PHOSPHORUS BASIS SETS FOR THE CRYSTAL PROGRAM ============================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: phosphorus Author: N.M. Harrison When: 1993 Comment: optimised in atom Use: P Refs: None 15 5 0 0 8 2.0 1.0 202703.0 0.0001 22413.1 0.0013 4625.08 0.0068 1312.41 0.0275 425.149 0.0951 146.409 0.2667 51.8363 0.4781 18.5913 0.2971 0 1 8 8.0 1.0 685.607 0.0023 0.0017 156.337 -0.0022 0.0135 55.0699 -0.0503 0.0489 23.246 -0.0975 0.1457 10.0574 0.0651 0.3113 4.5646 0.4896 0.4135 2.1712 0.5822 0.3411 0.971 0.1725 0.1118 0 1 3 5.0 1.0 3.2411 -0.04 0.0593 1.2745 -0.0818 -0.1816 0.4322 0.2182 -1.3788 0 1 1 0.0 1.0 0.1615 1.0 1.0 0 1 1 0.0 1.0 0.06 1.0 1.0 Title: phosphorus [DURAND pseudo] Author: M. Causa When: 1991 Use: BP AlP (sp 0.13 d 0.55) GaP ( 0.13 0.50) InP ( 0.13 0.50) Comment: Bulk modulus lattice parameter calc expt calc expt BP 171 173 4.60 4.54 AlP 96 86 5.52 5.45 GaP 95 91 5.56 5.45 InP 76 72 5.93 5.87 Ref: Phys. Rev. B, 43, 11937 (1991) 215 3 DURAND 0 1 1 3.0 1.0 1.085341 -0.440209 -0.050750 0.438259 0.695685 0.524692 0 1 1 0.0 1.0 0.13 1.0 1.0 0 3 1 0.0 1.0 0.50 1.0 Title: phosphorus 85-21d1G Author: C. Zicovich-Wilson, A. Bert, et al. When: 2001 Comment: Manuscript in progress on localized Wannier Functions Use: AlPO4 15 5 0 0 8 2. 1. 202703. 0.0001 22413.1 0.0013 4625.08 0.0068 1312.41 0.0275 425.149 0.0951 146.409 0.2667 51.8363 0.4781 18.5913 0.2971 0 1 5 8. 1. 339.375 0.00089 0.00287 94.9248 -0.03549 0.02778 23.125 -0.153 0.172 6.9753 0.355 0.4215 2.275 0.9102 0.4109 0 1 2 5. 1. 1.219 -0.3715 0.09158 0.48105 1.271 0.9349 0 1 1 0. 1. 0.135 1. 1. 0 3 1 0. 1. 0.74583 1.