# # CATLOW -library of potentials for GULP # # from CRA Catlow, KM Diller, MJ Norgett, J Phys C, # Solid State Phys 10 1395 1977 # for AgCl CRA Catlow, J Corish, PWM Jacobs, J Phys C 1979 # for Na2S JH Harding in preparation 1979? # # Note: # (i) cannot use more an one C parameter for cation-cation # and anion-anion simultaneously. i.e. there are several # consistent sets describing no more than two different ions # (ii) check core charges as they may not be those which were published # (iii) cutoff probably 3.0 Angs # (iv) different Y and k for Na in the last set Na2S # species Li core 0.295 Li shel 0.705 Na core -1.128 Na shel 2.128 Na1 core -1.216 Na1 shel 2.216 K core 84.55 K shel -83.55 Rb core 126.3 Rb shel -125.3 Ag core 10.4826 Ag shel -9.4826 F core 0.339 F shel -1.339 Cl core 1.485 Cl shel -2.485 Br core 1.705 Br shel -2.705 I core 3.087 I shel -4.087 S core 1.0857 S shel -3.0857 buckingham Li shel Li shel 1153.800 0.1364 12.71 Li shel F shel 485.600 0.2614 0.00 F shel F shel 1127.700 0.2753 12.71 Li shel Li shel 1153.800 0.1364 0.34 Li shel Cl shel 1380.600 0.2786 0.00 Cl shel Cl shel 1227.200 0.3214 0.34 Li shel Li shel 1153.800 0.1364 0.01 Li shel Br shel 1662.800 0.2882 0.00 Br shel Br shel 2948.200 0.3164 0.01 Li shel Li shel 1153.800 0.1364 0.00 Li shel I shel 8894.700 0.2617 0.00 I shel I shel 5502.500 0.3066 0.00 Na shel Na shel 7895.400 0.1709 11.68 Na shel F shel 1594.200 0.2555 0.00 F shel F shel 1127.700 0.2753 11.68 Na shel Na shel 7895.400 0.1709 29.06 Na shel Cl shel 2314.700 0.2903 0.00 Cl shel Cl shel 1227.200 0.3214 29.06 Na shel Na shel 7895.400 0.1709 42.08 Na shel Br shel 2593.100 0.3014 0.00 Br shel Br shel 2948.200 0.3164 42.08 Na shel Na shel 7895.400 0.1709 27.38 Na shel I shel 3705.500 0.3099 0.00 I shel I shel 5502.500 0.3066 27.38 K shel K shel 3796.900 0.2603 44.60 K shel F shel 2426.800 0.2770 0.00 F shel F shel 1127.700 0.2753 44.60 K shel K shel 3796.900 0.2603 124.9 K shel Cl shel 4117.900 0.3048 0.00 Cl shel Cl shel 1227.200 0.3214 124.9 K shel K shel 3796.900 0.2603 183.8 K shel Br shel 2944.000 0.3295 0.00 Br shel Br shel 2948.200 0.3164 183.8 K shel K shel 3796.900 0.2603 285.9 K shel I shel 5842.400 0.3264 0.00 I shel I shel 5502.500 0.3066 285.9 Rb shel Rb shel 6808.100 0.2704 69.83 Rb shel F shel 2209.300 0.2945 0.00 F shel F shel 1127.700 0.2753 69.83 Rb shel Rb shel 6808.100 0.2704 201.2 Rb shel Cl shel 3559.900 0.3233 0.00 Cl shel Cl shel 1227.200 0.3214 201.2 Rb shel Rb shel 6808.100 0.2704 261.4 Rb shel Br shel 4169.900 0.3321 0.00 Br shel Br shel 2948.200 0.3164 261.4 Rb shel Rb shel 6808.100 0.2704 400.6 Rb shel I shel 5282.000 0.3431 0.00 I shel I shel 5502.500 0.3066 400.6 Ag shel Ag shel 16528.000 0.2370 224.0 Ag shel Cl shel 2518.800 0.3272 219.52 Cl shel Cl shel 1227.200 0.3214 75.0 Na shel Na shel 7895.400 0.1709 0.0 Na shel S shel 834.300 0.3775 0.0 S shel S shel 6041.600 0.4041 924.1 spring Li 7.989 Na 96.44 Na1 125.20 K 86032.00 Rb 121460.0 Ag 597.69 F 37.98 Cl 29.38 Br 24.66 I 39.95 S 16.9