------------------------------ Author and contact information ------------------------------ Lars Bruno Hansen lhansen@fysik.dtu.dk August 2002 ------------------------ Introductory information ------------------------ PW91 pseudo-potential for S, with 7 valence electrons. The pseudopotential have been genearted using 2 s and 2 p non-local projectors and include nonlinear core correction, with rc = 1.2a0. -------------------- Intended environment -------------------- Should be of generel use. --------------------------------------- Summary of atomic transferability tests --------------------------------------- Cl_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry) Cl_test_1.out:COMP: nlm all-elec pseudo diff Cl_test_1.out:COMP: 300 -2.427025 -2.432491 0.005467 Cl_test_1.out:COMP: 310 -1.490570 -1.495342 0.004773 Cl_test_1.out:COMP: 320 -0.341773 -0.332892 -0.008882 Cl_test_2.out:COMP: nlm all-elec pseudo diff Cl_test_2.out:COMP: 300 -2.568923 -2.589865 0.020942 Cl_test_2.out:COMP: 310 -1.619516 -1.637820 0.018304 Cl_test_2.out:COMP: 320 -0.413655 -0.407177 -0.006477 Cl_test_3.out:COMP: nlm all-elec pseudo diff Cl_test_3.out:COMP: 300 -1.524371 -1.524384 0.000013 Cl_test_3.out:COMP: 310 -0.635576 -0.635581 0.000005 ----------------- Solid-state tests ----------------- Dimer test: (BE: molecular binding energy/per molecule eV) Name Ecut Sym d(a0) e0 (eV) BE hw (1/cm) M Cl_us_gga_7.3.4 19 Dimer 2.0068 -872.5223 -2.8101 550.423 0.000 Cl_us_gga_7.3.4 37 Dimer 2.0004 -872.6812 -2.8467 549.201 0.000 See http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/S/PW91/Cl_us_gga_7.3.4.pseudo.html ------------- Miscellaneous ------------- See http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/S/PW91/Cl_us_gga_7.3.4.pseudo.html