ATM Version 3.2 (July 25, 2002, 13:50 CUT)                  
#                                                                             
# All-electron calculations for a series of Si configurations                 
#                                                                             
 ATM3       8-SEP-05   Pb Test -- GS 6s2 6p2 5d10                        &v&d
------------------------------------------------------------

 Pb all electron calculation 
 ---------------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 82.000000
 number of core orbitals    = 19
 number of valence orbitals =  7
 electronic charge          = 82.000000
 ionic charge               =  0.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    0   0.5   0.5    2.0000
  3    2    1  -0.5   0.5    2.0000
  4    2    1   0.5   1.5    4.0000
  5    3    0   0.5   0.5    2.0000
  6    3    1  -0.5   0.5    2.0000
  7    3    1   0.5   1.5    4.0000
  8    3    2  -0.5   1.5    4.0000
  9    3    2   0.5   2.5    6.0000
 10    4    0   0.5   0.5    2.0000
 11    4    1  -0.5   0.5    2.0000
 12    4    1   0.5   1.5    4.0000
 13    4    2  -0.5   1.5    4.0000
 14    4    2   0.5   2.5    6.0000
 15    5    0   0.5   0.5    2.0000
 16    5    1  -0.5   0.5    2.0000
 17    5    1   0.5   1.5    4.0000
 18    4    3  -0.5   2.5    6.0000
 19    4    3   0.5   3.5    8.0000
 20    6    0   0.5   0.5    2.0000
 21    6    1  -0.5   0.5    0.6667
 22    6    1   0.5   1.5    1.3333
 23    5    2  -0.5   1.5    4.0000
 24    5    2   0.5   2.5    6.0000
 25    5    3  -0.5   2.5    0.0000
 26    5    3   0.5   3.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.380E-06 , ... , r(1216) = 119.197
 a =  6.000  b =  80.000

Setting up initial charge
Setting up ionic potential

 n = 1  l = 0  s = 0.5
        a extr         6.603
        b extr        -2.172
        r extr         0.010
        r zero    
        r 90/99 %      0.030   0.049
 1 19

 n = 2  l = 0  s = 0.5
        a extr         2.126  -3.958
        b extr        -0.882   0.254
        r extr         0.007   0.057
        r zero         0.020
        r 90/99 %      0.106   0.152
 2 19

 n = 2  l = 1  s =-0.5
        a extr         3.988
        b extr         0.324
        r extr         0.043
        r zero    
        r 90/99 %      0.092   0.140
 3 19

 n = 2  l = 1  s = 0.5
        a extr         3.820
        b extr        -0.548
        r extr         0.050
        r zero    
        r 90/99 %      0.103   0.156
 4 19

 n = 3  l = 0  s = 0.5
        a extr         0.997  -1.579   2.709
        b extr        -0.423   0.126  -0.061
        r extr         0.007   0.046   0.162
        r zero         0.019   0.081
        r 90/99 %      0.257   0.352
 5 19

 n = 3  l = 1  s =-0.5
        a extr         1.589  -2.683
        b extr         0.174  -0.061
        r extr         0.031   0.151
        r zero         0.068
        r 90/99 %      0.248   0.348
 6 19

 n = 3  l = 1  s = 0.5
        a extr         1.541  -2.588
        b extr        -0.289   0.115
        r extr         0.037   0.166
        r zero         0.078
        r 90/99 %      0.271   0.375
 7 19

 n = 3  l = 2  s =-0.5
        a extr         2.583
        b extr         0.145
        r extr         0.129
        r zero    
        r 90/99 %      0.245   0.356
 8 19

 n = 3  l = 2  s = 0.5
        a extr         2.559
        b extr        -0.209
        r extr         0.133
        r zero    
        r 90/99 %      0.251   0.365
 9 19

 n = 4  l = 0  s = 0.5
        a extr         0.505  -0.780   1.138  -1.916
        b extr        -0.215   0.064  -0.033   0.020
        r extr         0.006   0.044   0.133   0.364
        r zero         0.019   0.077   0.206
        r 90/99 %      0.552   0.745
 10 19

 n = 4  l = 1  s =-0.5
        a extr         0.771  -1.107   1.875
        b extr         0.085  -0.031   0.017
        r extr         0.030   0.122   0.361
        r zero         0.064   0.197
        r 90/99 %      0.559   0.764
 11 19

 n = 4  l = 1  s = 0.5
        a extr         0.742  -1.060   1.803
        b extr        -0.145   0.058  -0.034
        r extr         0.036   0.135   0.393
        r zero         0.073   0.215
        r 90/99 %      0.610   0.834
 12 19

 n = 4  l = 2  s =-0.5
        a extr         1.016  -1.717
        b extr         0.072  -0.032
        r extr         0.100   0.384
        r zero         0.188
        r 90/99 %      0.633   0.888
 13 19

 n = 4  l = 2  s = 0.5
        a extr         1.003  -1.697
        b extr        -0.105   0.047
        r extr         0.104   0.393
        r zero         0.193
        r 90/99 %      0.649   0.910
 14 19

 n = 5  l = 0  s = 0.5
        a extr         0.234  -0.360   0.513  -0.740   1.305
        b extr        -0.100   0.031  -0.016   0.009  -0.006
        r extr         0.006   0.044   0.130   0.309   0.791
        r zero         0.019   0.076   0.196   0.453
        r 90/99 %      1.213   1.658
 15 19

 n = 5  l = 1  s =-0.5
        a extr         0.336  -0.472   0.688  -1.242
        b extr         0.038  -0.013   0.008  -0.005
        r extr         0.030   0.119   0.306   0.829
        r zero         0.063   0.188   0.458
        r 90/99 %      1.324   1.833
 16 19

 n = 5  l = 1  s = 0.5
        a extr         0.318  -0.444   0.650  -1.181
        b extr        -0.062   0.025  -0.015   0.010
        r extr         0.036   0.132   0.333   0.906
        r zero         0.072   0.206   0.499
        r 90/99 %      1.445   2.025
 17 19

 n = 4  l = 3  s =-0.5
        a extr         1.535
        b extr         0.048
        r extr         0.347
        r zero    
        r 90/99 %      0.718   1.098
 18 19

 n = 4  l = 3  s = 0.5
        a extr         1.525
        b extr        -0.063
        r extr         0.352
        r zero    
        r 90/99 %      0.727   1.112
 19 19

 n = 6  l = 0  s = 0.5
        a extr         0.080  -0.123   0.174  -0.247   0.378  -0.760
        b extr        -0.034   0.010  -0.005   0.003  -0.002   0.001
        r extr         0.006   0.044   0.129   0.303   0.686   1.968
        r zero         0.019   0.076   0.195   0.438   1.017
        r 90/99 %      3.424   4.859
 20 19

 n = 6  l = 1  s =-0.5
        a extr         0.090  -0.126   0.182  -0.287   0.638
        b extr         0.010  -0.004   0.002  -0.001   0.001
        r extr         0.030   0.118   0.301   0.723   2.392
        r zero         0.063   0.186   0.445   1.104
        r 90/99 %      4.564   6.809
 21 19

 n = 6  l = 1  s = 0.5
        a extr         0.078  -0.110   0.158  -0.252   0.584
        b extr        -0.015   0.006  -0.004   0.002  -0.002
        r extr         0.035   0.131   0.328   0.794   2.757
        r zero         0.072   0.205   0.486   1.222
        r 90/99 %      5.370   8.011
 22 19

 n = 5  l = 2  s =-0.5
        a extr         0.344  -0.504   0.993
        b extr         0.025  -0.011   0.007
        r extr         0.097   0.324   1.055
        r zero         0.180   0.516
        r 90/99 %      1.951   2.910
 23 19

 n = 5  l = 2  s = 0.5
        a extr         0.334  -0.490   0.972
        b extr        -0.036   0.016  -0.010
        r extr         0.101   0.332   1.088
        r zero         0.185   0.529
        r 90/99 %      2.025   3.022
 24 19

 n = 5  l = 3  s =-0.5
        a extr         0.000  -0.217
        b extr         0.000   0.000
        r extr         0.302 111.924
        r zero         0.616
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 25 19
 iorb = 26 iter = 36 ev = -0.9629486257E-07 nodes = 1

 n = 5  l = 3  s = 0.5
        a extr         0.000  -0.217
        b extr         0.000   0.000
        r extr         0.306 111.924
        r zero         0.625
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 26 19

 Total number of iterations needed for electron screening potential is 35



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000   -6419.12399643       0.00000000  -16553.83740879    
 2s   0.5    2.0000   -1148.44355485       0.00000000   -4093.34592071    
 2p  -0.5    2.0000   -1103.52763902       0.00000000   -4081.53046297    
 2p   0.5    4.0000    -944.82294589       0.00000000   -3264.77267774    
 3s   0.5    2.0000    -275.80532433       0.00000000   -1501.68575289    
 3p  -0.5    2.0000    -255.43523948       0.00000000   -1486.86380889    
 3p   0.5    4.0000    -219.98520719       0.00000000   -1272.66445829    
 3d  -0.5    4.0000    -186.39329729       0.00000000   -1257.42832591    
 3d   0.5    6.0000    -178.80487861       0.00000000   -1209.56173119    
 4s   0.5    2.0000     -62.37660674       0.00000000    -638.46292943    
 4p  -0.5    2.0000     -53.54201592       0.00000000    -620.58789256    
 4p   0.5    4.0000     -44.84090886       0.00000000    -545.87464349    
 4d  -0.5    4.0000     -30.40571006       0.00000000    -514.26789569    
 4d   0.5    6.0000     -28.77315252       0.00000000    -497.36676215    
 5s   0.5    2.0000     -10.52740253       0.00000000    -265.76050518    
 5p  -0.5    2.0000      -7.49648000       0.00000000    -245.66720379    
 5p   0.5    4.0000      -5.85376919       0.00000000    -217.94596495    
 4f  -0.5    6.0000      -9.99702459       0.00000000    -442.11942091    
 4f   0.5    8.0000      -9.62735329       0.00000000    -435.64700308    
 6s   0.5    2.0000      -0.89743199       0.00000000     -91.19723734  &v
 6p  -0.5    0.6667      -0.35377010       0.00000000     -69.90783301  &v
 6p   0.5    1.3333      -0.24422753       0.00000000     -59.47257459  &v
 5d  -0.5    4.0000      -1.67744531       0.00000000    -169.36312374  &v
 5d   0.5    6.0000      -1.48694938       0.00000000    -162.55409424  &v
 5f  -0.5    0.0000       0.00000000       0.00000000      -1.55460944  &v
 5f   0.5    0.0000       0.00000000       0.00000000      -1.55460944  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =   -25802.22085792
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =  -105607.83666800
 el-el  interaction energy =    16121.93416871
 vxc    correction         =     -846.11025414
 virial correction         =      132.27024666
 exchange + corr energy    =     -667.65025227
 kinetic energy from ev    =    48407.85772681
 potential energy          =   -90153.55275157
 ---------------------------------------------
 total energy              =   -41745.69502476


 virial theorem(nonrelativistic)
 --------------

 kinetic energy  *  2      =    96815.71545361
 potential energy          =   -90153.55275157
 virial correction         =      132.27024666
 ---------------------------------------------
 virial sum                =     6794.43294871
 ATM3       8-SEP-05   Pb Test -- GS 6s1 6p3 5d10                        &v&d
------------------------------------------------------------

 Pb all electron calculation 
 ---------------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 82.000000
 number of core orbitals    = 19
 number of valence orbitals =  7
 electronic charge          = 82.000000
 ionic charge               =  0.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    0   0.5   0.5    2.0000
  3    2    1  -0.5   0.5    2.0000
  4    2    1   0.5   1.5    4.0000
  5    3    0   0.5   0.5    2.0000
  6    3    1  -0.5   0.5    2.0000
  7    3    1   0.5   1.5    4.0000
  8    3    2  -0.5   1.5    4.0000
  9    3    2   0.5   2.5    6.0000
 10    4    0   0.5   0.5    2.0000
 11    4    1  -0.5   0.5    2.0000
 12    4    1   0.5   1.5    4.0000
 13    4    2  -0.5   1.5    4.0000
 14    4    2   0.5   2.5    6.0000
 15    5    0   0.5   0.5    2.0000
 16    5    1  -0.5   0.5    2.0000
 17    5    1   0.5   1.5    4.0000
 18    4    3  -0.5   2.5    6.0000
 19    4    3   0.5   3.5    8.0000
 20    6    0   0.5   0.5    1.0000
 21    6    1  -0.5   0.5    1.0000
 22    6    1   0.5   1.5    2.0000
 23    5    2  -0.5   1.5    4.0000
 24    5    2   0.5   2.5    6.0000
 25    5    3  -0.5   2.5    0.0000
 26    5    3   0.5   3.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.380E-06 , ... , r(1216) = 119.197
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         6.603
        b extr        -2.172
        r extr         0.010
        r zero    
        r 90/99 %      0.030   0.049
 1 19

 n = 2  l = 0  s = 0.5
        a extr         2.126  -3.958
        b extr        -0.882   0.254
        r extr         0.007   0.057
        r zero         0.020
        r 90/99 %      0.106   0.152
 2 19

 n = 2  l = 1  s =-0.5
        a extr         3.988
        b extr         0.324
        r extr         0.043
        r zero    
        r 90/99 %      0.092   0.140
 3 19

 n = 2  l = 1  s = 0.5
        a extr         3.820
        b extr        -0.548
        r extr         0.050
        r zero    
        r 90/99 %      0.103   0.156
 4 19

 n = 3  l = 0  s = 0.5
        a extr         0.997  -1.579   2.709
        b extr        -0.423   0.126  -0.061
        r extr         0.007   0.046   0.162
        r zero         0.019   0.081
        r 90/99 %      0.257   0.352
 5 19

 n = 3  l = 1  s =-0.5
        a extr         1.589  -2.683
        b extr         0.174  -0.061
        r extr         0.031   0.151
        r zero         0.068
        r 90/99 %      0.248   0.348
 6 19

 n = 3  l = 1  s = 0.5
        a extr         1.541  -2.588
        b extr        -0.289   0.115
        r extr         0.037   0.166
        r zero         0.078
        r 90/99 %      0.271   0.375
 7 19

 n = 3  l = 2  s =-0.5
        a extr         2.583
        b extr         0.145
        r extr         0.129
        r zero    
        r 90/99 %      0.245   0.356
 8 19

