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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 ----------------------------
H
atomic number is 1.00
dft =PW91 lsd =0 sic =1 latt =0 beta=0.20 tr2=1.0E-14
mesh =1451 r(mesh) = 99.48432 xmin = -7.00 dx = 0.00800
1 Ry = 13.60569193 eV
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 1.00) -1.0000 -0.5000 -13.6057
eps = 7.7E-16 iter = 78
Etot = -1.000000 Ry, -0.500000 Ha, -13.605691 eV
Ekin = 1.000000 Ry, 0.500000 Ha, 13.605692 eV
Encl = -2.000000 Ry, -1.000000 Ha, -27.211383 eV
Eh = 0.625000 Ry, 0.312500 Ha, 8.503557 eV
Exc = -0.625000 Ry, -0.312500 Ha, -8.503557 eV
SIC information:
Esich= -0.625000 Ry, -0.312500 Ha, -8.503557 eV
Esicxc= 0.540575 Ry, 0.270288 Ha, 7.354903 eV
Esictot= -0.084425 Ry, -0.042212 Ha, -1.148655 eV
tot-Exc= -0.540575 Ry, -0.270288 Ha, -7.354903 eV
int-Exc= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
int-Eh= 0.000000 Ry, 0.000000 Ha, 0.000000 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 1.5000 <r2> = 3.0000 r(max) = 1.0000
------------------------ End of All-electron run ------------------------
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