Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:51:23 

     Parallel version (MPI)

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

     O                                                                          

     atomic number is  8.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 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)       -37.7973       -18.8987      -514.2587
     2 0     2S 1( 2.00)        -1.7577        -0.8788       -23.9147
     2 1     2P 1( 4.00)        -0.6643        -0.3321        -9.0378

     eps = 2.5E-15  iter = 15
 
     Etot =    -149.890997 Ry,     -74.945498 Ha,   -2039.370728 eV

     Ekin =     149.468653 Ry,      74.734327 Ha,    2033.624452 eV
     Encl =    -355.645040 Ry,    -177.822520 Ha,   -4838.796853 eV
     Eh   =      72.821009 Ry,      36.410504 Ha,     990.780210 eV
     Exc  =     -16.535619 Ry,      -8.267809 Ha,    -224.978537 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.1997  <r2> =    0.0539  r(max) =   0.1298
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000  <r> =   1.1407  <r2> =    1.5839  r(max) =   0.8677
     s(2P/2P) =  1.000000  <r> =   1.2656  <r2> =    2.1371  r(max) =   0.8151

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


     --------------------- Generating US pseudopotential ---------------------


      Generating local pot.: lloc=2, matching radius rcloc =   1.4000


      Wfc   2S  rcut= 1.413  Estimated cut-off energy=       64.20 Ry
      This function has    0 nodes for 0 < r <    1.413
      Wfc-us  2S rcutus= 1.683  Estimated cut-off energy=    17.92 Ry


      Wfc   2S  rcut= 1.413  Estimated cut-off energy=       79.41 Ry
      This function has    0 nodes for 0 < r <    1.413
      Wfc-us  2S rcutus= 1.683  Estimated cut-off energy=    33.87 Ry


      Wfc   2P  rcut= 1.413  Estimated cut-off energy=       88.65 Ry
      This function has    0 nodes for 0 < r <    1.413
      Wfc-us  2P rcutus= 1.683  Estimated cut-off energy=    28.04 Ry


      Wfc   2P  rcut= 1.413  Estimated cut-off energy=       92.81 Ry
      This function has    0 nodes for 0 < r <    1.413
      Wfc-us  2P rcutus= 1.683  Estimated cut-off energy=    35.27 Ry

      The bmat matrix
     1.59587     1.62658     0.00000     0.00000
     1.40953     1.32775     0.00000     0.00000
     0.00000     0.00000    -0.42976    -0.34801
     0.00000     0.00000    -0.22142    -0.18865

      The bmat + epsilon qq matrix
     1.70454     1.62057     0.00000     0.00000
     1.62080     1.32047     0.00000     0.00000
     0.00000     0.00000    -0.60782    -0.33915
     0.00000     0.00000    -0.33913    -0.18279

      The qq matrix
    -0.06182    -0.12020     0.00000     0.00000
    -0.12020    -0.14557     0.00000     0.00000
     0.00000     0.00000     0.26804     0.17720
     0.00000     0.00000     0.17720     0.11737

      The ddd matrix
     1.07877     0.52233     0.00000     0.00000
     0.52233    -0.01764     0.00000     0.00000
     0.00000     0.00000     1.48278     1.06450
     0.00000     0.00000     1.06450     0.76086

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

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

     O                                                                          

     atomic number is  8.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 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)       -37.7973       -18.8987      -514.2587
     2 0     2S 1( 2.00)        -1.7577        -0.8788       -23.9147
     2 1     2P 1( 4.00)        -0.6643        -0.3321        -9.0378

     eps = 2.5E-15  iter = 15
 
     Etot =    -149.890997 Ry,     -74.945498 Ha,   -2039.370728 eV

     Ekin =     149.468653 Ry,      74.734327 Ha,    2033.624452 eV
     Encl =    -355.645040 Ry,    -177.822520 Ha,   -4838.796853 eV
     Eh   =      72.821009 Ry,      36.410504 Ha,     990.780210 eV
     Exc  =     -16.535619 Ry,      -8.267809 Ha,    -224.978537 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.1997  <r2> =    0.0539  r(max) =   0.1298
     s(1S/2S) =  0.000000
     s(2S/2S) =  1.000000  <r> =   1.1407  <r2> =    1.5839  r(max) =   0.8677
     s(2P/2P) =  1.000000  <r> =   1.2656  <r2> =    2.1371  r(max) =   0.8151

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

     Computing logarithmic derivative in   1.49455
     Computing logarithmic derivative in   1.49455
     Computing the partial wave expansion 
       no projector for channel:   2

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

     O                                                                          

     atomic number is  8.00   valence charge is  6.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1095 r(mesh) =  99.04343 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -1.75770       -1.75770        0.00000
     2 1     2P   1( 4.00)       -0.66426       -0.66426        0.00000

     eps = 8.3E-16  iter =  1
 
     Etot =    -149.890997 Ry,     -74.945498 Ha,   -2039.370728 eV
     Etotps =   -31.376744 Ry,     -15.688372 Ha,    -426.902319 eV

     Ekin =      11.635087 Ry,       5.817544 Ha,     158.303414 eV
     Encl =     -71.745402 Ry,     -35.872701 Ha,    -976.145834 eV
     Ehrt =      27.107997 Ry,      13.553999 Ha,     368.823058 eV
     Ecxc =      -6.463074 Ry,      -3.231537 Ha,     -87.934594 eV
     Epseu=       8.088647 Ry,       4.044323 Ha,     110.051637 eV

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