ATM Version 3.2.3 (Oct 2, 2006, 8:56 CUT)                   
 ATM 3.2.2 23-JUN-09   Al Test -- GS 3s2 3p1                             &v&d
------------------------------------------------------------

 Al all electron calculation 
 ---------------------------

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

 correlation = wc      spin-polarized

 nuclear charge             = 13.000000
 number of core orbitals    =  4
 number of valence orbitals =  3
 electronic charge          = 13.000000
 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    0.3333
  7    3    1   0.5   1.5    0.6667


 radial grid parameters

 r(1) = .0 , r(2) =0.240E-05 , ... , r(1069) = 119.707
 a =  6.000  b =  80.000

Setting up initial charge
Setting up ionic potential

 n = 1  l = 0  s = 0.5
        a extr         2.591
        b extr        -0.120
        r extr         0.078
        r zero    
        r 90/99 %      0.214   0.349

 n = 2  l = 0  s = 0.5
        a extr         0.599  -1.308
        b extr        -0.036   0.010
        r extr         0.061   0.497
        r zero         0.165
        r 90/99 %      0.997   1.488

 n = 2  l = 1  s =-0.5
        a extr         1.235
        b extr         0.010
        r extr         0.427
        r zero    
        r 90/99 %      1.023   1.624

 n = 2  l = 1  s = 0.5
        a extr         1.233
        b extr        -0.021
        r extr         0.429
        r zero    
        r 90/99 %      1.023   1.624

 n = 3  l = 0  s = 0.5
        a extr         0.153  -0.296   0.674
        b extr        -0.009   0.003  -0.001
        r extr         0.061   0.419   2.085
        r zero         0.162   0.801
        r 90/99 %      3.896   5.740

 n = 3  l = 1  s =-0.5
        a extr         0.216  -0.561
        b extr         0.002  -0.001
        r extr         0.353   2.645
        r zero         0.816
        r 90/99 %      5.460   8.352

 n = 3  l = 1  s = 0.5
        a extr         0.216  -0.560
        b extr        -0.004   0.002
        r extr         0.354   2.653
        r zero         0.818
        r 90/99 %      5.460   8.457

 Total number of iterations needed for electron screening potential is 26



 Al output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000    -110.81239390       0.00000000    -327.89400820    
 2s   0.5    2.0000      -7.92428707       0.00000000     -60.76998938    
 2p  -0.5    2.0000      -5.13953379       0.00000000     -57.64238114    
 2p   0.5    4.0000      -5.10708036       0.00000000     -57.37352803    
 3s   0.5    2.0000      -0.56705942       0.00000000     -13.75568939  &v
 3p  -0.5    0.3333      -0.19785345       0.00000000     -10.19943410  &v
 3p   0.5    0.6667      -0.19663511       0.00000000     -10.16893883  &v
---------------------------- &v


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

 sum of eigenvalues        =     -269.51191103
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =    -1159.79735225
 el-el  interaction energy =      225.91998177
 vxc    correction         =      -46.90090844
 virial correction         =        4.07029535
 exchange + corr energy    =      -36.19325517
 kinetic energy from ev    =      485.34638611
 potential energy          =     -970.07062564
 ---------------------------------------------
 total energy              =     -484.72423953


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

 kinetic energy  *  2      =      970.69277222
 potential energy          =     -970.07062564
 virial correction         =        4.07029535
 ---------------------------------------------
 virial sum                =        4.69244193
 ATM 3.2.2 23-JUN-09   Al Test -- 3s2 3p0 3d1                            &v&d
------------------------------------------------------------

