GALLIUM BASIS SETS FOR THE CRYSTAL PROGRAM ========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: gallium [DURAND pp] Author: M. Causa When: 1991 Use: GaAs GaP (sp 0.12 d 0.30) GaSb ( 0.12 0.30) Comment: Bulk modulus lattice parameter calc expt calc expt GaAs 77 77 5.76 5.65 (gives 5.85 when I do it? - MDT) GaP 95 91 5.56 5.45 GaSb 59 56 6.23 6.12 Ref: Phys. Rev. B, 43, 11937 (1991) 231 3 DURAND 0 1 2 3.0 0.0 1.012705 0.301302 0.066299 0.225987 0.638168 0.443827 0 1 1 0.0 0.0 0.12 1.0 1.0 0 3 1 0.0 0.0 0.33 1.0 Above set reoptimized in GaAs (MDT 10/2001) - shifts a0 from 5.85 to 5.74 : 231 3 DURAND 0 1 2 3.0 0.0 1.012705 0.301302 0.066299 0.225987 0.638168 0.443827 0 1 1 0.0 0.0 0.2245 1.0 1.0 0 3 1 0.0 0.0 0.0886 1.0 Title: gallium Author: J Jaffe, Pacific Northwest Laboratory When: 1994 Use: GaAs, GaN Comment: Refs: Ab initio study of high pressure phase transition in GaN R Pandey, JE Jaffe, NM Harrison J. Phys. Chem. Solids 55, 1357 (1994) 31 8 0 0 8 2.0 1.0 444668.0 0.00023 64576.8 0.0019 13935.2 0.0108 3651.66 0.049 1099.41 0.1672 381.106 0.3643 149.482 0.4028 62.817 0.1477 0 1 6 8.0 1.0 1155.65 -0.006 0.0088 278.06 -0.07 0.063 93.1902 -0.14 0.2196 37.0948 0.2685 0.4083 15.4816 0.6184 0.4154 5.1517 0.3248 0.3536 0 1 4 8.0 1.0 70.6212 0.0067 -0.0085 27.1784 -0.0863 -0.035 11.4394 -0.3455 0.0849 4.6239 0.4086 0.5583 0 1 1 3.0 1.0 1.8289 1.0 1.0 0 1 1 0.0 1.0 0.66317 1.0 1.0 0 1 1 0.0 1.0 0.17514 1.0 1.0 ----> 0.1682 in GaAs (MDT**) 0 3 4 10.0 1.0 67.4273 0.0259 18.8367 0.1495 6.3055 0.3805 2.1298 0.4768 0 3 1 0.0 1.0 0.66949 1.0 ----> 0.6107 in GaAs (MDT**) Above basis gives a0=5.53A (compare with expt 5.65A) with LDA Reopimize as MDT** gives a0=5.60A Title: Gallium Author: M.D. Towler When: Dec 1995 Used: Never Comment: apparent problem with the Clementi-Roetti result here? TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM -1923.238382 1923.251790 -1.999993028 (this set) -1923.0591 1923.0474 -2.0000051 (Roetti/Clementi) -1923.261001 1923.260945 -2.000000029 (Bunge/Barrientos) diff: +0.022619 (with Bunge/Barrientos) -0.179282 (with Clementi Roetti) Notes: ====== (1) Atomic energies refer to 3d10 4s2 4p1 configuration (2P) (2) Remove outer diffuse shell in ionic situations, and reoptimize valence states. Ga atom ======= THIS BASIS SET HAS BEEN DEVELOPED FOR THE FREE ATOM CASE AND SHOULD BE CONSIDERED A *STARTING POINT* FOR MOLECULAR OR SOLID CALCULATIONS. REMOVE ANY DIFFUSE FUNCTIONS (EXPONENTS LESS THAN AROUND 0.1) AND REOPTIMIZE THE REMAINING EXPONENTS/CONTRACTION COEFFICIENTS OF THE VALENCE FUNCTIONS IN THE SITUATION OF INTEREST USING e.g. BILLY or LOPTCG. PLEASE SUMMARIZE RESULTS to mdt26 at phy.cam.ac.uk 31 8 0 0 9 2.0 0.90299 <----note the scale factors 2246280.0 0.0000395 310748.0 0.0003566 63385.6 0.0022216 15529.4 0.011469 4343.03 0.048631 1369.77 0.159593 484.465 0.354494 187.139 0.422298 74.5752 0.147327 0 1 7 8.0 0.89196 <---- 5128.21 -0.0004188 0.0010539 1174.92 -0.008176 0.009842 351.804 -0.067964 0.058464 122.002 -0.147319 0.217688 47.2048 0.271186 0.440878 19.8164 0.75124 0.391958 8.2763 0.233401 0.090956 0 1 6 8.0 0.878193 <---- 94.9267 0.0048482 -0.018849 34.3506 -0.079238 -0.072196 15.021 -0.31543 0.149187 6.38012 0.29431 0.984978 2.69102 0.922891 1.24948 1.11198 0.292897 0.447796 0 3 6 10.0 1.0 194.634 0.0032853 57.2316 0.0265 20.5635 0.11399 7.97574 0.292408 3.09461 0.422648 1.14991 0.357447 0 3 1 0.0 1.0 0.394721 1.0 0 1 3 3.0 1.0 2.94048 0.035007 0.0089262 1.11093 0.18254 0.0056854 0.351361 -0.172225 -0.171545 0 1 1 0.0 1.0 0.139608 1.0 1.0 0 1 1 0.0 1.0 0.04925 1.0 1.0