Completed calculations for C Exchange-correlation type: LDA, Perdew-Wang correlation Radial integration grid is logarithmic r0 = 9.4548737E-04 h = 5.6729242E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation AEatom converged in 21 iterations for nz = 6.00 delta = 7.167337105130036E-017 All Electron Orbital energies: n l occupancy energy 1 0 2.0000000E+00 -1.9895104E+01 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828763E-01 Total energy Total : -74.8487453198736 Completed calculations for C Exchange-correlation type: LDA, Perdew-Wang correlation Radial integration grid is logarithmic r0 = 9.4548737E-04 h = 5.6729242E-03 n = 2001 rmax = 8.0000000E+01 Non-relativistic calculation SCatom converged in 1 iterations for nz = 6.00 delta = 1.049070222656205E-017 Valence Electron Orbital energies: n l occupancy energy 2 0 2.0000000E+00 -1.0016119E+00 2 1 2.0000000E+00 -3.9828763E-01 Total energy Total : -74.8487453191022 Valence : -17.0691384266598 paw parameters: lmax = 1 rc = 1.30052589333644 irc = 1275 rc_shape = 1.10309945181838 rc_vloc = 1.30052589333644 rc_core = 1.00159868430709 Vloc: Norm-conserving Troullier-Martins with l= 2;e= 0.0000E+00 Projector type: modified RKKJ projectors + Vanderbilt ortho. Bessel compensation charge shape zeroed at 1.1031E+00 Number of basis functions 4 No. n l Energy Cp coeff Occ 1 2 0 -1.0016119E+00 -4.9812951E+00 2.0000000E+00 2 999 0 1.6000000E+01 -3.5720621E-01 0.0000000E+00 3 2 1 -3.9828763E-01 3.5974063E+00 2.0000000E+00 4 999 1 1.2000000E+01 5.2406205E-01 0.0000000E+00 Summary of PAW energies Total valence energy -17.0691384618884 Smooth energy 15.5261963259597 One center -32.5953347878481 Smooth kinetic 5.57345456267729 Vloc energy -0.210805375994442 Smooth exch-corr -2.84236285926812 One-center xc -6.61190449582402