 n = 3  l = 2  s = 0.5
        a extr         2.559
        b extr        -0.209
        r extr         0.133
        r zero    
        r 90/99 %      0.251   0.365
 9 19

 n = 4  l = 0  s = 0.5
        a extr         0.505  -0.780   1.138  -1.916
        b extr        -0.215   0.064  -0.033   0.020
        r extr         0.006   0.044   0.133   0.364
        r zero         0.019   0.077   0.206
        r 90/99 %      0.552   0.745
 10 19

 n = 4  l = 1  s =-0.5
        a extr         0.771  -1.107   1.875
        b extr         0.085  -0.031   0.017
        r extr         0.030   0.122   0.361
        r zero         0.064   0.197
        r 90/99 %      0.559   0.764
 11 19

 n = 4  l = 1  s = 0.5
        a extr         0.742  -1.060   1.803
        b extr        -0.145   0.058  -0.034
        r extr         0.036   0.135   0.393
        r zero         0.073   0.215
        r 90/99 %      0.610   0.834
 12 19

 n = 4  l = 2  s =-0.5
        a extr         1.016  -1.717
        b extr         0.072  -0.032
        r extr         0.100   0.384
        r zero         0.188
        r 90/99 %      0.633   0.888
 13 19

 n = 4  l = 2  s = 0.5
        a extr         1.003  -1.697
        b extr        -0.105   0.047
        r extr         0.104   0.393
        r zero         0.193
        r 90/99 %      0.649   0.910
 14 19

 n = 5  l = 0  s = 0.5
        a extr         0.234  -0.360   0.513  -0.740   1.305
        b extr        -0.100   0.031  -0.016   0.009  -0.006
        r extr         0.006   0.044   0.130   0.309   0.791
        r zero         0.019   0.076   0.196   0.453
        r 90/99 %      1.213   1.658
 15 19

 n = 5  l = 1  s =-0.5
        a extr         0.336  -0.472   0.688  -1.242
        b extr         0.038  -0.013   0.008  -0.005
        r extr         0.030   0.119   0.306   0.829
        r zero         0.063   0.188   0.458
        r 90/99 %      1.324   1.833
 16 19

 n = 5  l = 1  s = 0.5
        a extr         0.318  -0.445   0.650  -1.181
        b extr        -0.062   0.025  -0.015   0.010
        r extr         0.036   0.132   0.333   0.906
        r zero         0.072   0.206   0.499
        r 90/99 %      1.445   2.025
 17 19

 n = 4  l = 3  s =-0.5
        a extr         1.535
        b extr         0.048
        r extr         0.347
        r zero    
        r 90/99 %      0.718   1.098
 18 19

 n = 4  l = 3  s = 0.5
        a extr         1.525
        b extr        -0.063
        r extr         0.352
        r zero    
        r 90/99 %      0.727   1.112
 19 19

 n = 6  l = 0  s = 0.5
        a extr         0.082  -0.125   0.178  -0.252   0.386  -0.769
        b extr        -0.035   0.010  -0.005   0.003  -0.002   0.002
        r extr         0.006   0.044   0.129   0.303   0.686   1.951
        r zero         0.019   0.076   0.195   0.438   1.016
        r 90/99 %      3.339   4.739
 20 19

 n = 6  l = 1  s =-0.5
        a extr         0.094  -0.132   0.190  -0.299   0.654
        b extr         0.011  -0.004   0.002  -0.001   0.001
        r extr         0.030   0.118   0.301   0.722   2.346
        r zero         0.063   0.186   0.445   1.102
        r 90/99 %      4.396   6.477
 21 19

 n = 6  l = 1  s = 0.5
        a extr         0.083  -0.116   0.167  -0.267   0.603
        b extr        -0.016   0.007  -0.004   0.002  -0.002
        r extr         0.035   0.131   0.328   0.793   2.685
        r zero         0.072   0.204   0.486   1.218
        r 90/99 %      5.108   7.525
 22 19

 n = 5  l = 2  s =-0.5
        a extr         0.345  -0.505   0.996
        b extr         0.025  -0.011   0.007
        r extr         0.097   0.324   1.054
        r zero         0.180   0.516
        r 90/99 %      1.927   2.874
 23 19

 n = 5  l = 2  s = 0.5
        a extr         0.335  -0.492   0.976
        b extr        -0.036   0.016  -0.010
        r extr         0.101   0.332   1.087
        r zero         0.185   0.529
        r 90/99 %      2.000   2.984
 24 19

 n = 5  l = 3  s =-0.5
        a extr         0.000  -0.217
        b extr         0.000   0.000
        r extr         0.301 111.924
        r zero         0.614
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 25 19

 n = 5  l = 3  s = 0.5
        a extr         0.000  -0.217
        b extr         0.000   0.000
        r extr         0.306 111.924
        r zero         0.623
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 26 19

 Total number of iterations needed for electron screening potential is 23



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000   -6419.25753442       0.00000000  -16553.84636194    
 2s   0.5    2.0000   -1148.57300663       0.00000000   -4093.34686742    
 2p  -0.5    2.0000   -1103.65688154       0.00000000   -4081.53188293    
 2p   0.5    4.0000    -944.95201819       0.00000000   -3264.77283771    
 3s   0.5    2.0000    -275.93545283       0.00000000   -1501.68471180    
 3p  -0.5    2.0000    -255.56524963       0.00000000   -1486.86233655    
 3p   0.5    4.0000    -220.11526703       0.00000000   -1272.66333674    
 3d  -0.5    4.0000    -186.52308426       0.00000000   -1257.42622780    
 3d   0.5    6.0000    -178.93470442       0.00000000   -1209.55975469    
 4s   0.5    2.0000     -62.50700818       0.00000000    -638.46329517    
 4p  -0.5    2.0000     -53.67237320       0.00000000    -620.58851995    
 4p   0.5    4.0000     -44.97123381       0.00000000    -545.87678738    
 4d  -0.5    4.0000     -30.53593877       0.00000000    -514.27071964    
 4d   0.5    6.0000     -28.90336430       0.00000000    -497.37002206    
 5s   0.5    2.0000     -10.65672148       0.00000000    -265.77042072    
 5p  -0.5    2.0000      -7.62549138       0.00000000    -245.70298481    
 5p   0.5    4.0000      -5.98207363       0.00000000    -218.02943629    
 4f  -0.5    6.0000     -10.12720584       0.00000000    -442.12536443    
 4f   0.5    8.0000      -9.75752474       0.00000000    -435.65325626    
 6s   0.5    1.0000      -0.97745148       0.00000000     -92.69260980  &v
 6p  -0.5    1.0000      -0.41306366       0.00000000     -72.30552750  &v
 6p   0.5    2.0000      -0.29191679       0.00000000     -62.03750097  &v
 5d  -0.5    4.0000      -1.79892314       0.00000000    -169.97017530  &v
 5d   0.5    6.0000      -1.60690037       0.00000000    -163.26935687  &v
 5f  -0.5    0.0000       0.00000000       0.00000000      -1.55460885  &v
 5f   0.5    0.0000       0.00000000       0.00000000      -1.55460884  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =   -25811.88119013
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =  -105595.87902361
 el-el  interaction energy =    16111.59282069
 vxc    correction         =     -845.89829561
 virial correction         =      132.25760527
 exchange + corr energy    =     -667.48812303
 kinetic energy from ev    =    48406.71048770
 potential energy          =   -90151.77432594
 ---------------------------------------------
 total energy              =   -41745.06383824


 virial theorem(nonrelativistic)
 --------------

 kinetic energy  *  2      =    96813.42097540
 potential energy          =   -90151.77432594
 virial correction         =      132.25760527
 ---------------------------------------------
 virial sum                =     6793.90425473
 ATM3       8-SEP-05   Pb Test -- GS 6s0 6p4 5d10                        &v&d
------------------------------------------------------------

 Pb all electron calculation 
 ---------------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 82.000000
 number of core orbitals    = 19
 number of valence orbitals =  7
 electronic charge          = 82.000000
 ionic charge               =  0.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    0   0.5   0.5    2.0000
  3    2    1  -0.5   0.5    2.0000
  4    2    1   0.5   1.5    4.0000
  5    3    0   0.5   0.5    2.0000
  6    3    1  -0.5   0.5    2.0000
  7    3    1   0.5   1.5    4.0000
  8    3    2  -0.5   1.5    4.0000
  9    3    2   0.5   2.5    6.0000
 10    4    0   0.5   0.5    2.0000
 11    4    1  -0.5   0.5    2.0000
 12    4    1   0.5   1.5    4.0000
 13    4    2  -0.5   1.5    4.0000
 14    4    2   0.5   2.5    6.0000
 15    5    0   0.5   0.5    2.0000
 16    5    1  -0.5   0.5    2.0000
 17    5    1   0.5   1.5    4.0000
 18    4    3  -0.5   2.5    6.0000
 19    4    3   0.5   3.5    8.0000
 20    6    0   0.5   0.5    0.0000
 21    6    1  -0.5   0.5    1.3333
 22    6    1   0.5   1.5    2.6667
 23    5    2  -0.5   1.5    4.0000
 24    5    2   0.5   2.5    6.0000
 25    5    3  -0.5   2.5    0.0000
 26    5    3   0.5   3.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.380E-06 , ... , r(1216) = 119.197
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         6.603
        b extr        -2.172
        r extr         0.010
        r zero    
        r 90/99 %      0.030   0.049
 1 19

 n = 2  l = 0  s = 0.5
        a extr         2.126  -3.958
        b extr        -0.882   0.254
        r extr         0.007   0.057
        r zero         0.020
        r 90/99 %      0.106   0.152
 2 19

 n = 2  l = 1  s =-0.5
        a extr         3.988
        b extr         0.324
        r extr         0.043
        r zero    
        r 90/99 %      0.092   0.140
 3 19

 n = 2  l = 1  s = 0.5
        a extr         3.820
        b extr        -0.548
        r extr         0.050
        r zero    
        r 90/99 %      0.103   0.156
 4 19

 n = 3  l = 0  s = 0.5
        a extr         0.997  -1.579   2.709
        b extr        -0.423   0.126  -0.061
        r extr         0.007   0.046   0.162
        r zero         0.019   0.081
        r 90/99 %      0.257   0.352
 5 19

 n = 3  l = 1  s =-0.5
        a extr         1.589  -2.683
        b extr         0.174  -0.061
        r extr         0.031   0.151
        r zero         0.068
        r 90/99 %      0.248   0.348
 6 19

 n = 3  l = 1  s = 0.5
        a extr         1.541  -2.588
        b extr        -0.289   0.115
        r extr         0.037   0.166
        r zero         0.078
        r 90/99 %      0.271   0.375
 7 19

 n = 3  l = 2  s =-0.5
        a extr         2.583
        b extr         0.145
        r extr         0.129
        r zero    
        r 90/99 %      0.245   0.356
 8 19

 n = 3  l = 2  s = 0.5
        a extr         2.559
        b extr        -0.209
        r extr         0.133
        r zero    
        r 90/99 %      0.251   0.365
 9 19

 n = 4  l = 0  s = 0.5
        a extr         0.505  -0.780   1.138  -1.916
        b extr        -0.215   0.064  -0.033   0.020
        r extr         0.006   0.044   0.133   0.364
        r zero         0.019   0.077   0.206
        r 90/99 %      0.552   0.745
 10 19

 n = 4  l = 1  s =-0.5
        a extr         0.771  -1.107   1.875
        b extr         0.085  -0.031   0.017
        r extr         0.030   0.122   0.361
        r zero         0.064   0.197
        r 90/99 %      0.559   0.764
 11 19

 n = 4  l = 1  s = 0.5
        a extr         0.742  -1.060   1.803
        b extr        -0.145   0.058  -0.034
        r extr         0.036   0.135   0.393
        r zero         0.073   0.215
        r 90/99 %      0.610   0.834
 12 19

 n = 4  l = 2  s =-0.5
        a extr         1.016  -1.717
        b extr         0.072  -0.032
        r extr         0.100   0.384
        r zero         0.188
        r 90/99 %      0.633   0.888
 13 19

 n = 4  l = 2  s = 0.5
        a extr         1.003  -1.697
        b extr        -0.105   0.047
        r extr         0.104   0.393
        r zero         0.193
        r 90/99 %      0.649   0.910
 14 19

 n = 5  l = 0  s = 0.5
        a extr         0.234  -0.360   0.513  -0.740   1.305
        b extr        -0.100   0.031  -0.016   0.009  -0.006
        r extr         0.006   0.044   0.130   0.309   0.791
        r zero         0.019   0.076   0.196   0.453
        r 90/99 %      1.213   1.658
 15 19

 n = 5  l = 1  s =-0.5
        a extr         0.336  -0.472   0.688  -1.242
        b extr         0.038  -0.013   0.008  -0.005
        r extr         0.030   0.119   0.306   0.829
        r zero         0.063   0.188   0.458
        r 90/99 %      1.324   1.833
 16 19

 n = 5  l = 1  s = 0.5
        a extr         0.318  -0.445   0.651  -1.182
        b extr        -0.062   0.025  -0.015   0.010
        r extr         0.036   0.132   0.333   0.906
        r zero         0.072   0.206   0.499
        r 90/99 %      1.445   2.025
 17 19

 n = 4  l = 3  s =-0.5
        a extr         1.535
        b extr         0.048
        r extr         0.347
        r zero    
        r 90/99 %      0.718   1.098
 18 19

 n = 4  l = 3  s = 0.5
        a extr         1.525
        b extr        -0.063
        r extr         0.352
        r zero    
        r 90/99 %      0.727   1.112
 19 19

 n = 6  l = 0  s = 0.5
        a extr         0.083  -0.128   0.181  -0.257   0.393  -0.777
        b extr        -0.036   0.010  -0.005   0.003  -0.002   0.002
        r extr         0.006   0.044   0.129   0.303   0.686   1.937
        r zero         0.019   0.076   0.195   0.438   1.015
        r 90/99 %      3.298   4.680
 20 19

 n = 6  l = 1  s =-0.5
        a extr         0.098  -0.137   0.197  -0.311   0.668
        b extr         0.011  -0.004   0.002  -0.001   0.001
        r extr         0.030   0.118   0.301   0.722   2.307
        r zero         0.063   0.186   0.445   1.100
        r 90/99 %      4.235   6.239
 21 19

 n = 6  l = 1  s = 0.5
        a extr         0.087  -0.122   0.175  -0.279   0.619
        b extr        -0.017   0.007  -0.004   0.003  -0.002
        r extr         0.035   0.131   0.328   0.792   2.626
        r zero         0.072   0.204   0.486   1.215
        r 90/99 %      4.859   7.158
 22 19

 n = 5  l = 2  s =-0.5
        a extr         0.346  -0.507   0.999
        b extr         0.025  -0.011   0.007
        r extr         0.097   0.324   1.054
        r zero         0.180   0.516
        r 90/99 %      1.927   2.838
 23 19

 n = 5  l = 2  s = 0.5
        a extr         0.337  -0.494   0.979
        b extr        -0.036   0.016  -0.010
        r extr         0.101   0.332   1.086
        r zero         0.185   0.529
        r 90/99 %      2.000   2.947
 24 19

 n = 5  l = 3  s =-0.5
        a extr         0.000  -0.217
        b extr         0.000   0.000
        r extr         0.301 111.924
        r zero         0.612
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 25 19

 n = 5  l = 3  s = 0.5
        a extr         0.000  -0.217
        b extr         0.000   0.000
        r extr         0.305 111.924
        r zero         0.622
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 26 19

