\HEADING 60 MXD-Data-Compiler P.Wolfers Software: MXD V4.0-000 of 31-MAY \TITLE 6 ivp_v4 \SUBTITLE 42 MXD-V4 Installation Verification Product. 1 1 1 $job_title := ' MXD-V4 Installation Verification Product.'; 1 2 1 3 lsq_option( ncycle ) = 7; lsq_option( listhkl ) = yes; 1 4 lsq_option( strini ) = no; 1 5 lsq_option( strend ) = no; 1 6 lsq_option( mxcorrel ) = 0.667; lsq_option( shortlst ) = no; 1 7 lsq_option( mindiag ) = 0.02; 1 8 1 9 $job_save_result := $job_name||'.sav'; { Nothing to save for ivp, only for example } 1 10 1 11 C 1 12 { Unit Cell } 1 13 phase( 'MnCoP' ) = 1.0,,, 5.9634, 3.5502, 6.7748; 1 14 1 15 C 1 16 { Parametres / Variables } C 1 17 1 18 lsq_var scale := 10.06; 1 19 1 20 1 21 unfixed scale; 1 22 1 23 float pp_co := 2 * 0.25; 1 24 lsq_var x_mn := 0.0355, z_mn := 0.8240, 1 25 x_mc := 0.1686, z_mc := 0.4255, 1 26 x_ph := 0.7804, z_ph := 0.3710; 1 27 1 28 unfixed x_mc, z_mc; 1 29 unfixed x_mn, z_mn, x_ph, z_ph; 1 30 1 31 lsq_var u_mn := 0.03; 1 32 1 33 lsq_parm u_mc is u_mn, u_ph is u_mn; 1 34 1 35 fixed u_mn; 1 36 1 37 C 1 38 { Configuration gx az } C 1 39 1 40 lsq_var m_mn1 := 0.0, 1 41 t_mn1 := 45.0, 1 42 p_mn1 := 45.0; 1 43 1 44 fixed m_mn1; 1 45 fixed t_mn1, p_mn1; 1 46 1 47 lsq_parm m_mn1x = m_mn1 * cos (t_mn1) * cos (p_mn1), 1 48 m_mn2x = -m_mn1x, 1 49 m_mn3x = m_mn1x, 1 50 m_mn4x = -m_mn1x; 1 51 1 52 1 53 lsq_parm m_mn1y = m_mn1 * cos (t_mn1) * sin (p_mn1), 1 54 m_mn2y = m_mn1y, 1 55 m_mn3y = m_mn1y, 1 56 m_mn4y = m_mn1y; 1 57 1 58 lsq_parm m_mn1z = m_mn1 * sin (t_mn1), 1 59 m_mn2z = -m_mn1z, 1 60 m_mn3z = -m_mn1z, 1 61 m_mn4z = m_mn1z; 1 62 1 63 1 64 lsq_var m_mc1 := 0.0, 1 65 t_mc1 := 45.0, 1 66 p_mc1 := 45.0; 1 67 1 68 fixed m_mc1; 1 69 fixed p_mc1, t_mc1; 1 70 1 71 lsq_parm m_mc1x = m_mc1 * cos (t_mc1) * cos (p_mc1), 1 72 m_mc2x = -m_mc1x, 1 73 m_mc3x = m_mc1x, 1 74 m_mc4x = -m_mc1x; 1 75 1 76 1 77 lsq_parm m_mc1y = m_mc1 * cos (t_mc1) * sin (p_mc1), 1 78 m_mc2y = m_mc1y, 1 79 m_mc3y = m_mc1y, 1 80 m_mc4y = m_mc1y; 1 81 1 82 lsq_parm m_mc1z = m_mc1 * sin (t_mc1), 1 83 m_mc2z = -m_mc1z, 1 84 m_mc3z = -m_mc1z, 1 85 m_mc4z = m_mc1z; 1 86 1 87 C 1 88 { Limits } C 1 89 1 90 limits 0, 2.5, m_mn1; 1 91 limits 0, 1.5, m_mc1; 1 92 limits 90, -90, t_mn1, t_mc1; 1 93 limits 0, 360, p_mn1, p_mc1; 1 94 1 95 limits 0.81, 0.85, z_mn; 1 96 limits 0.74, 0.80, x_ph; 1 97 limits 0.34, 0.39, z_ph; 1 98 1 99 C 1 100 { Longueurs de Fermi (10**-12 cm) } C 1 101 1 102 float b_mn := -0.375, 1 103 b_co := 0.235, 1 104 b_ph := 0.513, 1 105 b_mc := pp_co * b_co + (1-pp_co) * b_mn; 1 106 1 107 C 1 108 { Facteurs de forme magnetiques } C 1 109 C 2 1 (* Facteur de forme de Mn - Source MnSb *) 2 2 build_table mn_frm_tb is ( 0, 0.02: 1.0, 2 3 0.995, 0.985, 0.970, 0.945, 0.915, 0.875, 0.835, 0.785, 0.735, 0.680, 2 4 