 Al all electron calculation 
 ---------------------------

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

 correlation = wc      spin-polarized

 nuclear charge             = 13.000000
 number of core orbitals    =  4
 number of valence orbitals =  5
 electronic charge          = 13.000000
 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    0.0000
  7    3    1   0.5   1.5    0.0000
  8    3    2  -0.5   1.5    0.4000
  9    3    2   0.5   2.5    0.6000


 radial grid parameters

 r(1) = .0 , r(2) =0.240E-05 , ... , r(1069) = 119.707
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         2.591
        b extr        -0.120
        r extr         0.078
        r zero    
        r 90/99 %      0.214   0.349

 n = 2  l = 0  s = 0.5
        a extr         0.600  -1.309
        b extr        -0.036   0.010
        r extr         0.061   0.497
        r zero         0.165
        r 90/99 %      0.997   1.488

 n = 2  l = 1  s =-0.5
        a extr         1.235
        b extr         0.010
        r extr         0.427
        r zero    
        r 90/99 %      1.023   1.604

 n = 2  l = 1  s = 0.5
        a extr         1.233
        b extr        -0.021
        r extr         0.428
        r zero    
        r 90/99 %      1.023   1.624

 n = 3  l = 0  s = 0.5
        a extr         0.164  -0.316   0.702
        b extr        -0.010   0.003  -0.001
        r extr         0.061   0.419   2.025
        r zero         0.162   0.799
        r 90/99 %      3.615   5.194

 n = 3  l = 1  s =-0.5
        a extr         0.252  -0.615
        b extr         0.003  -0.001
        r extr         0.351   2.432
        r zero         0.810
        r 90/99 %      4.641   7.011

 n = 3  l = 1  s = 0.5
        a extr         0.252  -0.615
        b extr        -0.005   0.002
        r extr         0.353   2.437
        r zero         0.812
        r 90/99 %      4.641   7.011

 n = 3  l = 2  s =-0.5
        a extr         0.325
        b extr         0.000
        r extr         8.286
        r zero    
        r 90/99 %     13.944  20.036

 n = 3  l = 2  s = 0.5
        a extr         0.325
        b extr        -0.000
        r extr         8.287
        r zero    
        r 90/99 %     13.944  20.036

 Total number of iterations needed for electron screening potential is 41



 Al output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000    -111.16914286       0.00000000    -327.89450637    
 2s   0.5    2.0000      -8.26839936       0.00000000     -60.79808415    
 2p  -0.5    2.0000      -5.48452649       0.00000000     -57.68483082    
 2p   0.5    4.0000      -5.45201910       0.00000000     -57.41612658    
 3s   0.5    2.0000      -0.82265916       0.00000000     -14.57424472  &v
 3p  -0.5    0.0000      -0.40940566       0.00000000     -11.62642191  &v
 3p   0.5    0.0000      -0.40773279       0.00000000     -11.59715039  &v
 3d  -0.5    0.4000      -0.04918652       0.00000000      -3.71150466  &v
 3d   0.5    0.6000      -0.04918257       0.00000000      -3.71107250  &v
---------------------------- &v


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

 sum of eigenvalues        =     -273.34671628
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =    -1155.27908380
 el-el  interaction energy =      221.71014597
 vxc    correction         =      -46.56394726
 virial correction         =        4.05513136
 exchange + corr energy    =      -35.93674328
 kinetic energy from ev    =      485.07602282
 potential energy          =     -969.50568111
 ---------------------------------------------
 total energy              =     -484.42965828


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

 kinetic energy  *  2      =      970.15204565
 potential energy          =     -969.50568111
 virial correction         =        4.05513136
 ---------------------------------------------
 virial sum                =        4.70149590
 ATM 3.2.2 23-JUN-09   Al Test -- 3s1 3p2                                &v&d
------------------------------------------------------------

 Al all electron calculation 
 ---------------------------

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

 correlation = wc      spin-polarized

 nuclear charge             = 13.000000
 number of core orbitals    =  4
 number of valence orbitals =  3
 electronic charge          = 13.000000
 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    1.0000
  6    3    1  -0.5   0.5    0.6667
  7    3    1   0.5   1.5    1.3333


 radial grid parameters

 r(1) = .0 , r(2) =0.240E-05 , ... , r(1069) = 119.707
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         2.591
        b extr        -0.120
        r extr         0.078
        r zero    
        r 90/99 %      0.214   0.349

 n = 2  l = 0  s = 0.5
        a extr         0.600  -1.309
        b extr        -0.036   0.010
        r extr         0.061   0.497
        r zero         0.165
        r 90/99 %      0.997   1.488