 Total number of iterations needed for electron screening potential is 23



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000   -6419.38288690       0.00000000  -16553.85590548    
 2s   0.5    2.0000   -1148.69426400       0.00000000   -4093.34767812    
 2p  -0.5    2.0000   -1103.77785705       0.00000000   -4081.53304796    
 2p   0.5    4.0000    -945.07284742       0.00000000   -3264.77278829    
 3s   0.5    2.0000    -276.05744262       0.00000000   -1501.68359808    
 3p  -0.5    2.0000    -255.68710715       0.00000000   -1486.86076433    
 3p   0.5    4.0000    -220.23717930       0.00000000   -1272.66212886    
 3d  -0.5    4.0000    -186.64472654       0.00000000   -1257.42403589    
 3d   0.5    6.0000    -179.05638764       0.00000000   -1209.55769486    
 4s   0.5    2.0000     -62.62927896       0.00000000    -638.46375175    
 4p  -0.5    2.0000     -53.79459574       0.00000000    -620.58925196    
 4p   0.5    4.0000     -45.09342015       0.00000000    -545.87911505    
 4d  -0.5    4.0000     -30.65802727       0.00000000    -514.27380666    
 4d   0.5    6.0000     -29.02543424       0.00000000    -497.37357561    
 5s   0.5    2.0000     -10.77772267       0.00000000    -265.78444617    
 5p  -0.5    2.0000      -7.74611315       0.00000000    -245.74536414    
 5p   0.5    4.0000      -6.10187131       0.00000000    -218.12180984    
 4f  -0.5    6.0000     -10.24923954       0.00000000    -442.13214374    
 4f   0.5    8.0000      -9.87954722       0.00000000    -435.66040399    
 6s   0.5    0.0000      -1.04994822       0.00000000     -94.05741156  &v
 6p  -0.5    1.3333      -0.46678765       0.00000000     -74.40736071  &v
 6p   0.5    2.6667      -0.33490988       0.00000000     -64.25978244  &v
 5d  -0.5    4.0000      -1.91173521       0.00000000    -170.56346229  &v
 5d   0.5    6.0000      -1.71820385       0.00000000    -163.96011606  &v
 5f  -0.5    0.0000       0.00000000       0.00000000      -1.55460852  &v
 5f   0.5    0.0000       0.00000000       0.00000000      -1.55460852  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =   -25820.82121121
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =  -105584.50985115
 el-el  interaction energy =    16101.94956774
 vxc    correction         =     -845.70679411
 virial correction         =      132.24617895
 exchange + corr energy    =     -667.34164032
 kinetic energy from ev    =    48405.49629857
 potential energy          =   -90149.90192373
 ---------------------------------------------
 total energy              =   -41744.40562516


 virial theorem(nonrelativistic)
 --------------

 kinetic energy  *  2      =    96810.99259713
 potential energy          =   -90149.90192373
 virial correction         =      132.24617895
 ---------------------------------------------
 virial sum                =     6793.33685236
 ATM3       8-SEP-05   Pb Test -- GS 6s2 6p1 5d10                        &v&d
------------------------------------------------------------

 Pb all electron calculation 
 ---------------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 82.000000
 number of core orbitals    = 19
 number of valence orbitals =  7
 electronic charge          = 81.000000
 ionic charge               =  1.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    0   0.5   0.5    2.0000
  3    2    1  -0.5   0.5    2.0000
  4    2    1   0.5   1.5    4.0000
  5    3    0   0.5   0.5    2.0000
  6    3    1  -0.5   0.5    2.0000
  7    3    1   0.5   1.5    4.0000
  8    3    2  -0.5   1.5    4.0000
  9    3    2   0.5   2.5    6.0000
 10    4    0   0.5   0.5    2.0000
 11    4    1  -0.5   0.5    2.0000
 12    4    1   0.5   1.5    4.0000
 13    4    2  -0.5   1.5    4.0000
 14    4    2   0.5   2.5    6.0000
 15    5    0   0.5   0.5    2.0000
 16    5    1  -0.5   0.5    2.0000
 17    5    1   0.5   1.5    4.0000
 18    4    3  -0.5   2.5    6.0000
 19    4    3   0.5   3.5    8.0000
 20    6    0   0.5   0.5    2.0000
 21    6    1  -0.5   0.5    0.3333
 22    6    1   0.5   1.5    0.6667
 23    5    2  -0.5   1.5    4.0000
 24    5    2   0.5   2.5    6.0000
 25    5    3  -0.5   2.5    0.0000
 26    5    3   0.5   3.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.380E-06 , ... , r(1216) = 119.197
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         6.603
        b extr        -2.172
        r extr         0.010
        r zero    
        r 90/99 %      0.030   0.049
 1 19

 n = 2  l = 0  s = 0.5
        a extr         2.126  -3.958
        b extr        -0.882   0.254
        r extr         0.007   0.057
        r zero         0.020
        r 90/99 %      0.106   0.152
 2 19

 n = 2  l = 1  s =-0.5
        a extr         3.988
        b extr         0.324
        r extr         0.043
        r zero    
        r 90/99 %      0.092   0.140
 3 19

 n = 2  l = 1  s = 0.5
        a extr         3.820
        b extr        -0.548
        r extr         0.050
        r zero    
        r 90/99 %      0.103   0.156
 4 19

 n = 3  l = 0  s = 0.5
        a extr         0.997  -1.579   2.709
        b extr        -0.423   0.126  -0.061
        r extr         0.007   0.046   0.162
        r zero         0.019   0.081
        r 90/99 %      0.257   0.352
 5 19

 n = 3  l = 1  s =-0.5
        a extr         1.589  -2.683
        b extr         0.174  -0.061
        r extr         0.031   0.151
        r zero         0.068
        r 90/99 %      0.248   0.348
 6 19

 n = 3  l = 1  s = 0.5
        a extr         1.541  -2.588
        b extr        -0.289   0.115
        r extr         0.037   0.166
        r zero         0.078
        r 90/99 %      0.271   0.375
 7 19

 n = 3  l = 2  s =-0.5
        a extr         2.583
        b extr         0.145
        r extr         0.129
        r zero    
        r 90/99 %      0.245   0.356
 8 19

 n = 3  l = 2  s = 0.5
        a extr         2.559
        b extr        -0.209
        r extr         0.133
        r zero    
        r 90/99 %      0.251   0.365
 9 19

 n = 4  l = 0  s = 0.5
        a extr         0.505  -0.780   1.138  -1.916
        b extr        -0.215   0.064  -0.033   0.020
        r extr         0.006   0.044   0.133   0.364
        r zero         0.019   0.077   0.206
        r 90/99 %      0.552   0.745
 10 19

 n = 4  l = 1  s =-0.5
        a extr         0.771  -1.107   1.875
        b extr         0.085  -0.031   0.017
        r extr         0.030   0.122   0.361
        r zero         0.064   0.197
        r 90/99 %      0.559   0.764
 11 19

 n = 4  l = 1  s = 0.5
        a extr         0.742  -1.060   1.803
        b extr        -0.145   0.058  -0.034
        r extr         0.036   0.135   0.393
        r zero         0.073   0.215
        r 90/99 %      0.610   0.834
 12 19

 n = 4  l = 2  s =-0.5
        a extr         1.016  -1.717
        b extr         0.072  -0.032
        r extr         0.100   0.384
        r zero         0.188
        r 90/99 %      0.633   0.888
 13 19

 n = 4  l = 2  s = 0.5
        a extr         1.003  -1.697
        b extr        -0.105   0.047
        r extr         0.104   0.393
        r zero         0.193
        r 90/99 %      0.649   0.910
 14 19

 n = 5  l = 0  s = 0.5
        a extr         0.234  -0.360   0.513  -0.740   1.305
        b extr        -0.100   0.031  -0.016   0.009  -0.006
        r extr         0.006   0.044   0.130   0.309   0.791
        r zero         0.019   0.076   0.196   0.453
        r 90/99 %      1.213   1.658
 15 19

 n = 5  l = 1  s =-0.5
        a extr         0.336  -0.472   0.688  -1.242
        b extr         0.038  -0.013   0.008  -0.005
        r extr         0.030   0.119   0.306   0.829
        r zero         0.063   0.188   0.458
        r 90/99 %      1.324   1.833
 16 19

 n = 5  l = 1  s = 0.5
        a extr         0.318  -0.444   0.650  -1.181
        b extr        -0.062   0.025  -0.015   0.010
        r extr         0.036   0.132   0.333   0.906
        r zero         0.072   0.206   0.499
        r 90/99 %      1.445   2.025
 17 19

 n = 4  l = 3  s =-0.5
        a extr         1.535
        b extr         0.048
        r extr         0.347
        r zero    
        r 90/99 %      0.718   1.098
 18 19

 n = 4  l = 3  s = 0.5
        a extr         1.525
        b extr        -0.063
        r extr         0.352
        r zero    
        r 90/99 %      0.727   1.112
 19 19

 n = 6  l = 0  s = 0.5
        a extr         0.082  -0.127   0.180  -0.255   0.390  -0.777
        b extr        -0.035   0.010  -0.005   0.003  -0.002   0.001
        r extr         0.006   0.044   0.129   0.303   0.686   1.949
        r zero         0.019   0.076   0.195   0.438   1.016
        r 90/99 %      3.257   4.622
 20 19

 n = 6  l = 1  s =-0.5
        a extr         0.099  -0.139   0.200  -0.315   0.681
        b extr         0.011  -0.004   0.002  -0.001   0.001
        r extr         0.030   0.118   0.301   0.722   2.311
        r zero         0.063   0.186   0.445   1.102
        r 90/99 %      4.079   5.861
 21 19

 n = 6  l = 1  s = 0.5
        a extr         0.091  -0.127   0.183  -0.291   0.643
        b extr        -0.018   0.007  -0.004   0.003  -0.002
        r extr         0.035   0.131   0.328   0.793   2.601
        r zero         0.072   0.204   0.486   1.217
        r 90/99 %      4.564   6.477
 22 19

 n = 5  l = 2  s =-0.5
        a extr         0.344  -0.505   0.995
        b extr         0.025  -0.011   0.007
        r extr         0.097   0.324   1.055
        r zero         0.180   0.516
        r 90/99 %      1.927   2.874
 23 19

 n = 5  l = 2  s = 0.5
        a extr         0.335  -0.491   0.974
        b extr        -0.036   0.016  -0.010
        r extr         0.101   0.332   1.088
        r zero         0.185   0.529
        r 90/99 %      2.000   2.984
 24 19

 n = 5  l = 3  s =-0.5
        a extr         0.006  -0.274
        b extr         0.000   0.000
        r extr         0.300  11.844
        r zero         0.609
        r 90/99 %     21.238  30.138
 25 19

 n = 5  l = 3  s = 0.5
        a extr         0.006  -0.274
        b extr         0.000   0.000
        r extr         0.304  11.848
        r zero         0.618
        r 90/99 %     21.238  30.138
 26 19

 Total number of iterations needed for electron screening potential is 23



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000   -6419.70102307       0.00000000  -16553.83795454    
 2s   0.5    2.0000   -1149.01825891       0.00000000   -4093.34775113    
 2p  -0.5    2.0000   -1104.10280278       0.00000000   -4081.53340677    
 2p   0.5    4.0000    -945.39781184       0.00000000   -3264.77457780    
 3s   0.5    2.0000    -276.37965243       0.00000000   -1501.68629906    
 3p  -0.5    2.0000    -256.00963063       0.00000000   -1486.86440383    
 3p   0.5    4.0000    -220.55955449       0.00000000   -1272.66503205    
 3d  -0.5    4.0000    -186.96753505       0.00000000   -1257.42856057    
 3d   0.5    6.0000    -179.37910955       0.00000000   -1209.56192571    
 4s   0.5    2.0000     -62.95076445       0.00000000    -638.46357547    
 4p  -0.5    2.0000     -54.11618025       0.00000000    -620.58873342    
 4p   0.5    4.0000     -45.41504244       0.00000000    -545.87589610    
 4d  -0.5    4.0000     -30.97979596       0.00000000    -514.26956638    
 4d   0.5    6.0000     -29.34722614       0.00000000    -497.36858520    
 5s   0.5    2.0000     -11.10103223       0.00000000    -265.75726336    
 5p  -0.5    2.0000      -8.07015929       0.00000000    -245.66525465    
 5p   0.5    4.0000      -6.42746382       0.00000000    -217.95271858    
 4f  -0.5    6.0000     -10.57105686       0.00000000    -442.12263971    
 4f   0.5    8.0000     -10.20137929       0.00000000    -435.65029077    
 6s   0.5    2.0000      -1.43227595       0.00000000     -93.62765808  &v
 6p  -0.5    0.3333      -0.84794800       0.00000000     -75.56953069  &v
 6p   0.5    0.6667      -0.70946123       0.00000000     -66.66791500  &v
 5d  -0.5    4.0000      -2.24867713       0.00000000    -169.70536875  &v
 5d   0.5    6.0000      -2.05737101       0.00000000    -163.00094694  &v
 5f  -0.5    0.0000      -0.07097666       0.00000000     -14.11842834  &v
 5f   0.5    0.0000      -0.07097004       0.00000000     -14.11275547  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =   -25848.24232206
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =  -105560.59351328
 el-el  interaction energy =    16075.27530904
 vxc    correction         =     -845.56521204
 virial correction         =      132.23044412
 exchange + corr energy    =     -667.23152006
 kinetic energy from ev    =    48407.36578517
 potential energy          =   -90152.54972429
 ---------------------------------------------
 total energy              =   -41745.18393913


 virial theorem(nonrelativistic)
 --------------

 kinetic energy  *  2      =    96814.73157033
 potential energy          =   -90152.54972429
 virial correction         =      132.23044412
 ---------------------------------------------
 virial sum                =     6794.41229017
 ATM3       8-SEP-05   Pb Test -- GS 6s2 6p0 5d10                        &v&d
------------------------------------------------------------