0.635, 0.585, 0.535, 0.490, 0.450, 0.410, 0.375, 0.345, 0.315, 0.285, 2 5 0.255, 0.230, 0.210, 0.190, 0.180); 2 6 lsq_parm mn_frm is INTERPOL( mn_frm_tb, $sithsl ); 1 110 include 'mn.frm',l+:2; 2 1 build_table co_frm_tb is ( 0, 0.02: 1.0, 2 2 0.993, 0.983, 0.970, 0.953, 0.933, 0.905, 0.873, 0.835, 0.795, 0.748, 2 3 0.703, 0.651, 0.601, 0.554, 0.510, 0.462, 0.423, 0.389, 0.355, 0.323, 2 4 0.289, 0.264, 0.240, 0.215, 0.200); 2 5 lsq_parm co_frm is INTERPOL( co_frm_tb, $sithsl ); 1 111 include 'co.frm',l+:2; 1 112 1 113 lsq_parm mc_frm = pp_co*co_frm + (1 - pp_co)*mn_frm; 1 114 1 115 C 1 116 { Atomes } C 1 117 1 118 atom('mn_1_4c') = b_mn, , 1, x_mn, 1/4, z_mn, u_mn; 1 119 atom('mn_2_4c') = b_mn, , 1, -x_mn, 3/4, -z_mn, u_mn; 1 120 atom('mn_3_4c') = b_mn, , 1, 1/2-x_mn, 3/4, 1/2+z_mn, u_mn; 1 121 atom('mn_4_4c') = b_mn, , 1, 1/2+x_mn, 1/4, 1/2-z_mn, u_mn; 1 122 1 123 atom('mc_1_4c') = b_mc, , 1, x_mc, 1/4, z_mc, u_mc; 1 124 atom('mc_2_4c') = b_mc, , 1, -x_mc, 3/4, -z_mc, u_mc; 1 125 atom('mc_3_4c') = b_mc, , 1, 1/2-x_mc, 3/4, 1/2+z_mc, u_mc; 1 126 atom('mc_4_4c') = b_mc, , 1, 1/2+x_mc, 1/4, 1/2-z_mc, u_mc; 1 127 1 128 atom('ph_1_4c') = b_ph, , 1, x_ph, 1/4, z_ph, u_ph; 1 129 atom('ph_2_4c') = b_ph, , 1, -x_ph, 3/4, -z_ph, u_ph; 1 130 atom('ph_3_4c') = b_ph, , 1, 1/2-x_ph, 3/4, 1/2+z_ph, u_ph; 1 131 atom('ph_4_4c') = b_ph, , 1, 1/2+x_ph, 1/4, 1/2-z_ph, u_ph; 1 132 1 133 C 1 134 { Moments } C 1 135 1 136 moment('mn1','mn_1_4c') = mn_frm, m_mn1x, m_mn1y, m_mn1z; 1 137 moment('mn2','mn_2_4c') = mn_frm, m_mn2x, m_mn2y, m_mn2z; 1 138 moment('mn3','mn_3_4c') = mn_frm, m_mn3x, m_mn3y, m_mn3z; 1 139 moment('mn4','mn_4_4c') = mn_frm, m_mn4x, m_mn4y, m_mn4z; 1 140 1 141 moment('mc1','mc_1_4c') = mc_frm, m_mc1x, m_mc1y, m_mc1z; 1 142 moment('mc2','mc_2_4c') = mc_frm, m_mc2x, m_mc2y, m_mc2z; 1 143 moment('mc3','mc_3_4c') = mc_frm, m_mc3x, m_mc3y, m_mc3z; 1 144 moment('mc4','mc_4_4c') = mc_frm, m_mc4x, m_mc4y, m_mc4z; 1 145 1 146 C 1 147 { Data } C 1 148 1 149 hkl_ray( 'MXD_IVP', scale ) do 1 150 ( we = 1/sg, mul = 2) ih, ik, il, isent := -1, ray, sg := 0.001; C 2 1 (* DONNEES ILL (CO25MN75)2P T=178K *) C 2 2 (* LOS PICOS QUE APARECEN JUNTOS FIGURAN JUNTOS *) C 2 3 (* 200+102 , 210+112 *) C 2 4 (* HAY INCLUIDO UN PICO QUE NO SE VE; 201 *) C 2 5 C 2 6 (*H K L IS RAY SIGMA *) C 2 7 2 8 1 0 1 2 9 -1 0 1 1 24.2 1.0 2 10 2 11 0 0 2 1 7.1 1.4 2 12 2 13 0 1 1 2 14 0 -1 1 1 245.2 8.7 2 15 2 16 2 0 0 2 17 1 0 2 2 18 -1 0 2 1 378.7 7.2 2 19 2 20 1 1 1 2 21 -1 1 1 2 22 1 -1 1 2 23 -1 1- 1 1 139.5 3.2 2 24 2 25 2 0 1 2 26 -2 0 1 1 0.0 0.3 2 27 2 28 2 1 0 2 29 -2 1 0 2 30 1 1 2 2 31 -1 1 2 2 32 1 -1 2 2 33 -1 -1 2 1 129.7 6.1 2 34 2 35 2 0 2 2 36 -2 0 2 1 25.9 3.4 2 37 2 38 1 0 3 2 39 -1 0 3 1 100.1 6.6 1 151 include 'ivp.dat', l+:2; 1 152 end; 1 153