 n = 2  l = 1  s =-0.5
        a extr         1.235
        b extr         0.010
        r extr         0.427
        r zero    
        r 90/99 %      1.023   1.604

 n = 2  l = 1  s = 0.5
        a extr         1.233
        b extr        -0.021
        r extr         0.429
        r zero    
        r 90/99 %      1.023   1.624

 n = 3  l = 0  s = 0.5
        a extr         0.157  -0.303   0.681
        b extr        -0.009   0.003  -0.001
        r extr         0.061   0.419   2.060
        r zero         0.162   0.799
        r 90/99 %      3.800   5.599

 n = 3  l = 1  s =-0.5
        a extr         0.226  -0.575
        b extr         0.002  -0.001
        r extr         0.352   2.577
        r zero         0.812
        r 90/99 %      5.130   7.846

 n = 3  l = 1  s = 0.5
        a extr         0.226  -0.575
        b extr        -0.005   0.002
        r extr         0.353   2.584
        r zero         0.815
        r 90/99 %      5.130   7.846

 Total number of iterations needed for electron screening potential is 26



 Al output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000    -110.95053182       0.00000000    -327.90189324    
 2s   0.5    2.0000      -8.05881304       0.00000000     -60.79289326    
 2p  -0.5    2.0000      -5.27298891       0.00000000     -57.68034614    
 2p   0.5    4.0000      -5.24049974       0.00000000     -57.41205763    
 3s   0.5    1.0000      -0.62640552       0.00000000     -14.01139177  &v
 3p  -0.5    0.6667      -0.24473988       0.00000000     -10.61702894  &v
 3p   0.5    1.3333      -0.24339732       0.00000000     -10.58679368  &v
---------------------------- &v


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

 sum of eigenvalues        =     -270.64076168
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =    -1157.60363175
 el-el  interaction energy =      224.38299146
 vxc    correction         =      -46.77390559
 virial correction         =        4.06986075
 exchange + corr energy    =      -36.09789438
 kinetic energy from ev    =      484.97079275
 potential energy          =     -969.31853467
 ---------------------------------------------
 total energy              =     -484.34774193


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

 kinetic energy  *  2      =      969.94158550
 potential energy          =     -969.31853467
 virial correction         =        4.06986075
 ---------------------------------------------
 virial sum                =        4.69291157
 ATM 3.2.2 23-JUN-09   Al Test -- 3s2 3p0                                &v&d
------------------------------------------------------------

 Al all electron calculation 
 ---------------------------

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

 correlation = wc      spin-polarized

 nuclear charge             = 13.000000
 number of core orbitals    =  4
 number of valence orbitals =  3
 electronic charge          = 12.000000
 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    0.0000
  7    3    1   0.5   1.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.240E-05 , ... , r(1069) = 119.707
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         2.591
        b extr        -0.120
        r extr         0.078
        r zero    
        r 90/99 %      0.214   0.349

 n = 2  l = 0  s = 0.5
        a extr         0.600  -1.309
        b extr        -0.036   0.010
        r extr         0.061   0.497
        r zero         0.165
        r 90/99 %      0.997   1.488

 n = 2  l = 1  s =-0.5
        a extr         1.235
        b extr         0.010
        r extr         0.427
        r zero    
        r 90/99 %      1.023   1.624

 n = 2  l = 1  s = 0.5
        a extr         1.233
        b extr        -0.021
        r extr         0.428
        r zero    
        r 90/99 %      1.023   1.624

 n = 3  l = 0  s = 0.5
        a extr         0.166  -0.319   0.708
        b extr        -0.010   0.003  -0.001
        r extr         0.061   0.419   2.018
        r zero         0.162   0.798
        r 90/99 %      3.570   5.130

 n = 3  l = 1  s =-0.5
        a extr         0.260  -0.627
        b extr         0.003  -0.001
        r extr         0.351   2.400
        r zero         0.809
        r 90/99 %      4.415   6.424

 n = 3  l = 1  s = 0.5
        a extr         0.260  -0.627
        b extr        -0.005   0.002
        r extr         0.353   2.406
        r zero         0.812
        r 90/99 %      4.471   6.424