 Pb all electron calculation 
 ---------------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 82.000000
 number of core orbitals    = 19
 number of valence orbitals =  7
 electronic charge          = 80.000000
 ionic charge               =  2.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    0   0.5   0.5    2.0000
  3    2    1  -0.5   0.5    2.0000
  4    2    1   0.5   1.5    4.0000
  5    3    0   0.5   0.5    2.0000
  6    3    1  -0.5   0.5    2.0000
  7    3    1   0.5   1.5    4.0000
  8    3    2  -0.5   1.5    4.0000
  9    3    2   0.5   2.5    6.0000
 10    4    0   0.5   0.5    2.0000
 11    4    1  -0.5   0.5    2.0000
 12    4    1   0.5   1.5    4.0000
 13    4    2  -0.5   1.5    4.0000
 14    4    2   0.5   2.5    6.0000
 15    5    0   0.5   0.5    2.0000
 16    5    1  -0.5   0.5    2.0000
 17    5    1   0.5   1.5    4.0000
 18    4    3  -0.5   2.5    6.0000
 19    4    3   0.5   3.5    8.0000
 20    6    0   0.5   0.5    2.0000
 21    6    1  -0.5   0.5    0.0000
 22    6    1   0.5   1.5    0.0000
 23    5    2  -0.5   1.5    4.0000
 24    5    2   0.5   2.5    6.0000
 25    5    3  -0.5   2.5    0.0000
 26    5    3   0.5   3.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.380E-06 , ... , r(1216) = 119.197
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         6.603
        b extr        -2.172
        r extr         0.010
        r zero    
        r 90/99 %      0.030   0.049
 1 19

 n = 2  l = 0  s = 0.5
        a extr         2.126  -3.958
        b extr        -0.882   0.254
        r extr         0.007   0.057
        r zero         0.020
        r 90/99 %      0.106   0.152
 2 19

 n = 2  l = 1  s =-0.5
        a extr         3.988
        b extr         0.324
        r extr         0.043
        r zero    
        r 90/99 %      0.092   0.140
 3 19

 n = 2  l = 1  s = 0.5
        a extr         3.820
        b extr        -0.548
        r extr         0.050
        r zero    
        r 90/99 %      0.103   0.156
 4 19

 n = 3  l = 0  s = 0.5
        a extr         0.997  -1.579   2.709
        b extr        -0.423   0.126  -0.061
        r extr         0.007   0.046   0.162
        r zero         0.019   0.081
        r 90/99 %      0.257   0.352
 5 19

 n = 3  l = 1  s =-0.5
        a extr         1.589  -2.683
        b extr         0.174  -0.061
        r extr         0.031   0.151
        r zero         0.068
        r 90/99 %      0.248   0.348
 6 19

 n = 3  l = 1  s = 0.5
        a extr         1.541  -2.588
        b extr        -0.289   0.115
        r extr         0.037   0.166
        r zero         0.078
        r 90/99 %      0.271   0.375
 7 19

 n = 3  l = 2  s =-0.5
        a extr         2.583
        b extr         0.145
        r extr         0.129
        r zero    
        r 90/99 %      0.245   0.356
 8 19

 n = 3  l = 2  s = 0.5
        a extr         2.559
        b extr        -0.209
        r extr         0.133
        r zero    
        r 90/99 %      0.251   0.365
 9 19

 n = 4  l = 0  s = 0.5
        a extr         0.505  -0.780   1.138  -1.916
        b extr        -0.215   0.064  -0.033   0.020
        r extr         0.006   0.044   0.133   0.364
        r zero         0.019   0.077   0.206
        r 90/99 %      0.552   0.745
 10 19

 n = 4  l = 1  s =-0.5
        a extr         0.771  -1.107   1.875
        b extr         0.085  -0.031   0.017
        r extr         0.030   0.122   0.361
        r zero         0.064   0.197
        r 90/99 %      0.559   0.764
 11 19

 n = 4  l = 1  s = 0.5
        a extr         0.742  -1.060   1.803
        b extr        -0.145   0.058  -0.034
        r extr         0.036   0.135   0.393
        r zero         0.073   0.215
        r 90/99 %      0.610   0.834
 12 19

 n = 4  l = 2  s =-0.5
        a extr         1.016  -1.717
        b extr         0.072  -0.032
        r extr         0.100   0.384
        r zero         0.188
        r 90/99 %      0.633   0.888
 13 19

 n = 4  l = 2  s = 0.5
        a extr         1.003  -1.697
        b extr        -0.105   0.047
        r extr         0.104   0.393
        r zero         0.193
        r 90/99 %      0.649   0.910
 14 19

 n = 5  l = 0  s = 0.5
        a extr         0.234  -0.360   0.513  -0.740   1.305
        b extr        -0.100   0.031  -0.016   0.009  -0.006
        r extr         0.006   0.044   0.130   0.309   0.791
        r zero         0.019   0.076   0.196   0.453
        r 90/99 %      1.213   1.658
 15 19

 n = 5  l = 1  s =-0.5
        a extr         0.336  -0.472   0.688  -1.242
        b extr         0.038  -0.013   0.008  -0.005
        r extr         0.030   0.119   0.306   0.829
        r zero         0.063   0.188   0.458
        r 90/99 %      1.324   1.833
 16 19

 n = 5  l = 1  s = 0.5
        a extr         0.318  -0.444   0.650  -1.181
        b extr        -0.062   0.025  -0.015   0.010
        r extr         0.036   0.132   0.333   0.906
        r zero         0.072   0.206   0.499
        r 90/99 %      1.445   2.025
 17 19

 n = 4  l = 3  s =-0.5
        a extr         1.535
        b extr         0.048
        r extr         0.347
        r zero    
        r 90/99 %      0.718   1.098
 18 19

 n = 4  l = 3  s = 0.5
        a extr         1.525
        b extr        -0.063
        r extr         0.352
        r zero    
        r 90/99 %      0.727   1.112
 19 19

 n = 6  l = 0  s = 0.5
        a extr         0.086  -0.132   0.187  -0.265   0.405  -0.798
        b extr        -0.037   0.011  -0.005   0.003  -0.002   0.002
        r extr         0.006   0.044   0.129   0.303   0.686   1.924
        r zero         0.019   0.076   0.195   0.438   1.015
        r 90/99 %      3.137   4.342
 20 19

 n = 6  l = 1  s =-0.5
        a extr         0.108  -0.152   0.218  -0.343   0.720
        b extr         0.012  -0.005   0.002  -0.002   0.001
        r extr         0.030   0.118   0.300   0.721   2.230
        r zero         0.063   0.186   0.445   1.099
        r 90/99 %      3.737   5.172
 21 19

 n = 6  l = 1  s = 0.5
        a extr         0.102  -0.143   0.206  -0.327   0.689
        b extr        -0.020   0.008  -0.005   0.003  -0.002
        r extr         0.035   0.131   0.328   0.791   2.471
        r zero         0.072   0.204   0.486   1.212
        r 90/99 %      4.079   5.645
 22 19

 n = 5  l = 2  s =-0.5
        a extr         0.346  -0.506   0.998
        b extr         0.025  -0.011   0.007
        r extr         0.097   0.324   1.054
        r zero         0.180   0.516
        r 90/99 %      1.927   2.803
 23 19

 n = 5  l = 2  s = 0.5
        a extr         0.336  -0.494   0.978
        b extr        -0.036   0.016  -0.010
        r extr         0.101   0.332   1.087
        r zero         0.185   0.529
        r 90/99 %      2.000   2.910
 24 19

 n = 5  l = 3  s =-0.5
        a extr         0.044  -0.414
        b extr         0.002  -0.001
        r extr         0.299   4.980
        r zero         0.603
        r 90/99 %      9.307  13.374
 25 19

 n = 5  l = 3  s = 0.5
        a extr         0.044  -0.414
        b extr        -0.002   0.001
        r extr         0.303   4.994
        r zero         0.612
        r 90/99 %      9.307  13.374
 26 19

 Total number of iterations needed for electron screening potential is 23



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000   -6420.38255078       0.00000000  -16553.83936043    
 2s   0.5    2.0000   -1149.69525407       0.00000000   -4093.35148753    
 2p  -0.5    2.0000   -1104.78066853       0.00000000   -4081.53912332    
 2p   0.5    4.0000    -946.07509990       0.00000000   -3264.77832220    
 3s   0.5    2.0000    -277.05571350       0.00000000   -1501.68778617    
 3p  -0.5    2.0000    -256.68582153       0.00000000   -1486.86598964    
 3p   0.5    4.0000    -221.23563907       0.00000000   -1272.66652971    
 3d  -0.5    4.0000    -187.64345363       0.00000000   -1257.42947690    
 3d   0.5    6.0000    -180.05500683       0.00000000   -1209.56275212    
 4s   0.5    2.0000     -63.62627248       0.00000000    -638.46594508    
 4p  -0.5    2.0000     -54.79169713       0.00000000    -620.59161596    
 4p   0.5    4.0000     -46.09045874       0.00000000    -545.87979626    
 4d  -0.5    4.0000     -31.65511172       0.00000000    -514.27482018    
 4d   0.5    6.0000     -30.02250349       0.00000000    -497.37425169    
 5s   0.5    2.0000     -11.77453841       0.00000000    -265.76586904    
 5p  -0.5    2.0000      -8.74352392       0.00000000    -245.68359807    
 5p   0.5    4.0000      -7.10046587       0.00000000    -217.99496039    
 4f  -0.5    6.0000     -11.24620792       0.00000000    -442.13392215    
 4f   0.5    8.0000     -10.87650857       0.00000000    -435.66194141    
 6s   0.5    2.0000      -2.04191219       0.00000000     -96.72338932  &v
 6p  -0.5    0.0000      -1.41090546       0.00000000     -81.03528170  &v
 6p   0.5    0.0000      -1.24060123       0.00000000     -72.93876198  &v
 5d  -0.5    4.0000      -2.91623785       0.00000000    -170.32576197  &v
 5d   0.5    6.0000      -2.72342699       0.00000000    -163.77388340  &v
 5f  -0.5    0.0000      -0.31425185       0.00000000     -33.48745817  &v
 5f   0.5    0.0000      -0.31387210       0.00000000     -33.35040764  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =   -25901.31671206
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =  -105504.79138704
 el-el  interaction energy =    16021.02951273
 vxc    correction         =     -844.92252613
 virial correction         =      132.18428452
 exchange + corr energy    =     -666.73796573
 kinetic energy from ev    =    48406.33817565
 potential energy          =   -90150.49984004
 ---------------------------------------------
 total energy              =   -41744.16166439


 virial theorem(nonrelativistic)
 --------------

 kinetic energy  *  2      =    96812.67635130
 potential energy          =   -90150.49984004
 virial correction         =      132.18428452
 ---------------------------------------------
 virial sum                =     6794.36079578
 ATM3       8-SEP-05   Pb Test -- GS 6s1 6p0 5d10                        &v&d
------------------------------------------------------------

 Pb all electron calculation 
 ---------------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 82.000000
 number of core orbitals    = 19
 number of valence orbitals =  7
 electronic charge          = 79.000000
 ionic charge               =  3.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    0   0.5   0.5    2.0000
  3    2    1  -0.5   0.5    2.0000
  4    2    1   0.5   1.5    4.0000
  5    3    0   0.5   0.5    2.0000
  6    3    1  -0.5   0.5    2.0000
  7    3    1   0.5   1.5    4.0000
  8    3    2  -0.5   1.5    4.0000
  9    3    2   0.5   2.5    6.0000
 10    4    0   0.5   0.5    2.0000
 11    4    1  -0.5   0.5    2.0000
 12    4    1   0.5   1.5    4.0000
 13    4    2  -0.5   1.5    4.0000
 14    4    2   0.5   2.5    6.0000
 15    5    0   0.5   0.5    2.0000
 16    5    1  -0.5   0.5    2.0000
 17    5    1   0.5   1.5    4.0000
 18    4    3  -0.5   2.5    6.0000
 19    4    3   0.5   3.5    8.0000
 20    6    0   0.5   0.5    1.0000
 21    6    1  -0.5   0.5    0.0000
 22    6    1   0.5   1.5    0.0000
 23    5    2  -0.5   1.5    4.0000
 24    5    2   0.5   2.5    6.0000
 25    5    3  -0.5   2.5    0.0000
 26    5    3   0.5   3.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.380E-06 , ... , r(1216) = 119.197
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         6.603
        b extr        -2.172
        r extr         0.010
        r zero    
        r 90/99 %      0.030   0.049
 1 19

 n = 2  l = 0  s = 0.5
        a extr         2.126  -3.958
        b extr        -0.882   0.254
        r extr         0.007   0.057
        r zero         0.020
        r 90/99 %      0.106   0.152
 2 19

 n = 2  l = 1  s =-0.5
        a extr         3.988
        b extr         0.324
        r extr         0.043
        r zero    
        r 90/99 %      0.092   0.140
 3 19

 n = 2  l = 1  s = 0.5
        a extr         3.820
        b extr        -0.548
        r extr         0.050
        r zero    
        r 90/99 %      0.103   0.156
 4 19

 n = 3  l = 0  s = 0.5
        a extr         0.997  -1.579   2.709
        b extr        -0.423   0.126  -0.061
        r extr         0.007   0.046   0.162
        r zero         0.019   0.081
        r 90/99 %      0.257   0.352
 5 19

 n = 3  l = 1  s =-0.5
        a extr         1.589  -2.683
        b extr         0.174  -0.061
        r extr         0.031   0.151
        r zero         0.068
        r 90/99 %      0.248   0.348
 6 19

