\HEADING 60 MXD-Data-Compiler P.Wolfers Software: MXD V4.0-000 of 31-MAY
\TITLE 6 ivp_v4
\SUBTITLE 41 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, 0.01;
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, $sithsl );
1 111 include 'co.frm',l+:2;
1 112
1 113 lsq_parm mc_frm = pp_co*co_frm + (1 - pp_co)*mn_frm;
1 114
1 115
C 1 116 { Atomes }
C 1 117
1 118 atom('mn_1_4c') = b_mn, , 1, x_mn, 1/4, z_mn, u_mn;
1 119 atom('mn_2_4c') = b_mn, , 1, -x_mn, 3/4, -z_mn, u_mn;
1 120 atom('mn_3_4c') = b_mn, , 1, 1/2-x_mn, 3/4, 1/2+z_mn, u_mn;
1 121 atom('mn_4_4c') = b_mn, , 1, 1/2+x_mn, 1/4, 1/2-z_mn, u_mn;
1 122
1 123 atom('mc_1_4c') = b_mc, , 1, x_mc, 1/4, z_mc, u_mc;
1 124 atom('mc_2_4c') = b_mc, , 1, -x_mc, 3/4, -z_mc, u_mc;
1 125 atom('mc_3_4c') = b_mc, , 1, 1/2-x_mc, 3/4, 1/2+z_mc, u_mc;
1 126 atom('mc_4_4c') = b_mc, , 1, 1/2+x_mc, 1/4, 1/2-z_mc, u_mc;
1 127
1 128 atom('ph_1_4c') = b_ph, , 1, x_ph, 1/4, z_ph, u_ph;
1 129 atom('ph_2_4c') = b_ph, , 1, -x_ph, 3/4, -z_ph, u_ph;
1 130 atom('ph_3_4c') = b_ph, , 1, 1/2-x_ph, 3/4, 1/2+z_ph, u_ph;
1 131 atom('ph_4_4c') = b_ph, , 1, 1/2+x_ph, 1/4, 1/2-z_ph, u_ph;
1 132
1 133
C 1 134 { Moments }
C 1 135
1 136 moment('mn1','mn_1_4c') = mn_frm, m_mn1x, m_mn1y, m_mn1z;
1 137 moment('mn2','mn_2_4c') = mn_frm, m_mn2x, m_mn2y, m_mn2z;
1 138 moment('mn3','mn_3_4c') = mn_frm, m_mn3x, m_mn3y, m_mn3z;
1 139 moment('mn4','mn_4_4c') = mn_frm, m_mn4x, m_mn4y, m_mn4z;
1 140
1 141 moment('mc1','mc_1_4c') = mc_frm, m_mc1x, m_mc1y, m_mc1z;
1 142 moment('mc2','mc_2_4c') = mc_frm, m_mc2x, m_mc2y, m_mc2z;
1 143 moment('mc3','mc_3_4c') = mc_frm, m_mc3x, m_mc3y, m_mc3z;
1 144 moment('mc4','mc_4_4c') = mc_frm, m_mc4x, m_mc4y, m_mc4z;
1 145
1 146
1 147 data_field e$tmu, e$abs;
1 148
1 149 lsq_parm vel is e$tmu+u_ph+$sithsl;
1 150
1 151 wavevect( 'Q_1' ) = 0,0,1/2;
1 152
1 153 end_block;
1 154
C 1 155 { Data }
C 1 156 (* pragma show_macro; *)
1 157 hkl_nray( 'MXD_IVP', scale ) do
1 158 ( mul = 2, isent = islu, we = 1/sg, e$tmu = ih**2+ik**2+il**2 - we, e$abs = sqrt( abs( obs ) ) ) ih, ik, il, i
slu := -1, obs, sg;
1 159 phase( 'MnCoP' );
1 160 wavevect( 'Q_1' );
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
1 161 include 'ivp.dat', l+:2;
1 162 end;
1 163