Completed calculations for H Exchange-correlation type: LDA, Perdew-Wang correlation Radial integration grid is logarithmic r0 = 4.8549245E-03 h = 4.8549245E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation AEatom converged in 17 iterations for nz = 1.00 delta = 3.330361288424934E-017 All Electron Orbital energies: n l occupancy energy 1 0 1.0000000E+00 -4.6691354E-01 Total energy Total : -0.891333158875170 Completed calculations for H Exchange-correlation type: LDA, Perdew-Wang correlation Radial integration grid is logarithmic r0 = 4.8549245E-03 h = 4.8549245E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation SCatom converged in 1 iterations for nz = 1.00 delta = 1.193450440037801E-018 Valence Electron Orbital energies: n l occupancy energy 1 0 1.0000000E+00 -4.6691354E-01 Total energy Total : -0.891333158855223 Valence : -0.891333158855224 paw parameters: lmax = 0 rc = 0.896493904564207 irc = 1077 rc_shape = 0.698802193872853 rc_vloc = 0.896493904564207 rc_core = 0.896493904564207 Vloc: Norm-conserving Troullier-Martins with l= 1;e= 0.0000E+00 Projector type: modified RKKJ projectors + Vanderbilt ortho. Bessel compensation charge shape zeroed at 6.9880E-01 Number of basis functions 2 No. n l Energy Cp coeff Occ 1 1 0 -4.6691354E-01 1.3819602E+01 1.0000000E+00 2 999 0 1.9700000E+01 1.7370239E+00 0.0000000E+00 Summary of PAW energies Total valence energy -0.891333155896096 Smooth energy 1.92039787823622 One center -2.81173103413232 Smooth kinetic 0.787307085613692 Vloc energy -1.164148637517652E-002 Smooth exch-corr -0.452784462986741 One-center xc -1.217082314775580E-002