 n = 3  l = 1  s = 0.5
        a extr         1.541  -2.588
        b extr        -0.289   0.115
        r extr         0.037   0.166
        r zero         0.078
        r 90/99 %      0.271   0.375
 7 19

 n = 3  l = 2  s =-0.5
        a extr         2.583
        b extr         0.145
        r extr         0.129
        r zero    
        r 90/99 %      0.245   0.356
 8 19

 n = 3  l = 2  s = 0.5
        a extr         2.559
        b extr        -0.209
        r extr         0.133
        r zero    
        r 90/99 %      0.251   0.365
 9 19

 n = 4  l = 0  s = 0.5
        a extr         0.505  -0.780   1.138  -1.916
        b extr        -0.215   0.064  -0.033   0.020
        r extr         0.006   0.044   0.133   0.364
        r zero         0.019   0.077   0.206
        r 90/99 %      0.552   0.745
 10 19

 n = 4  l = 1  s =-0.5
        a extr         0.771  -1.107   1.875
        b extr         0.085  -0.031   0.017
        r extr         0.030   0.122   0.361
        r zero         0.064   0.197
        r 90/99 %      0.559   0.764
 11 19

 n = 4  l = 1  s = 0.5
        a extr         0.742  -1.060   1.803
        b extr        -0.145   0.058  -0.034
        r extr         0.036   0.135   0.393
        r zero         0.073   0.215
        r 90/99 %      0.610   0.834
 12 19

 n = 4  l = 2  s =-0.5
        a extr         1.016  -1.717
        b extr         0.072  -0.032
        r extr         0.100   0.384
        r zero         0.188
        r 90/99 %      0.633   0.888
 13 19

 n = 4  l = 2  s = 0.5
        a extr         1.003  -1.697
        b extr        -0.105   0.047
        r extr         0.104   0.393
        r zero         0.193
        r 90/99 %      0.649   0.910
 14 19

 n = 5  l = 0  s = 0.5
        a extr         0.234  -0.360   0.513  -0.740   1.305
        b extr        -0.100   0.031  -0.016   0.009  -0.006
        r extr         0.006   0.044   0.130   0.309   0.791
        r zero         0.019   0.076   0.196   0.453
        r 90/99 %      1.213   1.658
 15 19

 n = 5  l = 1  s =-0.5
        a extr         0.336  -0.473   0.688  -1.242
        b extr         0.038  -0.013   0.008  -0.005
        r extr         0.030   0.119   0.306   0.829
        r zero         0.063   0.188   0.458
        r 90/99 %      1.324   1.810
 16 19

 n = 5  l = 1  s = 0.5
        a extr         0.318  -0.445   0.651  -1.182
        b extr        -0.062   0.025  -0.015   0.010
        r extr         0.036   0.132   0.333   0.906
        r zero         0.072   0.206   0.499
        r 90/99 %      1.445   2.025
 17 19

 n = 4  l = 3  s =-0.5
        a extr         1.535
        b extr         0.048
        r extr         0.347
        r zero    
        r 90/99 %      0.718   1.098
 18 19

 n = 4  l = 3  s = 0.5
        a extr         1.525
        b extr        -0.063
        r extr         0.352
        r zero    
        r 90/99 %      0.727   1.112
 19 19

 n = 6  l = 0  s = 0.5
        a extr         0.090  -0.139   0.197  -0.280   0.427  -0.823
        b extr        -0.039   0.011  -0.006   0.003  -0.003   0.002
        r extr         0.006   0.044   0.129   0.303   0.685   1.884
        r zero         0.019   0.076   0.195   0.438   1.013
        r 90/99 %      2.984   4.079
 20 19

 n = 6  l = 1  s =-0.5
        a extr         0.119  -0.167   0.239  -0.376   0.757
        b extr         0.013  -0.005   0.003  -0.002   0.001
        r extr         0.030   0.118   0.300   0.720   2.142
        r zero         0.063   0.186   0.445   1.093
        r 90/99 %      3.467   4.739
 21 19

 n = 6  l = 1  s = 0.5
        a extr         0.114  -0.159   0.230  -0.364   0.728
        b extr        -0.022   0.009  -0.005   0.003  -0.002
        r extr         0.035   0.131   0.328   0.788   2.350
        r zero         0.072   0.204   0.485   1.203
        r 90/99 %      3.737   5.108
 22 19

 n = 5  l = 2  s =-0.5
        a extr         0.349  -0.511   1.005
        b extr         0.025  -0.011   0.007
        r extr         0.097   0.324   1.053
        r zero         0.180   0.516
        r 90/99 %      1.879   2.734
 23 19

 n = 5  l = 2  s = 0.5
        a extr         0.340  -0.499   0.987
        b extr        -0.036   0.017  -0.010
        r extr         0.101   0.332   1.085
        r zero         0.185   0.529
        r 90/99 %      1.951   2.838
 24 19

 n = 5  l = 3  s =-0.5
        a extr         0.109  -0.526
        b extr         0.004  -0.002
        r extr         0.298   3.139
        r zero         0.598
        r 90/99 %      5.788   8.213
 25 19

 n = 5  l = 3  s = 0.5
        a extr         0.109  -0.526
        b extr        -0.005   0.002
        r extr         0.302   3.160
        r zero         0.607
        r 90/99 %      5.788   8.317
 26 19

 Total number of iterations needed for electron screening potential is 23



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000   -6421.27526236       0.00000000  -16553.85283717    
 2s   0.5    2.0000   -1150.57659806       0.00000000   -4093.35815490    
 2p  -0.5    2.0000   -1105.66292975       0.00000000   -4081.54883144    
 2p   0.5    4.0000    -946.95634794       0.00000000   -3264.78384440    
 3s   0.5    2.0000    -277.93613648       0.00000000   -1501.68944355    
 3p  -0.5    2.0000    -257.56630074       0.00000000   -1486.86732038    
 3p   0.5    4.0000    -222.11598535       0.00000000   -1272.66803040    
 3d  -0.5    4.0000    -188.52333915       0.00000000   -1257.42918078    
 3d   0.5    6.0000    -180.93489269       0.00000000   -1209.56244856    
 4s   0.5    2.0000     -64.50583355       0.00000000    -638.47169615    
 4p  -0.5    2.0000     -55.67121128       0.00000000    -620.59865371    
 4p   0.5    4.0000     -46.96971959       0.00000000    -545.89045047    
 4d  -0.5    4.0000     -32.53410416       0.00000000    -514.28919092    
 4d   0.5    6.0000     -30.90139560       0.00000000    -497.38993884    
 5s   0.5    2.0000     -12.64811797       0.00000000    -265.82044971    
 5p  -0.5    2.0000      -9.61604789       0.00000000    -245.79736861    
 5p   0.5    4.0000      -7.97083579       0.00000000    -218.21226274    
 4f  -0.5    6.0000     -12.12479614       0.00000000    -442.16627213    
 4f   0.5    8.0000     -11.75503672       0.00000000    -435.69564222    
 6s   0.5    1.0000      -2.78231261       0.00000000    -100.89911829  &v
 6p  -0.5    0.0000      -2.09354235       0.00000000     -86.91626750  &v
 6p   0.5    0.0000      -1.88492671       0.00000000     -79.16558791  &v
 5d  -0.5    4.0000      -3.76985803       0.00000000    -171.79438960  &v
 5d   0.5    6.0000      -3.57332338       0.00000000    -165.48903686  &v
 5f  -0.5    0.0000      -0.76854732       0.00000000     -54.33003023  &v
 5f   0.5    0.0000      -0.76626361       0.00000000     -53.89987621  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =   -25968.30668944
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =  -105430.38934284
 el-el  interaction energy =    15951.40822008
 vxc    correction         =     -843.96864777
 virial correction         =      132.11904114
 exchange + corr energy    =     -666.00624611
 kinetic energy from ev    =    48403.23486101
 potential energy          =   -90144.98736887
 ---------------------------------------------
 total energy              =   -41741.75250786


 virial theorem(nonrelativistic)
 --------------

 kinetic energy  *  2      =    96806.46972202
 potential energy          =   -90144.98736887
 virial correction         =      132.11904114
 ---------------------------------------------
 virial sum                =     6793.60139429
 ATM3       8-SEP-05   Pb Test -- GS 6s1 6p2 5d10                        &v&d
------------------------------------------------------------

 Pb all electron calculation 
 ---------------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 82.000000
 number of core orbitals    = 19
 number of valence orbitals =  7
 electronic charge          = 81.000000
 ionic charge               =  1.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    0   0.5   0.5    2.0000
  3    2    1  -0.5   0.5    2.0000
  4    2    1   0.5   1.5    4.0000
  5    3    0   0.5   0.5    2.0000
  6    3    1  -0.5   0.5    2.0000
  7    3    1   0.5   1.5    4.0000
  8    3    2  -0.5   1.5    4.0000
  9    3    2   0.5   2.5    6.0000
 10    4    0   0.5   0.5    2.0000
 11    4    1  -0.5   0.5    2.0000
 12    4    1   0.5   1.5    4.0000
 13    4    2  -0.5   1.5    4.0000
 14    4    2   0.5   2.5    6.0000
 15    5    0   0.5   0.5    2.0000
 16    5    1  -0.5   0.5    2.0000
 17    5    1   0.5   1.5    4.0000
 18    4    3  -0.5   2.5    6.0000
 19    4    3   0.5   3.5    8.0000
 20    6    0   0.5   0.5    1.0000
 21    6    1  -0.5   0.5    0.6667
 22    6    1   0.5   1.5    1.3333
 23    5    2  -0.5   1.5    4.0000
 24    5    2   0.5   2.5    6.0000
 25    5    3  -0.5   2.5    0.0000
 26    5    3   0.5   3.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.380E-06 , ... , r(1216) = 119.197
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         6.603
        b extr        -2.172
        r extr         0.010
        r zero    
        r 90/99 %      0.030   0.049
 1 19

 n = 2  l = 0  s = 0.5
        a extr         2.126  -3.958
        b extr        -0.882   0.254
        r extr         0.007   0.057
        r zero         0.020
        r 90/99 %      0.106   0.152
 2 19

 n = 2  l = 1  s =-0.5
        a extr         3.988
        b extr         0.324
        r extr         0.043
        r zero    
        r 90/99 %      0.092   0.140
 3 19

 n = 2  l = 1  s = 0.5
        a extr         3.820
        b extr        -0.548
        r extr         0.050
        r zero    
        r 90/99 %      0.103   0.156
 4 19

 n = 3  l = 0  s = 0.5
        a extr         0.997  -1.579   2.709
        b extr        -0.423   0.126  -0.061
        r extr         0.007   0.046   0.162
        r zero         0.019   0.081
        r 90/99 %      0.257   0.352
 5 19

 n = 3  l = 1  s =-0.5
        a extr         1.589  -2.683
        b extr         0.174  -0.061
        r extr         0.031   0.151
        r zero         0.068
        r 90/99 %      0.248   0.348
 6 19

 n = 3  l = 1  s = 0.5
        a extr         1.541  -2.588
        b extr        -0.289   0.115
        r extr         0.037   0.166
        r zero         0.078
        r 90/99 %      0.271   0.375
 7 19

 n = 3  l = 2  s =-0.5
        a extr         2.583
        b extr         0.145
        r extr         0.129
        r zero    
        r 90/99 %      0.245   0.356
 8 19

 n = 3  l = 2  s = 0.5
        a extr         2.559
        b extr        -0.209
        r extr         0.133
        r zero    
        r 90/99 %      0.251   0.365
 9 19

 n = 4  l = 0  s = 0.5
        a extr         0.505  -0.780   1.138  -1.916
        b extr        -0.215   0.064  -0.033   0.020
        r extr         0.006   0.044   0.133   0.364
        r zero         0.019   0.077   0.206
        r 90/99 %      0.552   0.745
 10 19

 n = 4  l = 1  s =-0.5
        a extr         0.771  -1.107   1.875
        b extr         0.085  -0.031   0.017
        r extr         0.030   0.122   0.361
        r zero         0.064   0.197
        r 90/99 %      0.559   0.764
 11 19

 n = 4  l = 1  s = 0.5
        a extr         0.742  -1.060   1.803
        b extr        -0.145   0.058  -0.034
        r extr         0.036   0.135   0.393
        r zero         0.073   0.215
        r 90/99 %      0.610   0.834
 12 19

 n = 4  l = 2  s =-0.5
        a extr         1.016  -1.717
        b extr         0.072  -0.032
        r extr         0.100   0.384
        r zero         0.188
        r 90/99 %      0.633   0.888
 13 19

 n = 4  l = 2  s = 0.5
        a extr         1.003  -1.697
        b extr        -0.105   0.047
        r extr         0.104   0.393
        r zero         0.193
        r 90/99 %      0.649   0.910
 14 19

 n = 5  l = 0  s = 0.5
        a extr         0.234  -0.360   0.513  -0.740   1.305
        b extr        -0.100   0.031  -0.016   0.009  -0.006
        r extr         0.006   0.044   0.130   0.309   0.791
        r zero         0.019   0.076   0.196   0.453
        r 90/99 %      1.213   1.658
 15 19

 n = 5  l = 1  s =-0.5
        a extr         0.336  -0.472   0.688  -1.242
        b extr         0.038  -0.013   0.008  -0.005
        r extr         0.030   0.119   0.306   0.829
        r zero         0.063   0.188   0.458
        r 90/99 %      1.324   1.833
 16 19

 n = 5  l = 1  s = 0.5
        a extr         0.318  -0.445   0.650  -1.181
        b extr        -0.062   0.025  -0.015   0.010
        r extr         0.036   0.132   0.333   0.906
        r zero         0.072   0.206   0.499
        r 90/99 %      1.445   2.025
 17 19

 n = 4  l = 3  s =-0.5
        a extr         1.535
        b extr         0.048
        r extr         0.347
        r zero    
        r 90/99 %      0.718   1.098
 18 19

 n = 4  l = 3  s = 0.5
        a extr         1.525
        b extr        -0.063
        r extr         0.352
        r zero    
        r 90/99 %      0.727   1.112
 19 19

 n = 6  l = 0  s = 0.5
        a extr         0.084  -0.129   0.183  -0.259   0.396  -0.784
        b extr        -0.036   0.010  -0.005   0.003  -0.002   0.002
        r extr         0.006   0.044   0.129   0.303   0.686   1.935
        r zero         0.019   0.076   0.195   0.438   1.016
        r 90/99 %      3.216   4.508
 20 19

 n = 6  l = 1  s =-0.5
        a extr         0.102  -0.143   0.205  -0.324   0.691
        b extr         0.011  -0.004   0.002  -0.001   0.001
        r extr         0.030   0.118   0.301   0.722   2.280
        r zero         0.063   0.186   0.445   1.100
        r 90/99 %      3.978   5.645
 21 19

 n = 6  l = 1  s = 0.5
        a extr         0.094  -0.131   0.189  -0.300   0.653
        b extr        -0.018   0.008  -0.004   0.003  -0.002
        r extr         0.035   0.131   0.328   0.792   2.560
        r zero         0.072   0.204   0.486   1.215
        r 90/99 %      4.452   6.317
 22 19

 n = 5  l = 2  s =-0.5
        a extr         0.346  -0.506   0.998
        b extr         0.025  -0.011   0.007
        r extr         0.097   0.324   1.054
        r zero         0.180   0.516
        r 90/99 %      1.927   2.838
 23 19

 n = 5  l = 2  s = 0.5
        a extr         0.336  -0.494   0.978
        b extr        -0.036   0.016  -0.010
        r extr         0.101   0.332   1.087
        r zero         0.185   0.529
        r 90/99 %      2.000   2.947
 24 19

 n = 5  l = 3  s =-0.5
        a extr         0.008  -0.279
        b extr         0.000   0.000
        r extr         0.300  10.600
        r zero         0.607
        r 90/99 %     19.951  28.668
 25 19

 n = 5  l = 3  s = 0.5
        a extr         0.008  -0.279
        b extr         0.000   0.000
        r extr         0.304  10.606
        r zero         0.616
        r 90/99 %     20.202  28.668
 26 19

