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Program LD1 v.4.0 starts ...
Today is 7May2008 at 13:29:10
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
S
scalar relativistic calculation
atomic number is 16.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh = 475 r(mesh) = 58.99256 xmin = -5.00 dx = 0.02500
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -176.1669 -88.0834 -2396.8722
2 0 2S 1( 2.00) -15.4913 -7.7457 -210.7701
2 1 2P 1( 6.00) -11.5040 -5.7520 -156.5201
3 0 3S 1( 2.00) -1.2702 -0.6351 -17.2818
3 1 3P 1( 4.00) -0.5228 -0.2614 -7.1124
eps = 6.5E-15 iter = 22
Etot = -795.601878 Ry, -397.800939 Ha, -10824.714055 eV
Ekin = 797.903976 Ry, 398.951988 Ha, 10856.035693 eV
Encl = -1899.302245 Ry, -949.651122 Ha, -25841.321222 eV
Eh = 354.213519 Ry, 177.106760 Ha, 4819.320018 eV
Exc = -48.417129 Ry, -24.208565 Ha, -658.748544 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0972 <r2> = 0.0127 r(max) = 0.0641
s(1S/2S) = -0.001060
s(1S/3S) = -0.000329
s(2S/2S) = 1.000000 <r> = 0.4811 <r2> = 0.2755 r(max) = 0.3877
s(2S/3S) = -0.000170
s(2P/2P) = 1.000000 <r> = 0.4434 <r2> = 0.2461 r(max) = 0.3254
s(2P/3P) = -0.000119
s(3S/3S) = 1.000000 <r> = 1.6940 <r2> = 3.3478 r(max) = 1.4225
s(3P/3P) = 1.000000 <r> = 2.0724 <r2> = 5.1847 r(max) = 1.6119
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.49675
Computing logarithmic derivative in 2.49675
Computing the partial wave expansion
no projector for channel: 0
no projector for channel: 1
no projector for channel: 2
---------------------- Testing the pseudopotential ----------------------
S
scalar relativistic calculation
atomic number is 16.00 valence charge is 6.00
dft =LDA lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh = 475 r(mesh) = 58.99256 xmin = -5.00 dx = 0.02500
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -1.27019 -1.26940 -0.00079
2 1 3P 1( 4.00) -0.52275 -0.52284 0.00009
eps = 6.7E-15 iter = 9
Etot = -795.601878 Ry, -397.800939 Ha, -10824.714055 eV
Etotps = -20.149512 Ry, -10.074756 Ha, -274.148050 eV
Ekin = 7.290721 Ry, 3.645360 Ha, 99.195300 eV
Encl = -44.934122 Ry, -22.467061 Ha, -611.359826 eV
Ehrt = 16.763849 Ry, 8.381925 Ha, 228.083771 eV
Ecxc = -4.073111 Ry, -2.036556 Ha, -55.417494 eV
Epseu= 4.803151 Ry, 2.401576 Ha, 65.350198 eV
---------------------- End of pseudopotential test ----------------------
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