ATM Version 3.2.3 (Oct 2, 2006, 8:56 CUT)                   
 ATM 3.2.2 23-JUN-09        Aluminium                                    &v&d
------------------------------------------------------------

 Al pseudopotential generation
 -----------------------------

 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 =  7
 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
  8    3    2  -0.5   1.5    0.0000
  9    3    2   0.5   2.5    0.0000
 10    4    3  -0.5   2.5    0.0000
 11    4    3   0.5   3.5    0.0000


 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

 n = 3  l = 2  s =-0.5
        a extr         0.192
        b extr         0.000
        r extr       112.444
        r zero    
        r 90/99 %    118.220 119.707
        WARNING:  This orbital is not bound!

 n = 3  l = 2  s = 0.5
        a extr         0.192
        b extr        -0.000
        r extr       112.444
        r zero    
        r 90/99 %    118.220 119.707
        WARNING:  This orbital is not bound!

 n = 4  l = 3  s =-0.5
        a extr         0.213
        b extr         0.000
        r extr       112.417
        r zero    
        r 90/99 %    118.220 119.707
        WARNING:  This orbital is not bound!

 n = 4  l = 3  s = 0.5
        a extr         0.213
        b extr        -0.000
        r extr       112.417
        r zero    
        r 90/99 %    118.220 119.707
        WARNING:  This orbital is not bound!

 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
 3d  -0.5    0.0000       0.00000000       0.00000000      -0.26018693  &v
 3d   0.5    0.0000       0.00000000       0.00000000      -0.26018693  &v
 4f  -0.5    0.0000       0.00000000       0.00000000      -0.24861206  &v
 4f   0.5    0.0000       0.00000000       0.00000000      -0.24861206  &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


 Al pseudopotential generation: Troullier-Martins                       

 nl    s    eigenvalue      rc          cdrc       delta                       

 1s   0.5   -0.567059    1.983682    0.314278   -1.650973
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
 2p  -0.5   -0.197853    2.579193    0.324688   -1.472427
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
  rcond too small: 6.906183235890076E-8
 2p   0.5   -0.196635    2.579193    0.322469   -1.481097
 3d  -0.5    0.000000    2.276108    0.000000  -10.825368
 3d   0.5    0.000000    2.276108    0.000000  -10.826357
 4f  -0.5    0.000000    2.085397    0.000000  -17.541998
 4f   0.5    0.000000    2.085397    0.000000  -17.546289
Note: GGA calculation ==> New CC scheme


 Core correction used
 Pseudo core inside r = 1.488
 ac = 3.710 bc =-2.886 cc = 0.235

Total pseudocore charge:   4.2216


 The Fourier(q^2/(4pi*zion)*V(q)) absolute area for l=0 is   3.990997
Vps rcut point moved out to rc:   2.4843  2.5792
 The Fourier(q^2/(4pi*zion)*V(q)) absolute area for l=1 is   1.876903
Vps rcut point moved out to rc:   2.4843  2.5792
 The Fourier(q^2/(4pi*zion)*V(q)) absolute area for l=1 is   1.875867
Vps rcut point moved out to rc:   2.2199  2.2761
 The Fourier(q^2/(4pi*zion)*V(q)) absolute area for l=2 is   3.060910
Vps rcut point moved out to rc:   2.2199  2.2761
 The Fourier(q^2/(4pi*zion)*V(q)) absolute area for l=2 is   3.058932
 The Fourier(q^2/(4pi*zion)*V(q)) absolute area for l=3 is   2.536162
 The Fourier(q^2/(4pi*zion)*V(q)) absolute area for l=3 is   2.520935



 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         0.560
        r extr         2.653
        r zero    
        r 90/99 %      5.460   8.457

 n = 3  l = 2  s =-0.5
        a extr         0.187
        r extr       111.983
        r zero    
        r 90/99 %    118.220 119.707
        WARNING:  This orbital is not bound!

 n = 3  l = 2  s = 0.5
        a extr         0.187
        r extr       111.983
        r zero    
        r 90/99 %    118.220 119.707
        WARNING:  This orbital is not bound!

 n = 4  l = 3  s =-0.5
        a extr         0.212
        r extr       111.836
        r zero    
        r 90/99 %    118.220 119.707
        WARNING:  This orbital is not bound!

 n = 4  l = 3  s = 0.5
        a extr         0.212
        r extr       111.836
        r zero    
        r 90/99 %    118.220 119.707
        WARNING:  This orbital is not bound!


 test of eigenvalues

 rcut =  s   2.17  p   2.58  p   2.58  d   2.28  d   2.28  f   2.17  f   2.17
 eval =  -0.56704  -0.19785  -0.19663   0.00000   0.00000   0.00000   0.00000



 l    vps(0)    vpsmin      at r

 s     3.421    -3.642     1.564
 p    -0.920    -3.337     1.451
 p    -0.902    -3.328     1.451
 d    -6.506    -6.960     0.660
 d    -6.500    -6.956     0.660
 f    -5.538    -6.079     0.712
 f    -5.489    -6.038     0.721


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

 nl    s      occ         eigenvalue    kinetic energy      pot energy

 3s   0.5    2.0000      -0.56704257       0.36692798      -2.35114650  &v
 3p  -0.5    0.3333      -0.19784850       0.51665685      -1.99461525  &v
 3p   0.5    0.6667      -0.19663238       0.51382772      -1.98913169  &v
 3d  -0.5    0.0000       0.00000000       0.00113071      -0.05953865  &v
 3d   0.5    0.0000       0.00000000       0.00113071      -0.05953865  &v
 4f  -0.5    0.0000       0.00000000       0.00214984      -0.05730812  &v
 4f   0.5    0.0000       0.00000000       0.00214984      -0.05730812  &v
---------------------------- &v


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

 sum of eigenvalues        =       -1.33112288
 kinetic energy from ek    =        1.24862672
 el-ion interaction energy =       -6.69325254
 el-el  interaction energy =        2.88829077
 vxc    correction         =       -1.66307017
 virial correction         =       26.43054427
 exchange + corr energy    =       -7.85493869
 kinetic energy from ev    =        1.24861828
 potential energy          =      -11.65990046
 ---------------------------------------------
 total energy              =      -10.41128218


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

 kinetic energy  *  2      =        2.49723657
 potential energy          =      -11.65990046
 virial correction         =       26.43054427
 ---------------------------------------------
 virial sum                =       17.26788038
                                                                              


 The total time for the calculation is      1.24381 seconds
