2 0 2S 1( 2.00) -245.7815 -122.8907 -3344.0274
2 1 2P 1( 6.00) -220.2945 -110.1472 -2997.2585
3 0 3S 1( 2.00) -44.1540 -22.0770 -600.7457
3 1 3P 1( 6.00) -35.7754 -17.8877 -486.7490
4 0 4S 1( 2.00) -6.3286 -3.1643 -86.1054
4 1 4P 1( 6.00) -3.9597 -1.9799 -53.8751
3 2 3D 1(10.00) -22.3817 -11.1908 -304.5181
4 2 4D 1( 7.00) -0.6379 -0.3190 -8.6796
5 0 5S 1( 2.00) -0.3909 -0.1954 -5.3183
5 1 5P 1( 0.00) -0.0969 -0.0484 -1.3179
eps = 5.6E-15 iter = 30
Etot = -9568.052491 Ry, -4784.026245 Ha, -130179.974558 eV
Ekin = 9909.381654 Ry, 4954.690827 Ha, 134823.994003 eV
Encl = -23083.983768 Ry, -11541.991884 Ha, -314073.571670 eV
Eh = 3883.160137 Ry, 1941.580069 Ha, 52833.080544 eV
Exc = -276.610514 Ry, -138.305257 Ha, -3763.477435 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0326 <r2> = 0.0014 r(max) = 0.0211
s(1S/2S) = -0.010494
s(1S/3S) = -0.004301
s(1S/4S) = -0.001823
s(1S/5S) = -0.000521
s(2S/2S) = 1.000000 <r> = 0.1419 <r2> = 0.0237 r(max) = 0.1192
s(2S/3S) = -0.002613
s(2S/4S) = -0.001070
s(2S/5S) = -0.000304
s(2P/2P) = 1.000000 <r> = 0.1237 <r2> = 0.0187 r(max) = 0.0957
s(2P/3P) = -0.002135
s(2P/4P) = -0.000802
s(2P/5P) = -0.000155
s(3S/3S) = 1.000000 <r> = 0.3906 <r2> = 0.1746 r(max) = 0.3511
s(3S/4S) = -0.000698
s(3S/5S) = -0.000195
s(3P/3P) = 1.000000 <r> = 0.3905 <r2> = 0.1772 r(max) = 0.3442
s(3P/4P) = -0.000575
s(3P/5P) = -0.000109
s(4S/4S) = 1.000000 <r> = 0.9772 <r2> = 1.0820 r(max) = 0.8810
s(4S/5S) = -0.000114
s(4P/4P) = 1.000000 <r> = 1.0754 <r2> = 1.3253 r(max) = 0.9449
s(4P/5P) = -0.000063
s(3D/3D) = 1.000000 <r> = 0.3704 <r2> = 0.1639 r(max) = 0.2904
s(3D/4D) = -0.000332
s(4D/4D) = 1.000000 <r> = 1.5099 <r2> = 2.7976 r(max) = 1.1313
s(5S/5S) = 1.000000 <r> = 3.1135 <r2> = 11.1910 r(max) = 2.5430
s(5P/5P) = 1.000000 <r> = 4.6540 <r2> = 25.8550 r(max) = 3.5020
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.50515
Computing logarithmic derivative in 2.50515
Computing the partial wave expansion
no projector for channel: 0
---------------------- Testing the pseudopotential ----------------------
Rh
scalar relativistic calculation
atomic number is 45.00 valence charge is 9.00
dft = SLA PW PBE PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1491 r(mesh) = 59.93961 xmin = -7.00 dx = 0.01000
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
3 2 4D 1( 7.00) -0.63794 -0.63789 -0.00005
1 0 5S 1( 2.00) -0.39089 -0.39088 -0.00001
2 1 5P 1( 0.00) -0.09686 -0.09733 0.00046
eps = 3.8E-15 iter = 17
Etot = -9568.052491 Ry, -4784.026245 Ha, -130179.974558 eV
Etotps = -51.327969 Ry, -25.663984 Ha, -698.352531 eV
Ekin = 12.332306 Ry, 6.166153 Ha, 167.789552 eV
Encl = -66.422882 Ry, -33.211441 Ha, -903.729263 eV
Ehrt = 39.877779 Ry, 19.938890 Ha, 542.564782 eV
Ecxc = -17.751523 Ry, -8.875762 Ha, -241.521755 eV
(Ecc = -7.473525 Ry, -3.736763 Ha, -101.682482 eV)
Epseu= -19.363649 Ry, -9.681825 Ha, -263.455847 eV
---------------------- End of pseudopotential test ----------------------
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