 Total number of iterations needed for electron screening potential is 25



 Al output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000    -111.43778261       0.00000000    -327.89374191    
 2s   0.5    2.0000      -8.53874317       0.00000000     -60.79451896    
 2p  -0.5    2.0000      -5.75481291       0.00000000     -57.67970074    
 2p   0.5    4.0000      -5.72231194       0.00000000     -57.41097873    
 3s   0.5    2.0000      -1.08745420       0.00000000     -14.71376988  &v
 3p  -0.5    0.0000      -0.66575978       0.00000000     -11.93911939  &v
 3p   0.5    0.0000      -0.66398507       0.00000000     -11.91140922  &v
---------------------------- &v


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

 sum of eigenvalues        =     -276.52683352
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =    -1151.80737789
 el-el  interaction energy =      218.36814858
 vxc    correction         =      -46.41436752
 virial correction         =        4.04389001
 exchange + corr energy    =      -35.82174814
 kinetic energy from ev    =      484.95861473
 potential energy          =     -969.26097745
 ---------------------------------------------
 total energy              =     -484.30236272


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

 kinetic energy  *  2      =      969.91722946
 potential energy          =     -969.26097745
 virial correction         =        4.04389001
 ---------------------------------------------
 virial sum                =        4.70014201
 ATM 3.2.2 23-JUN-09   Al Test -- 3s0 3p0                                &v&d
------------------------------------------------------------

 Al all electron calculation 
 ---------------------------

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

 correlation = wc      spin-polarized

 nuclear charge             = 13.000000
 number of core orbitals    =  4
 number of valence orbitals =  3
 electronic charge          = 10.000000
 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    0.0000
  6    3    1  -0.5   0.5    0.0000
  7    3    1   0.5   1.5    0.0000


 radial grid parameters

 r(1) = .0 , r(2) =0.240E-05 , ... , r(1069) = 119.707
 a =  6.000  b =  80.000


 n = 1  l = 0  s = 0.5
        a extr         2.591
        b extr        -0.120
        r extr         0.078
        r zero    
        r 90/99 %      0.214   0.349

 n = 2  l = 0  s = 0.5
        a extr         0.602  -1.312
        b extr        -0.036   0.010
        r extr         0.061   0.496
        r zero         0.165
        r 90/99 %      0.985   1.469

 n = 2  l = 1  s =-0.5
        a extr         1.241
        b extr         0.011
        r extr         0.426
        r zero    
        r 90/99 %      1.010   1.584

 n = 2  l = 1  s = 0.5
        a extr         1.239
        b extr        -0.021
        r extr         0.427
        r zero    
        r 90/99 %      1.010   1.584

 n = 3  l = 0  s = 0.5
        a extr         0.206  -0.393   0.785
        b extr        -0.012   0.003  -0.002
        r extr         0.060   0.415   1.791
        r zero         0.161   0.783
        r 90/99 %      2.997   4.200

 n = 3  l = 1  s =-0.5
        a extr         0.357  -0.724
        b extr         0.004  -0.001
        r extr         0.344   1.979
        r zero         0.780
        r 90/99 %      3.438   4.819

 n = 3  l = 1  s = 0.5
        a extr         0.357  -0.723
        b extr        -0.008   0.003
        r extr         0.345   1.983
        r zero         0.782
        r 90/99 %      3.438   4.819

 Total number of iterations needed for electron screening potential is 25



 Al output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000    -113.42767693       0.00000000    -327.92544904    
 2s   0.5    2.0000     -10.45830285       0.00000000     -61.02352648    
 2p  -0.5    2.0000      -7.67422212       0.00000000     -58.02384974    
 2p   0.5    4.0000      -7.64133096       0.00000000     -57.75783777    
 3s   0.5    0.0000      -2.38554089       0.00000000     -17.63989398  &v
 3p  -0.5    0.0000      -1.84497707       0.00000000     -15.58295501  &v
 3p   0.5    0.0000      -1.84154371       0.00000000     -15.54937644  &v
---------------------------- &v