 Total number of iterations needed for electron screening potential is 26



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000   -6419.83702422       0.00000000  -16553.84748350    
 2s   0.5    2.0000   -1149.15001011       0.00000000   -4093.34870867    
 2p  -0.5    2.0000   -1104.23430957       0.00000000   -4081.53479657    
 2p   0.5    4.0000    -945.52914984       0.00000000   -3264.77468269    
 3s   0.5    2.0000    -276.51208604       0.00000000   -1501.68526318    
 3p  -0.5    2.0000    -256.14193869       0.00000000   -1486.86292021    
 3p   0.5    4.0000    -220.69191195       0.00000000   -1272.66390341    
 3d  -0.5    4.0000    -187.09961934       0.00000000   -1257.42643611    
 3d   0.5    6.0000    -179.51123335       0.00000000   -1209.55992806    
 4s   0.5    2.0000     -63.08344957       0.00000000    -638.46414401    
 4p  -0.5    2.0000     -54.24881791       0.00000000    -620.58959888    
 4p   0.5    4.0000     -45.54763939       0.00000000    -545.87838556    
 4d  -0.5    4.0000     -31.11229190       0.00000000    -514.27286897    
 4d   0.5    6.0000     -29.47970189       0.00000000    -497.37236669    
 5s   0.5    2.0000     -11.23238163       0.00000000    -265.77137060    
 5p  -0.5    2.0000      -8.20112690       0.00000000    -245.70817310    
 5p   0.5    4.0000      -6.55759522       0.00000000    -218.04693314    
 4f  -0.5    6.0000     -10.70349165       0.00000000    -442.12983496    
 4f   0.5    8.0000     -10.33380200       0.00000000    -435.65786398    
 6s   0.5    1.0000      -1.51486554       0.00000000     -94.87599586  &v
 6p  -0.5    0.6667      -0.91435822       0.00000000     -77.18993679  &v
 6p   0.5    1.3333      -0.76696953       0.00000000     -68.24794345  &v
 5d  -0.5    4.0000      -2.37160659       0.00000000    -170.31596386  &v
 5d   0.5    6.0000      -2.17875062       0.00000000    -163.70901017  &v
 5f  -0.5    0.0000      -0.07369696       0.00000000     -15.58799391  &v
 5f   0.5    0.0000      -0.07368282       0.00000000     -15.57582884  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =   -25857.97809093
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =  -105548.36457515
 el-el  interaction energy =    16064.79763907
 vxc    correction         =     -845.33487479
 virial correction         =      132.21664257
 exchange + corr energy    =     -667.05531674
 kinetic energy from ev    =    48406.12608088
 potential energy          =   -90150.62225282
 ---------------------------------------------
 total energy              =   -41744.49617194


 virial theorem(nonrelativistic)
 --------------

 kinetic energy  *  2      =    96812.25216176
 potential energy          =   -90150.62225282
 virial correction         =      132.21664257
 ---------------------------------------------
 virial sum                =     6793.84655151
 ATM3       8-SEP-05   Pb Test -- GS 6s2 6p2 5d9                         &v&d
------------------------------------------------------------

 Pb all electron calculation 
 ---------------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 82.000000
 number of core orbitals    = 19
 number of valence orbitals =  7
 electronic charge          = 81.000000
 ionic charge               =  1.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    0   0.5   0.5    2.0000
  3    2    1  -0.5   0.5    2.0000
  4    2    1   0.5   1.5    4.0000
  5    3    0   0.5   0.5    2.0000
  6    3    1  -0.5   0.5    2.0000
  7    3    1   0.5   1.5    4.0000
  8    3    2  -0.5   1.5    4.0000
  9    3    2   0.5   2.5    6.0000
 10    4    0   0.5   0.5    2.0000
 11    4    1  -0.5   0.5    2.0000
 12    4    1   0.5   1.5    4.0000
 13    4    2  -0.5   1.5    4.0000
 14    4    2   0.5   2.5    6.0000
 15    5    0   0.5   0.5    2.0000
 16    5    1  -0.5   0.5    2.0000
 17    5    1   0.5   1.5    4.0000
 18    4    3  -0.5   2.5    6.0000
 19    4    3   0.5   3.5    8.0000
 20    6    0   0.5   0.5    2.0000
 21    6    1  -0.5   0.5    0.6667
 22    6    1   0.5   1.5    1.3333
 23    5    2  -0.5   1.5    3.6000
 24    5    2   0.5   2.5    5.4000
 25    5    3  -0.5   2.5    0.0000
 26    5    3   0.5   3.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.380E-06 , ... , r(1216) = 119.197
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         6.603
        b extr        -2.172
        r extr         0.010
        r zero    
        r 90/99 %      0.030   0.049
 1 19

 n = 2  l = 0  s = 0.5
        a extr         2.126  -3.958
        b extr        -0.882   0.254
        r extr         0.007   0.057
        r zero         0.020
        r 90/99 %      0.106   0.152
 2 19

 n = 2  l = 1  s =-0.5
        a extr         3.988
        b extr         0.324
        r extr         0.043
        r zero    
        r 90/99 %      0.092   0.140
 3 19

 n = 2  l = 1  s = 0.5
        a extr         3.820
        b extr        -0.548
        r extr         0.050
        r zero    
        r 90/99 %      0.103   0.156
 4 19

 n = 3  l = 0  s = 0.5
        a extr         0.997  -1.579   2.709
        b extr        -0.423   0.126  -0.061
        r extr         0.007   0.046   0.162
        r zero         0.019   0.081
        r 90/99 %      0.257   0.352
 5 19

 n = 3  l = 1  s =-0.5
        a extr         1.589  -2.683
        b extr         0.174  -0.061
        r extr         0.031   0.151
        r zero         0.068
        r 90/99 %      0.248   0.348
 6 19

 n = 3  l = 1  s = 0.5
        a extr         1.541  -2.588
        b extr        -0.289   0.115
        r extr         0.037   0.166
        r zero         0.078
        r 90/99 %      0.271   0.375
 7 19

 n = 3  l = 2  s =-0.5
        a extr         2.583
        b extr         0.145
        r extr         0.129
        r zero    
        r 90/99 %      0.245   0.356
 8 19

 n = 3  l = 2  s = 0.5
        a extr         2.559
        b extr        -0.209
        r extr         0.133
        r zero    
        r 90/99 %      0.251   0.365
 9 19

 n = 4  l = 0  s = 0.5
        a extr         0.505  -0.780   1.138  -1.916
        b extr        -0.215   0.064  -0.033   0.020
        r extr         0.006   0.044   0.133   0.364
        r zero         0.019   0.077   0.206
        r 90/99 %      0.552   0.745
 10 19

 n = 4  l = 1  s =-0.5
        a extr         0.771  -1.107   1.876
        b extr         0.085  -0.031   0.017
        r extr         0.030   0.122   0.361
        r zero         0.064   0.197
        r 90/99 %      0.559   0.764
 11 19

 n = 4  l = 1  s = 0.5
        a extr         0.742  -1.060   1.803
        b extr        -0.145   0.058  -0.034
        r extr         0.036   0.135   0.393
        r zero         0.073   0.215
        r 90/99 %      0.610   0.834
 12 19

 n = 4  l = 2  s =-0.5
        a extr         1.016  -1.717
        b extr         0.072  -0.032
        r extr         0.100   0.384
        r zero         0.188
        r 90/99 %      0.633   0.888
 13 19

 n = 4  l = 2  s = 0.5
        a extr         1.003  -1.697
        b extr        -0.105   0.047
        r extr         0.104   0.393
        r zero         0.193
        r 90/99 %      0.649   0.910
 14 19

 n = 5  l = 0  s = 0.5
        a extr         0.235  -0.361   0.514  -0.741   1.308
        b extr        -0.100   0.031  -0.016   0.009  -0.006
        r extr         0.006   0.044   0.130   0.309   0.790
        r zero         0.019   0.076   0.196   0.453
        r 90/99 %      1.213   1.658
 15 19

 n = 5  l = 1  s =-0.5
        a extr         0.338  -0.474   0.691  -1.245
        b extr         0.038  -0.013   0.008  -0.005
        r extr         0.030   0.119   0.306   0.828
        r zero         0.063   0.188   0.458
        r 90/99 %      1.308   1.810
 16 19

 n = 5  l = 1  s = 0.5
        a extr         0.320  -0.447   0.654  -1.186
        b extr        -0.063   0.025  -0.015   0.010
        r extr         0.036   0.132   0.333   0.904
        r zero         0.072   0.206   0.499
        r 90/99 %      1.445   2.000
 17 19

 n = 4  l = 3  s =-0.5
        a extr         1.535
        b extr         0.048
        r extr         0.347
        r zero    
        r 90/99 %      0.718   1.098
 18 19

 n = 4  l = 3  s = 0.5
        a extr         1.526
        b extr        -0.063
        r extr         0.352
        r zero    
        r 90/99 %      0.727   1.112
 19 19

 n = 6  l = 0  s = 0.5
        a extr         0.087  -0.133   0.189  -0.268   0.409  -0.797
        b extr        -0.037   0.011  -0.005   0.003  -0.002   0.002
        r extr         0.006   0.044   0.129   0.303   0.684   1.903
        r zero         0.019   0.076   0.195   0.438   1.011
        r 90/99 %      3.137   4.396
 20 19

 n = 6  l = 1  s =-0.5
        a extr         0.107  -0.150   0.215  -0.338   0.706
        b extr         0.012  -0.004   0.002  -0.001   0.001
        r extr         0.030   0.118   0.300   0.719   2.223
        r zero         0.063   0.186   0.445   1.093
        r 90/99 %      3.880   5.506
 21 19

 n = 6  l = 1  s = 0.5
        a extr         0.098  -0.137   0.198  -0.313   0.666
        b extr        -0.019   0.008  -0.005   0.003  -0.002
        r extr         0.035   0.131   0.328   0.788   2.490
        r zero         0.072   0.204   0.485   1.204
        r 90/99 %      4.288   6.085
 22 19

 n = 5  l = 2  s =-0.5
        a extr         0.352  -0.516   1.011
        b extr         0.025  -0.011   0.007
        r extr         0.097   0.324   1.047
        r zero         0.180   0.516
        r 90/99 %      1.879   2.734
 23 19

 n = 5  l = 2  s = 0.5
        a extr         0.344  -0.504   0.992
        b extr        -0.037   0.017  -0.010
        r extr         0.101   0.332   1.078
        r zero         0.185   0.529
        r 90/99 %      1.951   2.874
 24 19

 n = 5  l = 3  s =-0.5
        a extr         0.009  -0.274
        b extr         0.000   0.000
        r extr         0.299  11.157
        r zero         0.603
        r 90/99 %     20.713  29.394
 25 19

 n = 5  l = 3  s = 0.5
        a extr         0.009  -0.274
        b extr         0.000   0.000
        r extr         0.303  11.165
        r zero         0.612
        r 90/99 %     20.713  29.394
 26 19

 Total number of iterations needed for electron screening potential is 22



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000   -6420.15209244       0.00000000  -16553.82520119    
 2s   0.5    2.0000   -1149.48540504       0.00000000   -4093.34419994    
 2p  -0.5    2.0000   -1104.56822884       0.00000000   -4081.52036917    
 2p   0.5    4.0000    -945.86462502       0.00000000   -3264.76946849    
 3s   0.5    2.0000    -276.83985694       0.00000000   -1501.69891850    
 3p  -0.5    2.0000    -256.47015981       0.00000000   -1486.87882025    
 3p   0.5    4.0000    -221.01947662       0.00000000   -1272.67658632    
 3d  -0.5    4.0000    -187.42995952       0.00000000   -1257.44684669    
 3d   0.5    6.0000    -179.84121421       0.00000000   -1209.57957242    
 4s   0.5    2.0000     -63.40513195       0.00000000    -638.48869341    
 4p  -0.5    2.0000     -54.57053996       0.00000000    -620.61640424    
 4p   0.5    4.0000     -45.86852799       0.00000000    -545.90483250    
 4d  -0.5    4.0000     -31.43345856       0.00000000    -514.31192218    
 4d   0.5    6.0000     -29.80057709       0.00000000    -497.41333498    
 5s   0.5    2.0000     -11.52535025       0.00000000    -266.38464404    
 5p  -0.5    2.0000      -8.48444573       0.00000000    -246.59783991    
 5p   0.5    4.0000      -6.82493972       0.00000000    -219.21656478    
 4f  -0.5    6.0000     -11.02294460       0.00000000    -442.25797214    
 4f   0.5    8.0000     -10.65301789       0.00000000    -435.79393384    
 6s   0.5    2.0000      -1.59834168       0.00000000     -97.33133227  &v
 6p  -0.5    0.6667      -0.96835970       0.00000000     -79.88232161  &v
 6p   0.5    1.3333      -0.80657559       0.00000000     -70.62619368  &v
 5d  -0.5    3.6000      -2.59118791       0.00000000    -173.21748838  &v
 5d   0.5    5.4000      -2.39020922       0.00000000    -166.80206533  &v
 5f  -0.5    0.0000      -0.07219200       0.00000000     -15.13272309  &v
 5f   0.5    0.0000      -0.07217469       0.00000000     -15.11643643  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =   -25881.13202698
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =  -105524.27172793
 el-el  interaction energy =    16040.67171149
 vxc    correction         =     -844.66385074
 virial correction         =      132.21004152
 exchange + corr energy    =     -666.55039843
 kinetic energy from ev    =    48406.46012871
 potential energy          =   -90150.15041488
 ---------------------------------------------
 total energy              =   -41743.69028617


 virial theorem(nonrelativistic)
 --------------

 kinetic energy  *  2      =    96812.92025742
 potential energy          =   -90150.15041488
 virial correction         =      132.21004152
 ---------------------------------------------
 virial sum                =     6794.97988406
                                                                              
