26      Fe      [Ar] 3d^6 4s^2 


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =  -1261.093056     -1261.223291     -1269.229080     -1269.203563
Ekin  =   1259.553429      1259.697871      1284.299765      1281.820878
Ecoul =    535.295832       535.733366       537.849537       537.639306
Eenuc =  -3003.082484     -3003.635009     -3039.130268     -3036.447136
Exc   =    -52.859833       -53.019519       -52.248113       -52.216611


     1s   -254.225505      -254.203661      -255.897914      -255.954644
                           -254.202872                                  

     2s    -29.564860       -29.577122       -29.990901       -29.999533
                            -29.501754                                  

     2p    -25.551766       -25.555535       -25.920510       -25.623699
                            -25.498083       -25.464756                 

     3s     -3.360621        -3.415446        -3.428882        -3.429663
                             -3.263810                                  

     3p     -2.187523        -2.241326        -2.238116        -2.200495
                             -2.093198        -2.181222                 

     3d     -0.295049        -0.343804        -0.289195        -0.285808
                             -0.213912        -0.283569                 

     4s     -0.197978        -0.209988        -0.201119        -0.201138
                             -0.182613                                  

 


26     Fe+      [Ar] 3d^6 4s^1 


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =  -1260.768153     -1260.927746     -1268.899730     -1268.874216
Ekin  =   1259.247360      1259.427638      1283.980208      1281.505833
Ecoul =    527.351726       527.884341       529.858286       529.647999
Eenuc =  -2994.703361     -2995.386226     -3030.687310     -3028.008577
Exc   =    -52.663879       -52.853499       -52.050915       -52.019471


     1s   -254.541887      -254.516781      -256.216507      -256.273150
                           -254.514340                                  

     2s    -29.874692       -29.884795       -30.302422       -30.311051
                            -29.808225                                  

     2p    -25.862189       -25.863680       -26.232665       -25.935809
                            -25.805029       -25.776853                 

     3s     -3.674965        -3.726950        -3.744973        -3.745774
                             -3.572273                                  

     3p     -2.502105        -2.553237        -2.554479        -2.516937
                             -2.401237        -2.497673                 

     3d     -0.606271        -0.654747        -0.602232        -0.598816
                             -0.512576        -0.596521                 

     4s     -0.457647        -0.481979        -0.463432        -0.463472
                             -0.409916