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

 sum of eigenvalues        =     -293.68572765
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =    -1124.97700162
 el-el  interaction energy =      197.41317776
 vxc    correction         =      -45.07008557
 virial correction         =        3.97420331
 exchange + corr energy    =      -34.79611501
 kinetic energy from ev    =      481.53500402
 potential energy          =     -962.35993887
 ---------------------------------------------
 total energy              =     -480.82493485


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

 kinetic energy  *  2      =      963.07000804
 potential energy          =     -962.35993887
 virial correction         =        3.97420331
 ---------------------------------------------
 virial sum                =        4.68427248
#                                                                             
# Pseudo calculations                                                         
#                                                                             

 &d total energy differences in series

 &d          1        2        3        4        5
 &d  1    0.0000
 &d  2    0.2946   0.0000
 &d  3    0.3765   0.0819   0.0000
 &d  4    0.4219   0.1273   0.0454   0.0000
 &d  5    3.8993   3.6047   3.5228   3.4774   0.0000

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

 ATM 3.2.2 23-JUN-09   Al Test -- GS 3s2 3p1                             &v&d
------------------------------------------------------------

 Al pseudopotential test
 -----------------------

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

 correlation = wc      spin-polarized

 nuclear charge             =  3.000000
 number of core orbitals    =  0
 number of valence orbitals =  3
 electronic charge          =  3.000000
 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    0.3333
  3    2    1   0.5   1.5    0.6667
Setting up ionic potential


 Al  wc  rel  pcec  pseudopotential read from tape
 ATM 3.2.2 23-JUN-09      Troullier-Martins                       
 3s 2.00r r= 1.98/3p 1.00r r= 2.58/3d 0.00r r= 2.28/4f 0.00r r= 2.09/  


 radial grid parameters

 r(1) = .0 , r(2) =0.24D-05 , ... , r(1069) =119.71



 n = 1  l = 0  s = 0.5
        a extr         0.674
        r extr         2.085
        r zero    
        r 90/99 %      3.896   5.740

 n = 2  l = 1  s =-0.5
        a extr         0.561
        r extr         2.645
        r zero    
        r 90/99 %      5.460   8.352

 n = 2  l = 1  s = 0.5
        a extr         0.561
        r extr         2.653
        r zero    
        r 90/99 %      5.460   8.457

 Total number of iterations needed for electron screening potential is 17



 Al output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000      -0.56706289       0.36693011      -2.35115229  &v
 2p  -0.5    0.3333      -0.19785394       0.51667820      -1.99464594  &v
 2p   0.5    0.6667      -0.19663771       0.51384875      -1.98916200  &v
---------------------------- &v


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

 sum of eigenvalues        =       -1.33116891
 kinetic energy from ek    =        1.24865212
 el-ion interaction energy =       -6.69329456
 el-el  interaction energy =        2.88834083
 vxc    correction         =       -1.66320790
 virial correction         =       26.43998635
 exchange + corr energy    =       -7.85740252
 kinetic energy from ev    =        1.24865189
 potential energy          =      -11.66235624
 ---------------------------------------------
 total energy              =      -10.41370435
 ATM 3.2.2 23-JUN-09   Al Test -- 3s2 3p0 3d1                            &v&d
------------------------------------------------------------

 Al pseudopotential test
 -----------------------

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

 correlation = wc      spin-polarized

 nuclear charge             =  3.000000
 number of core orbitals    =  0
 number of valence orbitals =  5
 electronic charge          =  3.000000
 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    0.0000
  3    2    1   0.5   1.5    0.0000
  4    3    2  -0.5   1.5    0.4000
  5    3    2   0.5   2.5    0.6000
Setting up ionic potential


