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 +                                                                       
     dirac relativistic calculation

     atomic number is 29.00
     dft =SL1-NOC   lsd =0 sic =0 latt =1  beta=0.20 tr2=1.0E-14
     mesh =1747 r(mesh) =  99.55439 xmin = -6.00 dx = 0.00800
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -658.0725      -329.0362     -8953.5316
     2 0 0.5 2S 1( 2.00)       -80.5576       -40.2788     -1096.0418
     2 1 0.5 2P 1( 2.00)       -71.1799       -35.5899      -968.4516
     2 1 1.5 2P 1( 4.00)       -69.6253       -34.8126      -947.3000
     3 0 0.5 3S 1( 2.00)        -9.6409        -4.8205      -131.1717
     3 1 0.5 3P 1( 2.00)        -6.6446        -3.3223       -90.4044
     3 1 1.5 3P 1( 4.00)        -6.4469        -3.2235       -87.7150
     3 2 1.5 3D 1( 4.00)        -1.4622        -0.7311       -19.8939
     3 2 2.5 3D 1( 6.00)        -1.4394        -0.7197       -19.5845
     Averaged results
     1 0     1S 1( 2.00)      -658.0725      -329.0362     -8953.5316
     2 0     2S 1( 2.00)       -80.5576       -40.2788     -1096.0418
     2 1     2P 1( 6.00)       -70.1435       -35.0717      -954.3505
     3 0     3S 1( 2.00)        -9.6409        -4.8205      -131.1717
     3 1     3P 1( 6.00)        -6.5128        -3.2564       -88.6115
     3 2     3D 1(10.00)        -1.4485        -0.7243       -19.7083

     eps = 7.8E-15  iter = 29
 
     Etot =   -3361.967225 Ry,   -1680.983613 Ha,  -45741.890346 eV

     Ekin =    3421.832249 Ry,    1710.916125 Ha,   46556.395419 eV
     Encl =   -8047.906080 Ry,   -4023.953040 Ha, -109497.330808 eV
     Eh   =    1454.449793 Ry,     727.224897 Ha,   19788.795815 eV
     Exc  =    -190.343188 Ry,     -95.171594 Ha,   -2589.750772 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0520  <r2> =    0.0036  r(max) =   0.0339
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000  <r> =   0.2333  <r2> =    0.0643  r(max) =   0.1957
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000  <r> =   0.2020  <r2> =    0.0502  r(max) =   0.1552
     s(2P/3P) =  0.000000
     s(2P/2P) =  1.000000  <r> =   0.2053  <r2> =    0.0517  r(max) =   0.1577
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000  <r> =   0.7047  <r2> =    0.5742  r(max) =   0.6094
     s(3P/3P) =  1.000000  <r> =   0.7304  <r2> =    0.6307  r(max) =   0.6045
     s(3P/3P) =  1.000000  <r> =   0.7409  <r2> =    0.6490  r(max) =   0.6143
     s(3D/3D) =  1.000000  <r> =   0.9444  <r2> =    1.2137  r(max) =   0.5855
     s(3D/3D) =  1.000000  <r> =   0.9529  <r2> =    1.2378  r(max) =   0.5902

     ------------------------ End of All-electron run ------------------------