#                                                                             
# Pseudopotential test calculations                                           
#                                                                             

 &d total energy differences in series

 &d          1        2        3        4        5        6        7        8
 &d  1    0.0000
 &d  2    0.6312   0.0000
 &d  3    1.2894   0.6582   0.0000
 &d  4    0.5111  -0.1201  -0.7783   0.0000
 &d  5    1.5334   0.9022   0.2440   1.0223   0.0000
 &d  6    3.9425   3.3113   2.6531   3.4314   2.4092   0.0000
 &d  7    1.1989   0.5677  -0.0905   0.6878  -0.3345  -2.7437   0.0000
 &d  8    2.0047   1.3736   0.7153   1.4937   0.4714  -1.9378   0.8059   0.0000

*----- End of series ----* spdfg &d&v

 ATM3       8-SEP-05   Pb Test -- GS 6s2 6p2 5d10                        &v&d
------------------------------------------------------------

 Pb pseudopotential test
 -----------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 14.000000
 number of core orbitals    =  0
 number of valence orbitals =  7
 electronic charge          = 14.000000
 ionic charge               =  0.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    1  -0.5   0.5    0.6667
  3    2    1   0.5   1.5    1.3333
  4    3    2  -0.5   1.5    4.0000
  5    3    2   0.5   2.5    6.0000
  6    4    3  -0.5   2.5    0.0000
  7    4    3   0.5   3.5    0.0000
Setting up ionic potential


 Pb  ca  rel  nc    pseudopotential read from tape
 ATM3       8-SEP-05      Troullier-Martins                       
 6s 2.00r r= 1.98/6p 2.00r r= 2.30/5d10.00r r= 1.98/5f 0.00r r= 1.48/  


 radial grid parameters

 r(1) = .0 , r(2) =0.38E-06 , ... , r(1216) =119.20



 n = 1  l = 0  s = 0.5
        a extr         0.760
        r extr         1.968
        r zero    
        r 90/99 %      3.424   4.859
 1 0

 n = 2  l = 1  s =-0.5
        a extr         0.638
        r extr         2.392
        r zero    
        r 90/99 %      4.564   6.809
 2 0

 n = 2  l = 1  s = 0.5
        a extr         0.584
        r extr         2.757
        r zero    
        r 90/99 %      5.370   8.011
 3 0

 n = 3  l = 2  s =-0.5
        a extr         0.995
        r extr         1.074
        r zero    
        r 90/99 %      1.951   2.910
 4 0

 n = 3  l = 2  s = 0.5
        a extr         0.972
        r extr         1.104
        r zero    
        r 90/99 %      2.025   3.022
 5 0

 n = 4  l = 3  s =-0.5
        a extr         0.221
        r extr       111.321
        r zero    
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 6 0

 n = 4  l = 3  s = 0.5
        a extr         0.221
        r extr       111.321
        r zero    
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 7 0

 Total number of iterations needed for electron screening potential is 12



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000      -0.89745785       0.55470676     -12.57199926  &v
 2p  -0.5    0.6667      -0.35376241       0.65516254     -10.30754631  &v
 2p   0.5    1.3333      -0.24421711       0.48204412      -8.98278326  &v
 3d  -0.5    4.0000      -1.67767523       7.14024701     -24.31874550  &v
 3d   0.5    6.0000      -1.48717182       6.67411857     -23.43450762  &v
 4f  -0.5    0.0000       0.00000000       0.00245114      -0.26619111  &v
 4f   0.5    0.0000       0.00000000       0.00245114      -0.26619111  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =      -17.99011194
 kinetic energy from ek    =       70.79461352
 el-ion interaction energy =     -281.87476815
 el-el  interaction energy =      105.87337667
 vxc    correction         =      -18.65670355
 virial correction         =        0.98349405
 exchange + corr energy    =      -14.23840118
 kinetic energy from ev    =       70.79460642
 potential energy          =     -190.23979266
 ---------------------------------------------
 total energy              =     -119.44518624
 ATM3       8-SEP-05   Pb Test -- GS 6s1 6p3 5d10                        &v&d
------------------------------------------------------------

 Pb pseudopotential test
 -----------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 14.000000
 number of core orbitals    =  0
 number of valence orbitals =  7
 electronic charge          = 14.000000
 ionic charge               =  0.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    1.0000
  2    2    1  -0.5   0.5    1.0000
  3    2    1   0.5   1.5    2.0000
  4    3    2  -0.5   1.5    4.0000
  5    3    2   0.5   2.5    6.0000
  6    4    3  -0.5   2.5    0.0000
  7    4    3   0.5   3.5    0.0000
Setting up ionic potential


 Pb  ca  rel  nc    pseudopotential read from tape
 ATM3       8-SEP-05      Troullier-Martins                       
 6s 2.00r r= 1.98/6p 2.00r r= 2.30/5d10.00r r= 1.98/5f 0.00r r= 1.48/  


 radial grid parameters

 r(1) = .0 , r(2) =0.38E-06 , ... , r(1216) =119.20



 n = 1  l = 0  s = 0.5
        a extr         0.769
        r extr         1.951
        r zero    
        r 90/99 %      3.339   4.739
 1 0

 n = 2  l = 1  s =-0.5
        a extr         0.654
        r extr         2.346
        r zero    
        r 90/99 %      4.396   6.477
 2 0

 n = 2  l = 1  s = 0.5
        a extr         0.603
        r extr         2.686
        r zero    
        r 90/99 %      5.108   7.525
 3 0

 n = 3  l = 2  s =-0.5
        a extr         0.998
        r extr         1.073
        r zero    
        r 90/99 %      1.927   2.874
 4 0

 n = 3  l = 2  s = 0.5
        a extr         0.976
        r extr         1.103
        r zero    
        r 90/99 %      2.000   2.984
 5 0

 n = 4  l = 3  s =-0.5
        a extr         0.221
        r extr       111.321
        r zero    
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 6 0

 n = 4  l = 3  s = 0.5
        a extr         0.221
        r extr       111.321
        r zero    
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 7 0

 Total number of iterations needed for electron screening potential is 14



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    1.0000      -0.97716101       0.57498056     -12.70107769  &v
 2p  -0.5    1.0000      -0.41279344       0.69786972     -10.56828802  &v
 2p   0.5    2.0000      -0.29165883       0.52183510      -9.28266928  &v
 3d  -0.5    4.0000      -1.79954891       7.18522132     -24.39061743  &v
 3d   0.5    6.0000      -1.60745699       6.72567167     -23.51955152  &v
 4f  -0.5    0.0000       0.00000000       0.00245114      -0.26619107  &v
 4f   0.5    0.0000       0.00000000       0.00245114      -0.26619107  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =      -18.81620968
 kinetic energy from ek    =       71.41143578
 el-ion interaction energy =     -280.51448311
 el-el  interaction energy =      104.36533680
 vxc    correction         =      -18.44382600
 virial correction         =        0.97376090
 exchange + corr energy    =      -14.07630973
 kinetic energy from ev    =       71.41142582
 potential energy          =     -190.22545603
 ---------------------------------------------
 total energy              =     -118.81403021
 ATM3       8-SEP-05   Pb Test -- GS 6s0 6p4 5d10                        &v&d
------------------------------------------------------------

 Pb pseudopotential test
 -----------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 14.000000
 number of core orbitals    =  0
 number of valence orbitals =  7
 electronic charge          = 14.000000
 ionic charge               =  0.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    0.0000
  2    2    1  -0.5   0.5    1.3333
  3    2    1   0.5   1.5    2.6667
  4    3    2  -0.5   1.5    4.0000
  5    3    2   0.5   2.5    6.0000
  6    4    3  -0.5   2.5    0.0000
  7    4    3   0.5   3.5    0.0000
Setting up ionic potential


 Pb  ca  rel  nc    pseudopotential read from tape
 ATM3       8-SEP-05      Troullier-Martins                       
 6s 2.00r r= 1.98/6p 2.00r r= 2.30/5d10.00r r= 1.98/5f 0.00r r= 1.48/  


 radial grid parameters

 r(1) = .0 , r(2) =0.38E-06 , ... , r(1216) =119.20



 n = 1  l = 0  s = 0.5
        a extr         0.777
        r extr         1.936
        r zero    
        r 90/99 %      3.298   4.680
 1 0

 n = 2  l = 1  s =-0.5
        a extr         0.668
        r extr         2.308
        r zero    
        r 90/99 %      4.235   6.239
 2 0

 n = 2  l = 1  s = 0.5
        a extr         0.618
        r extr         2.628
        r zero    
        r 90/99 %      4.920   7.158
 3 0

 n = 3  l = 2  s =-0.5
        a extr         1.001
        r extr         1.072
        r zero    
        r 90/99 %      1.927   2.838
 4 0

 n = 3  l = 2  s = 0.5
        a extr         0.980
        r extr         1.102
        r zero    
        r 90/99 %      2.000   2.947
 5 0

 n = 4  l = 3  s =-0.5
        a extr         0.221
        r extr       111.321
        r zero    
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 6 0

 n = 4  l = 3  s = 0.5
        a extr         0.221
        r extr       111.321
        r zero    
        r 90/99 %    117.717 119.197
        WARNING:  This orbital is not bound!
 7 0

 Total number of iterations needed for electron screening potential is 16



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    0.0000      -1.04921016       0.59342442     -12.81584765  &v
 2p  -0.5    1.3333      -0.46615043       0.73612332     -10.79018233  &v
 2p   0.5    2.6667      -0.33433341       0.55735039      -9.53532702  &v
 3d  -0.5    4.0000      -1.91282272       7.22989377     -24.46099807  &v
 3d   0.5    6.0000      -1.71913966       6.77624764     -23.60169604  &v
 4f  -0.5    0.0000       0.00000000       0.00245113      -0.26619102  &v
 4f   0.5    0.0000       0.00000000       0.00245113      -0.26619102  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =      -19.47921848
 kinetic energy from ek    =       72.04482642
 el-ion interaction energy =     -279.26861700
 el-el  interaction energy =      102.99821170
 vxc    correction         =      -18.25183826
 virial correction         =        0.96536496
 exchange + corr energy    =      -13.93021993
 kinetic energy from ev    =       72.04481338
 potential energy          =     -190.20062523
 ---------------------------------------------
 total energy              =     -118.15581186
 ATM3       8-SEP-05   Pb Test -- GS 6s2 6p1 5d10                        &v&d
------------------------------------------------------------

 Pb pseudopotential test
 -----------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 14.000000
 number of core orbitals    =  0
 number of valence orbitals =  7
 electronic charge          = 13.000000
 ionic charge               =  1.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    1  -0.5   0.5    0.3333
  3    2    1   0.5   1.5    0.6667
  4    3    2  -0.5   1.5    4.0000
  5    3    2   0.5   2.5    6.0000
  6    4    3  -0.5   2.5    0.0000
  7    4    3   0.5   3.5    0.0000
Setting up ionic potential


 Pb  ca  rel  nc    pseudopotential read from tape
 ATM3       8-SEP-05      Troullier-Martins                       
 6s 2.00r r= 1.98/6p 2.00r r= 2.30/5d10.00r r= 1.98/5f 0.00r r= 1.48/  


 radial grid parameters

 r(1) = .0 , r(2) =0.38E-06 , ... , r(1216) =119.20



 n = 1  l = 0  s = 0.5
        a extr         0.777
        r extr         1.950
        r zero    
        r 90/99 %      3.257   4.622
 1 0

 n = 2  l = 1  s =-0.5
        a extr         0.681
        r extr         2.312
        r zero    
        r 90/99 %      4.079   5.861
 2 0

 n = 2  l = 1  s = 0.5
        a extr         0.642
        r extr         2.601
        r zero    
        r 90/99 %      4.564   6.477
 3 0

 n = 3  l = 2  s =-0.5
        a extr         0.996
        r extr         1.074
        r zero    
        r 90/99 %      1.927   2.874
 4 0

 n = 3  l = 2  s = 0.5
        a extr         0.974
        r extr         1.104
        r zero    
        r 90/99 %      2.000   2.984
 5 0

 n = 4  l = 3  s =-0.5
        a extr         0.274
        r extr        11.847
        r zero    
        r 90/99 %     21.238  30.138
 6 0

 n = 4  l = 3  s = 0.5
        a extr         0.274
        r extr        11.850
        r zero    
        r 90/99 %     21.238  30.138
 7 0

 Total number of iterations needed for electron screening potential is 15



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000      -1.43192416       0.59550627     -12.79767152  &v
 2p  -0.5    0.3333      -0.84779355       0.76639956     -10.94014814  &v
 2p   0.5    0.6667      -0.70942921       0.60615626      -9.82778342  &v
 3d  -0.5    4.0000      -2.24616515       7.15978168     -24.35295919  &v
 3d   0.5    6.0000      -2.05505538       6.70037018     -23.48154233  &v
 4f  -0.5    0.0000      -0.07097017       0.12326011      -2.40943874  &v
 4f   0.5    0.0000      -0.07096412       0.12311907      -2.40852382  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =      -24.93439185
 kinetic energy from ek    =       70.69193104
 el-ion interaction energy =     -274.09500545
 el-el  interaction energy =       98.29300160
 vxc    correction         =      -18.11731464
 virial correction         =        0.94471173
 exchange + corr energy    =      -13.82416392
 kinetic energy from ev    =       70.69192504
 potential energy          =     -189.62616777
 ---------------------------------------------
 total energy              =     -118.93424273
 ATM3       8-SEP-05   Pb Test -- GS 6s2 6p0 5d10                        &v&d
------------------------------------------------------------