 Al  wc  rel  pcec  pseudopotential read from tape
 ATM 3.2.2 23-JUN-09      Troullier-Martins                       
 3s 2.00r r= 1.98/3p 1.00r r= 2.58/3d 0.00r r= 2.28/4f 0.00r r= 2.09/  


 radial grid parameters

 r(1) = .0 , r(2) =0.24D-05 , ... , r(1069) =119.71



 n = 1  l = 0  s = 0.5
        a extr         0.702
        r extr         2.026
        r zero    
        r 90/99 %      3.615   5.194

 n = 2  l = 1  s =-0.5
        a extr         0.615
        r extr         2.434
        r zero    
        r 90/99 %      4.641   7.011

 n = 2  l = 1  s = 0.5
        a extr         0.614
        r extr         2.439
        r zero    
        r 90/99 %      4.641   7.011

 n = 3  l = 2  s =-0.5
        a extr         0.325
        r extr         8.286
        r zero    
        r 90/99 %     13.944  20.036

 n = 3  l = 2  s = 0.5
        a extr         0.325
        r extr         8.286
        r zero    
        r 90/99 %     13.944  20.036

 Total number of iterations needed for electron screening potential is 35



 Al output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000      -0.82214055       0.41736169      -2.41956847  &v
 2p  -0.5    0.0000      -0.40908309       0.65362360      -2.18980043  &v
 2p   0.5    0.0000      -0.40741323       0.65063090      -2.18449925  &v
 3d  -0.5    0.4000      -0.04918890       0.19782196      -0.85646675  &v
 3d   0.5    0.6000      -0.04918592       0.19777365      -0.85638036  &v
---------------------------- &v


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

 sum of eigenvalues        =       -1.69346822
 kinetic energy from ek    =        1.03251636
 el-ion interaction energy =       -5.69555186
 el-el  interaction energy =        2.15777904
 vxc    correction         =       -1.34599068
 virial correction         =       26.41798744
 exchange + corr energy    =       -7.61398987
 kinetic energy from ev    =        1.03251622
 potential energy          =      -11.15176268
 ---------------------------------------------
 total energy              =      -10.11924646
 ATM 3.2.2 23-JUN-09   Al Test -- 3s1 3p2                                &v&d
------------------------------------------------------------

 Al pseudopotential test
 -----------------------

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

 correlation = wc      spin-polarized

 nuclear charge             =  3.000000
 number of core orbitals    =  0
 number of valence orbitals =  3
 electronic charge          =  3.000000
 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    0.6667
  3    2    1   0.5   1.5    1.3333
Setting up ionic potential


 Al  wc  rel  pcec  pseudopotential read from tape
 ATM 3.2.2 23-JUN-09      Troullier-Martins                       
 3s 2.00r r= 1.98/3p 1.00r r= 2.58/3d 0.00r r= 2.28/4f 0.00r r= 2.09/  


 radial grid parameters

 r(1) = .0 , r(2) =0.24D-05 , ... , r(1069) =119.71



 n = 1  l = 0  s = 0.5
        a extr         0.681
        r extr         2.059
        r zero    
        r 90/99 %      3.800   5.599

 n = 2  l = 1  s =-0.5
        a extr         0.575
        r extr         2.577
        r zero    
        r 90/99 %      5.130   7.846

 n = 2  l = 1  s = 0.5
        a extr         0.575
        r extr         2.584
        r zero    
        r 90/99 %      5.130   7.846

 Total number of iterations needed for electron screening potential is 15



 Al output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    1.0000      -0.62673144       0.37890293      -2.36886563  &v
 2p  -0.5    0.6667      -0.24460019       0.55532833      -2.05461471  &v
 2p   0.5    1.3333      -0.24325090       0.55244134      -2.04921197  &v
---------------------------- &v


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

 sum of eigenvalues        =       -1.11413277
 kinetic energy from ek    =        1.48571028
 el-ion interaction energy =       -6.47089139
 el-el  interaction energy =        2.71228476
 vxc    correction         =       -1.55352086
 virial correction         =       26.39579591
 exchange + corr energy    =       -7.76408962
 kinetic energy from ev    =        1.48570997
 potential energy          =      -11.52269626
 ---------------------------------------------
 total energy              =      -10.03698629
 ATM 3.2.2 23-JUN-09   Al Test -- 3s2 3p0                                &v&d
------------------------------------------------------------

