Atom = Mo  Z =   42
 Perdew - Burke - Ernzerhof GGA
Log grid -- n,r0,rmax =  5001  6.6657035E-05  8.0000000E+01
 Non-relativistic calculation
  all-electron results 
  core states (zcore) =   28.0000000000000
    1    1    0  2.0000000E+00 -1.4203772E+03
    2    2    0  2.0000000E+00 -1.9721546E+02
    3    3    0  2.0000000E+00 -3.3437127E+01
    6    2    1  6.0000000E+00 -1.8164705E+02
    7    3    1  6.0000000E+00 -2.7453267E+01
    9    3    2  1.0000000E+01 -1.6491915E+01
  valence states (zvale) =   14.0000000000000
    4    4    0  2.0000000E+00 -4.4662180E+00
    5    5    0  1.0000000E+00 -2.7891400E-01
    8    4    1  6.0000000E+00 -2.7724132E+00
   10    4    2  5.0000000E+00 -2.9332637E-01
 evale =  -357.557931750893
 selfenergy contribution =   8.50315696167278
  paw parameters: 
       lmax =   2
         rc =   2.20365250207600
        irc =   3718
 Vloc: Norm-conserving Troullier-Martins form; l= 3;e=   0.0000E+00
 Projector method: Vanderbilt (polynomial pseudization)
 Sinc^2 compensation charge shape zeroed at rc

Number of basis functions     6
 No.   n    l      Energy         Cp coeff         Occ
    1    4    0 -4.4662180E+00  1.1782065E+00  2.0000000E+00
    2    5    0 -2.7891400E-01  1.6904707E+01  1.0000000E+00
    3    4    1 -2.7724132E+00  7.0905452E-01  6.0000000E+00
    4  999    1  4.0000000E+00  1.9831605E-01  0.0000000E+00
    5    4    2 -2.9332637E-01  1.6854619E+00  5.0000000E+00
    6  999    2  6.0000000E+00  4.6660881E-02  0.0000000E+00
evale from matrix elements -3.57557931735658800E+02
  
  PAW results for new configuration
    1    4    0  2.0000000E+00 -4.4662180E+00
    2    5    0  1.0000000E+00 -2.7891399E-01
    3    4    1  6.0000000E+00 -2.7724132E+00
    4    4    2  5.0000000E+00 -2.9332637E-01
evale from matrix elements -3.57557931736324400E+02