dipolex charge 0.00000 0.00000 Miller 1 1 0 code 3 bulk nat1 60 area 21.339851 sigma = 1 grad invalid 0.000022 -763.956680 -763.956680 -573.544309 -573.544309 scan_grad 0.000000 0.000000 0.000000 -763.9566796342 0.0000222433 0.000000 0.000000 0.000000 boundary_energy -9.61524 sigma = 1 start new run dipolex charge 0.00000 0.00000 Miller 1 1 0 code 3 surf nat1 30 area 21.339851 dipolex charge 0.43397 0.00000 bfgs invalid 0.004277 -377.170717 -378.006974 -283.162808 -283.790631 dipolex charge 0.43919 0.00000 newt valid 0.000000 -378.006974 -378.007371 -283.790631 -283.790930 boundary_energy -4.80758 estimate: excess_bef 4.80762 excess_aft 3.97097 eV, Es_bef= 3.60935 Es_aft= 2.98122 J/m2 start new run dipolex charge 0.00000 0.00000 Miller 1 1 0 code 5 bulk nat1 60 area 21.339851 sigma = 1 grad valid 0.000022 -762.490489 -762.490489 -572.443559 -572.443559 scan_grad 0.000000 0.000000 0.000000 -762.4904885023 0.0000222434 0.000000 0.000000 0.000000 boundary_energy -8.14905 sigma = 1 start new run dipolex charge 0.00000 0.00000 Miller 1 1 0 code 5 surf nat1 30 area 21.339851 dipolex charge -0.31760 0.00000 bfgs invalid 0.011979 -377.170717 -378.254938 -283.162808 -283.976792 dipolex charge -0.31677 0.00000 newt valid 0.000013 -378.254938 -378.258406 -283.976792 -283.979396 boundary_energy -4.07002 estimate: excess_bef 4.07453 excess_aft 2.98684 eV, Es_bef= 3.05897 Es_aft= 2.24238 J/m2 stop Miller 1 1 0 Counter CODE unrel_S_en/Jm^-2 Suface_en/Jm^-2 degeneracy Surface_Excess/eV 0 3 3.60934 2.98122 1.00000 3.97097 valid 1 5 3.05897 2.24238 1.00000 2.98684 valid dipolex charge -0.31677 0.00000 x-dipoler11-r21 -0.31677 0.00000