 Al pseudopotential test
 -----------------------

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

 correlation = wc      spin-polarized

 nuclear charge             =  3.000000
 number of core orbitals    =  0
 number of valence orbitals =  3
 electronic charge          =  2.000000
 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    0.0000
  3    2    1   0.5   1.5    0.0000
Setting up ionic potential


 Al  wc  rel  pcec  pseudopotential read from tape
 ATM 3.2.2 23-JUN-09      Troullier-Martins                       
 3s 2.00r r= 1.98/3p 1.00r r= 2.58/3d 0.00r r= 2.28/4f 0.00r r= 2.09/  


 radial grid parameters

 r(1) = .0 , r(2) =0.24D-05 , ... , r(1069) =119.71



 n = 1  l = 0  s = 0.5
        a extr         0.707
        r extr         2.019
        r zero    
        r 90/99 %      3.570   5.130

 n = 2  l = 1  s =-0.5
        a extr         0.627
        r extr         2.402
        r zero    
        r 90/99 %      4.415   6.424

 n = 2  l = 1  s = 0.5
        a extr         0.626
        r extr         2.407
        r zero    
        r 90/99 %      4.471   6.424

 Total number of iterations needed for electron screening potential is 15



 Al output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    2.0000      -1.08685857       0.42746634      -2.43170841  &v
 2p  -0.5    0.0000      -0.66540411       0.68675167      -2.23220898  &v
 2p   0.5    0.0000      -0.66363343       0.68386914      -2.22712262  &v
---------------------------- &v


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

 sum of eigenvalues        =       -2.17371714
 kinetic energy from ek    =        0.85493269
 el-ion interaction energy =       -4.86341683
 el-el  interaction energy =        1.51423799
 vxc    correction         =       -1.19370889
 virial correction         =       26.40969869
 exchange + corr energy    =       -7.49770634
 kinetic energy from ev    =        0.85493259
 potential energy          =      -10.84688518
 ---------------------------------------------
 total energy              =       -9.99195258
 ATM 3.2.2 23-JUN-09   Al Test -- 3s0 3p0                                &v&d
------------------------------------------------------------

 Al pseudopotential test
 -----------------------

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

 correlation = wc      spin-polarized

 nuclear charge             =  3.000000
 number of core orbitals    =  0
 number of valence orbitals =  3
 electronic charge          =  0.000000
 ionic charge               =  3.000000


 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    0.0000
  3    2    1   0.5   1.5    0.0000
Setting up ionic potential


 Al  wc  rel  pcec  pseudopotential read from tape
 ATM 3.2.2 23-JUN-09      Troullier-Martins                       
 3s 2.00r r= 1.98/3p 1.00r r= 2.58/3d 0.00r r= 2.28/4f 0.00r r= 2.09/  


 radial grid parameters

 r(1) = .0 , r(2) =0.24D-05 , ... , r(1069) =119.71



 Total number of iterations needed for electron screening potential is  1



 Al output data for orbitals
 ----------------------------

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 1s   0.5    0.0000      -2.39554401       0.42746634      -2.43170841  &v
 2p  -0.5    0.0000      -1.85452484       0.68675167      -2.23220898  &v
 2p   0.5    0.0000      -1.85104393       0.68386914      -2.22712262  &v
---------------------------- &v


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

 sum of eigenvalues        =        0.00000000
 kinetic energy from ek    =        0.00000000
 el-ion interaction energy =        0.00000000
 el-el  interaction energy =        0.00000000
 vxc    correction         =        0.00000000
 virial correction         =       26.05658008
 exchange + corr energy    =       -6.51414502
 kinetic energy from ev    =        0.00000000
 potential energy          =       -6.51414502
 ---------------------------------------------
 total energy              =       -6.51414502
                                                                              

 &d total energy differences in series

 &d          1        2        3        4        5
 &d  1    0.0000
 &d  2    0.2945   0.0000
 &d  3    0.3767   0.0823   0.0000
 &d  4    0.4218   0.1273   0.0450   0.0000
 &d  5    3.8996   3.6051   3.5228   3.4778   0.0000

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



 The total time for the calculation is      6.05108 seconds
