Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:51:24 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     Al                                                                         

     atomic number is 13.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -110.3120       -55.1560     -1500.8716
     2 0     2S 1( 2.00)        -7.8681        -3.9341      -107.0515
     2 1     2P 1( 6.00)        -5.1266        -2.5633       -69.7510
     3 0     3S 1( 2.00)        -0.5742        -0.2871        -7.8122
     3 1     3P 1( 1.00)        -0.2055        -0.1028        -2.7965

     eps = 7.6E-15  iter = 12
 
     Etot =    -482.618012 Ry,    -241.309006 Ha,   -6566.351986 eV

     Ekin =     481.327863 Ry,     240.663932 Ha,    6548.798628 eV
     Encl =   -1154.410176 Ry,    -577.205088 Ha,  -15706.549216 eV
     Eh   =     225.339070 Ry,     112.669535 Ha,    3065.893972 eV
     Exc  =     -34.874769 Ry,     -17.437385 Ha,    -474.495370 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.1210  <r2> =    0.0197  r(max) =   0.0789
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000  <r> =   0.6310  <r2> =    0.4777  r(max) =   0.5016
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000  <r> =   0.6051  <r2> =    0.4661  r(max) =   0.4264
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000  <r> =   2.5388  <r2> =    7.5466  r(max) =   2.0597
     s(3P/3P) =  1.000000  <r> =   3.4362  <r2> =   14.2348  r(max) =   2.6447

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


     --------------------- Generating NC pseudopotential ---------------------


      Generating local pot.: lloc=2, matching radius rcloc =   2.1000


      Wfc   3S  rcut= 2.612  Estimated cut-off energy=       18.52 Ry
      This function has    0 nodes for 0 < r <    2.612


      Wfc   3P  rcut= 2.887  Estimated cut-off energy=       20.94 Ry
      This function has    0 nodes for 0 < r <    2.887

      The bmat matrix
     0.42533     0.00000
     0.00000     0.14542

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     Al                                                                         

     atomic number is 13.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -110.3120       -55.1560     -1500.8716
     2 0     2S 1( 2.00)        -7.8681        -3.9341      -107.0515
     2 1     2P 1( 6.00)        -5.1266        -2.5633       -69.7510
     3 0     3S 1( 2.00)        -0.5742        -0.2871        -7.8122
     3 1     3P 1( 1.00)        -0.2055        -0.1028        -2.7965

     eps = 7.6E-15  iter = 12
 
     Etot =    -482.618012 Ry,    -241.309006 Ha,   -6566.351986 eV

     Ekin =     481.327863 Ry,     240.663932 Ha,    6548.798628 eV
     Encl =   -1154.410176 Ry,    -577.205088 Ha,  -15706.549216 eV
     Eh   =     225.339070 Ry,     112.669535 Ha,    3065.893972 eV
     Exc  =     -34.874769 Ry,     -17.437385 Ha,    -474.495370 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.1210  <r2> =    0.0197  r(max) =   0.0789
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(2S/2S) =  1.000000  <r> =   0.6310  <r2> =    0.4777  r(max) =   0.5016
     s(2S/3S) =  0.000000
     s(2P/2P) =  1.000000  <r> =   0.6051  <r2> =    0.4661  r(max) =   0.4264
     s(2P/3P) =  0.000000
     s(3S/3S) =  1.000000  <r> =   2.5388  <r2> =    7.5466  r(max) =   2.0597
     s(3P/3P) =  1.000000  <r> =   3.4362  <r2> =   14.2348  r(max) =   2.6447

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

     Computing logarithmic derivative in   2.40806
     Computing logarithmic derivative in   2.40806
     Computing the partial wave expansion 
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     Al                                                                         

     atomic number is 13.00   valence charge is  3.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1135 r(mesh) = 100.48924 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -0.57419       -0.57419        0.00000
     2 1     3P   1( 1.00)       -0.20554       -0.20554        0.00000

     eps = 1.7E-20  iter =  1
 
     Etot =    -482.618012 Ry,    -241.309006 Ha,   -6566.351986 eV
     Etotps =    -3.885009 Ry,      -1.942504 Ha,     -52.858229 eV

     Ekin =       1.274073 Ry,       0.637036 Ha,      17.334644 eV
     Encl =      -7.865800 Ry,      -3.932900 Ha,    -107.019657 eV
     Ehrt =       2.885281 Ry,       1.442640 Ha,      39.256243 eV
     Ecxc =      -1.174642 Ry,      -0.587321 Ha,     -15.981815 eV
     Epseu=       0.996080 Ry,       0.498040 Ha,      13.552356 eV

     ---------------------- End of pseudopotential test ----------------------