56      Ba      [Xe] 6s^2


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =  -7880.111578     -7880.111578     -8120.851149     -8117.148380
Ekin  =   7876.220134      7876.220134      8643.291997      8543.898187
Ecoul =   3098.114585      3098.114585      3160.859674      3155.066584
Eenuc = -18668.853113    -18668.853113    -19745.596509    -19637.154314
Exc   =   -185.593184      -185.593184      -179.406311      -178.958837


     1s  -1305.743258     -1305.743258     -1359.885000     -1361.073534
                          -1305.743258                                  

     2s   -200.844444      -200.844444      -215.165374      -215.428450
                           -200.844444                                  

     2p   -189.598483      -189.598483      -202.939051      -193.495272
                           -189.598483      -189.051737                 

     3s    -42.359434       -42.359434       -45.429520       -45.484169
                            -42.359434                                  

     3p    -37.536931       -37.536931       -40.251620       -38.423871
                            -37.536931       -37.566334                 

     3d    -28.528933       -28.528933       -28.406609       -28.100341
                            -28.528933       -27.831181                 

     4s     -8.257061        -8.257061        -8.903399        -8.913841
                             -8.257061                                  

     4p     -6.497622        -6.497622        -7.015263        -6.628392
                             -6.497622        -6.450553                 

     4d     -3.432441        -3.432441        -3.351124        -3.297871
                             -3.432441        -3.254821                 

     5s     -1.157159        -1.157159        -1.238017        -1.239572
                             -1.157159                                  

     5p     -0.698605        -0.698605        -0.744512        -0.691136
                             -0.698605        -0.667200                 

     6s     -0.118967        -0.118967        -0.122792        -0.122827
                             -0.118967                                  
 


56     Ba+      [Xe] 6s^1


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =  -7879.914789     -7879.920522     -8120.647936     -8116.945120
Ekin  =   7876.036873      7876.045009      8643.088170      8543.701224
Ecoul =   3086.676219      3086.742650      3149.083898      3143.285965
Eenuc = -18657.173630    -18657.246686    -19733.556920    -19625.116724
Exc   =   -185.454252      -185.461494      -179.263084      -178.815585


     1s  -1305.951015     -1305.949897     -1360.099006     -1361.287564
                          -1305.949548                                  

     2s   -201.052020      -201.050858      -215.379074      -215.642229
                           -201.050635                                  

     2p   -189.806059      -189.804890      -203.152741      -193.709035
                           -189.804676      -189.265421                 

     3s    -42.566883       -42.565777       -45.643083       -45.697821
                            -42.565468                                  

     3p    -37.744386       -37.743276       -40.465187       -38.637519
                            -37.742972       -37.779889                 

     3d    -28.736409       -28.735286       -28.620184       -28.314004
                            -28.735006       -28.044753                 

     4s     -8.464023        -8.463107        -9.116486        -9.127020
                             -8.462483                                  

     4p     -6.704541        -6.703653        -7.228308        -6.841500
                             -6.702978        -6.663553                 

     4d     -3.639228        -3.638426        -3.563982        -3.510812
                             -3.637597        -3.467660                 

     5s     -1.361545        -1.361680        -1.448636        -1.450290
                             -1.359234                                  

     5p     -0.901504        -0.902290        -0.953704        -0.899983
                             -0.898495        -0.875729                 

     6s     -0.277733        -0.286568        -0.286930        -0.287034
                             -0.263922