 Pb pseudopotential test
 -----------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 14.000000
 number of core orbitals    =  0
 number of valence orbitals =  7
 electronic charge          = 12.000000
 ionic charge               =  2.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    1  -0.5   0.5    0.0000
  3    2    1   0.5   1.5    0.0000
  4    3    2  -0.5   1.5    4.0000
  5    3    2   0.5   2.5    6.0000
  6    4    3  -0.5   2.5    0.0000
  7    4    3   0.5   3.5    0.0000
Setting up ionic potential


 Pb  ca  rel  nc    pseudopotential read from tape
 ATM3       8-SEP-05      Troullier-Martins                       
 6s 2.00r r= 1.98/6p 2.00r r= 2.30/5d10.00r r= 1.98/5f 0.00r r= 1.48/  


 radial grid parameters

 r(1) = .0 , r(2) =0.38E-06 , ... , r(1216) =119.20



 n = 1  l = 0  s = 0.5
        a extr         0.797
        r extr         1.924
        r zero    
        r 90/99 %      3.137   4.342
 1 0

 n = 2  l = 1  s =-0.5
        a extr         0.719
        r extr         2.230
        r zero    
        r 90/99 %      3.737   5.172
 2 0

 n = 2  l = 1  s = 0.5
        a extr         0.687
        r extr         2.470
        r zero    
        r 90/99 %      4.079   5.645
 3 0

 n = 3  l = 2  s =-0.5
        a extr         0.999
        r extr         1.074
        r zero    
        r 90/99 %      1.927   2.803
 4 0

 n = 3  l = 2  s = 0.5
        a extr         0.978
        r extr         1.104
        r zero    
        r 90/99 %      2.000   2.947
 5 0

 n = 4  l = 3  s =-0.5
        a extr         0.414
        r extr         4.980
        r zero    
        r 90/99 %      9.307  13.374
 6 0

 n = 4  l = 3  s = 0.5
        a extr         0.414
        r extr         4.993
        r zero    
        r 90/99 %      9.307  13.374
 7 0

 Total number of iterations needed for electron screening potential is 14



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000      -2.04138555       0.64831941     -13.06687411  &v
 2p  -0.5    0.0000      -1.41093605       0.88112527     -11.49859711  &v
 2p   0.5    0.0000      -1.24110433       0.72401822     -10.49477747  &v
 3d  -0.5    4.0000      -2.90984174       7.19655446     -24.41500271  &v
 3d   0.5    6.0000      -2.71756328       6.74709694     -23.56229701  &v
 4f  -0.5    0.0000      -0.31426699       0.69739411      -5.68813236  &v
 4f   0.5    0.0000      -0.31390198       0.69071213      -5.66557959  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =      -32.02751775
 kinetic energy from ek    =       70.56543827
 el-ion interaction energy =     -265.16754116
 el-el  interaction energy =       90.03094752
 vxc    correction         =      -17.48730404
 virial correction         =        0.90062805
 exchange + corr energy    =      -13.34063504
 kinetic energy from ev    =       70.56543242
 potential energy          =     -188.47722869
 ---------------------------------------------
 total energy              =     -117.91179627
 ATM3       8-SEP-05   Pb Test -- GS 6s1 6p0 5d10                        &v&d
------------------------------------------------------------

 Pb pseudopotential test
 -----------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 14.000000
 number of core orbitals    =  0
 number of valence orbitals =  7
 electronic charge          = 11.000000
 ionic charge               =  3.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    1.0000
  2    2    1  -0.5   0.5    0.0000
  3    2    1   0.5   1.5    0.0000
  4    3    2  -0.5   1.5    4.0000
  5    3    2   0.5   2.5    6.0000
  6    4    3  -0.5   2.5    0.0000
  7    4    3   0.5   3.5    0.0000
Setting up ionic potential


 Pb  ca  rel  nc    pseudopotential read from tape
 ATM3       8-SEP-05      Troullier-Martins                       
 6s 2.00r r= 1.98/6p 2.00r r= 2.30/5d10.00r r= 1.98/5f 0.00r r= 1.48/  


 radial grid parameters

 r(1) = .0 , r(2) =0.38E-06 , ... , r(1216) =119.20



 n = 1  l = 0  s = 0.5
        a extr         0.822
        r extr         1.884
        r zero    
        r 90/99 %      2.984   4.079
 1 0

 n = 2  l = 1  s =-0.5
        a extr         0.755
        r extr         2.142
        r zero    
        r 90/99 %      3.467   4.739
 2 0

 n = 2  l = 1  s = 0.5
        a extr         0.725
        r extr         2.349
        r zero    
        r 90/99 %      3.737   5.108
 3 0

 n = 3  l = 2  s =-0.5
        a extr         1.006
        r extr         1.073
        r zero    
        r 90/99 %      1.879   2.734
 4 0

 n = 3  l = 2  s = 0.5
        a extr         0.986
        r extr         1.102
        r zero    
        r 90/99 %      1.951   2.838
 5 0

 n = 4  l = 3  s =-0.5
        a extr         0.526
        r extr         3.143
        r zero    
        r 90/99 %      5.788   8.213
 6 0

 n = 4  l = 3  s = 0.5
        a extr         0.526
        r extr         3.162
        r zero    
        r 90/99 %      5.788   8.317
 7 0

 Total number of iterations needed for electron screening potential is 14



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    1.0000      -2.78075297       0.71485087     -13.39435778  &v
 2p  -0.5    0.0000      -2.09325177       1.00597275     -12.04109162  &v
 2p   0.5    0.0000      -1.88614163       0.84428507     -11.09959095  &v
 3d  -0.5    4.0000      -3.75898888       7.29650568     -24.57312815  &v
 3d   0.5    6.0000      -3.56329214       6.86288912     -23.75022353  &v
 4f  -0.5    0.0000      -0.76831762       1.75606842      -9.09552474  &v
 4f   0.5    0.0000      -0.76612262       1.72784659      -9.02649230  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =      -39.19646133
 kinetic energy from ek    =       71.07820830
 el-ion interaction energy =     -254.18821158
 el-el  interaction energy =       80.23644845
 vxc    correction         =      -16.55934610
 virial correction         =        0.84232078
 exchange + corr energy    =      -12.63008977
 kinetic energy from ev    =       71.07819945
 potential energy          =     -186.58185290
 ---------------------------------------------
 total energy              =     -115.50365345
 ATM3       8-SEP-05   Pb Test -- GS 6s1 6p2 5d10                        &v&d
------------------------------------------------------------

 Pb pseudopotential test
 -----------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 14.000000
 number of core orbitals    =  0
 number of valence orbitals =  7
 electronic charge          = 13.000000
 ionic charge               =  1.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    1.0000
  2    2    1  -0.5   0.5    0.6667
  3    2    1   0.5   1.5    1.3333
  4    3    2  -0.5   1.5    4.0000
  5    3    2   0.5   2.5    6.0000
  6    4    3  -0.5   2.5    0.0000
  7    4    3   0.5   3.5    0.0000
Setting up ionic potential


 Pb  ca  rel  nc    pseudopotential read from tape
 ATM3       8-SEP-05      Troullier-Martins                       
 6s 2.00r r= 1.98/6p 2.00r r= 2.30/5d10.00r r= 1.98/5f 0.00r r= 1.48/  


 radial grid parameters

 r(1) = .0 , r(2) =0.38E-06 , ... , r(1216) =119.20



 n = 1  l = 0  s = 0.5
        a extr         0.784
        r extr         1.935
        r zero    
        r 90/99 %      3.216   4.508
 1 0

 n = 2  l = 1  s =-0.5
        a extr         0.690
        r extr         2.280
        r zero    
        r 90/99 %      3.978   5.645
 2 0

 n = 2  l = 1  s = 0.5
        a extr         0.652
        r extr         2.560
        r zero    
        r 90/99 %      4.452   6.317
 3 0

 n = 3  l = 2  s =-0.5
        a extr         0.999
        r extr         1.073
        r zero    
        r 90/99 %      1.927   2.838
 4 0

 n = 3  l = 2  s = 0.5
        a extr         0.978
        r extr         1.103
        r zero    
        r 90/99 %      2.000   2.947
 5 0

 n = 4  l = 3  s =-0.5
        a extr         0.279
        r extr        10.603
        r zero    
        r 90/99 %     20.202  28.668
 6 0

 n = 4  l = 3  s = 0.5
        a extr         0.279
        r extr        10.609
        r zero    
        r 90/99 %     20.202  28.668
 7 0

 Total number of iterations needed for electron screening potential is 16



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    1.0000      -1.51390412       0.61192227     -12.89889901  &v
 2p  -0.5    0.6667      -0.91369306       0.79624678     -11.10117138  &v
 2p   0.5    1.3333      -0.76649731       0.63229266      -9.99601160  &v
 3d  -0.5    4.0000      -2.36926752       7.20549558     -24.42514850  &v
 3d   0.5    6.0000      -2.17653336       6.75198188     -23.56549137  &v
 4f  -0.5    0.0000      -0.07369343       0.15271405      -2.65949058  &v
 4f   0.5    0.0000      -0.07368028       0.15238493      -2.65751740  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =      -25.68129949
 kinetic energy from ek    =       71.31968395
 el-ion interaction energy =     -272.72123766
 el-el  interaction energy =       96.80399606
 vxc    correction         =      -17.88772801
 virial correction         =        0.93403242
 exchange + corr energy    =      -13.64930411
 kinetic energy from ev    =       71.31967407
 potential energy          =     -189.56654572
 ---------------------------------------------
 total energy              =     -118.24687164
 ATM3       8-SEP-05   Pb Test -- GS 6s2 6p2 5d9                         &v&d
------------------------------------------------------------

 Pb pseudopotential test
 -----------------------

 r e l a t i v i s t i c ! !

 correlation = ca      spin-polarized

 nuclear charge             = 14.000000
 number of core orbitals    =  0
 number of valence orbitals =  7
 electronic charge          = 13.000000
 ionic charge               =  1.000000


 input data for orbitals

  i    n    l    s     j     occ

  1    1    0   0.5   0.5    2.0000
  2    2    1  -0.5   0.5    0.6667
  3    2    1   0.5   1.5    1.3333
  4    3    2  -0.5   1.5    3.6000
  5    3    2   0.5   2.5    5.4000
  6    4    3  -0.5   2.5    0.0000
  7    4    3   0.5   3.5    0.0000
Setting up ionic potential


 Pb  ca  rel  nc    pseudopotential read from tape
 ATM3       8-SEP-05      Troullier-Martins                       
 6s 2.00r r= 1.98/6p 2.00r r= 2.30/5d10.00r r= 1.98/5f 0.00r r= 1.48/  


 radial grid parameters

 r(1) = .0 , r(2) =0.38E-06 , ... , r(1216) =119.20



 n = 1  l = 0  s = 0.5
        a extr         0.795
        r extr         1.905
        r zero    
        r 90/99 %      3.137   4.396
 1 0

 n = 2  l = 1  s =-0.5
        a extr         0.703
        r extr         2.228
        r zero    
        r 90/99 %      3.880   5.506
 2 0

 n = 2  l = 1  s = 0.5
        a extr         0.663
        r extr         2.498
        r zero    
        r 90/99 %      4.342   6.085
 3 0

 n = 3  l = 2  s =-0.5
        a extr         1.013
        r extr         1.064
        r zero    
        r 90/99 %      1.879   2.734
 4 0

 n = 3  l = 2  s = 0.5
        a extr         0.992
        r extr         1.092
        r zero    
        r 90/99 %      1.951   2.838
 5 0

 n = 4  l = 3  s =-0.5
        a extr         0.274
        r extr        11.108
        r zero    
        r 90/99 %     20.713  29.029
 6 0

 n = 4  l = 3  s = 0.5
        a extr         0.274
        r extr        11.116
        r zero    
        r 90/99 %     20.713  29.029
 7 0

 Total number of iterations needed for electron screening potential is 16



 Pb output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000      -1.59531620       0.63691206     -13.08848820  &v
 2p  -0.5    0.6667      -0.96496218       0.84286813     -11.35622096  &v
 2p   0.5    1.3333      -0.80299019       0.66886432     -10.23906272  &v
 3d  -0.5    3.6000      -2.59799346       7.43051926     -24.75869655  &v
 3d   0.5    5.4000      -2.39641185       6.98572289     -23.92207963  &v
 4f  -0.5    0.0000      -0.07231210       0.14652239      -2.59076551  &v
 4f   0.5    0.0000      -0.07229553       0.14606521      -2.58807835  &v
---------------------------- &v


 total energies
 --------------

 sum of eigenvalues        =      -27.19799457
 kinetic energy from ek    =       67.20032827
 el-ion interaction energy =     -265.71041158
 el-el  interaction energy =       94.36003313
 vxc    correction         =      -17.40796766
 virial correction         =        0.92255979
 exchange + corr energy    =      -13.28661569
 kinetic energy from ev    =       67.20031841
 potential energy          =     -184.63699414
 ---------------------------------------------
 total energy              =     -117.43667573
                                                                              

 &d total energy differences in series

 &d          1        2        3        4        5        6        7        8
 &d  1    0.0000
 &d  2    0.6312   0.0000
 &d  3    1.2894   0.6582   0.0000
 &d  4    0.5109  -0.1202  -0.7784   0.0000
 &d  5    1.5334   0.9022   0.2440   1.0224   0.0000
 &d  6    3.9415   3.3104   2.6522   3.4306   2.4081   0.0000
 &d  7    1.1983   0.5672  -0.0911   0.6874  -0.3351  -2.7432   0.0000
 &d  8    2.0085   1.3774   0.7191   1.4976   0.4751  -1.9330   0.8102   0.0000

*----- End of series ----* spdfg &d&v



 The total time for the calculation is      5.83000 seconds
