<DIV>Dear author ,</DIV>
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<DIV> I 'm working with local atomic arrangement in disorder materials. When I study the RMCProfile software, I have some questions so need your help.</DIV>
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<DIV> In the SF6 example, I can get better results after studying the manual. But for the rmcsf6.dat file, I have some questions on the keyword of "NEUTRON_REAL(or RECIPROCAL)_SPACE_DATA". If I have X-ray diffraction data, I will modify "NEUTRON" to "XRAY", but there will be some errors; but if I modify "NEUTRON" to "X", then it will success, but there is no important "rmcsf6_PDF1.csv" and "rmcsf6_SQ1.csv" files in the makefiles<FONT color=#333333 size=4 face=arial><SPAN style="LINE-HEIGHT: 22px">.</SPAN></FONT><SPAN style="LINE-HEIGHT: 1.5"> I don't know the reason. </SPAN></DIV>
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<DIV> Another question is restraint files. In the SF6 example, a S atom is adjacent with six O atoms and a O atom is adjacent with one S atom, because SF6 is unlinked octahedral material. When I research SiO2, SiO2 is linked tetrahedral material, so there exists boundary problem. In principle, a Si atom is adjacent with five O atoms and a O atom is adjacent with two Si atom. But when I use neighbour_list.exe to create restraint files, SiO2.sio is:</DIV>
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<DIV> 64</DIV>
<DIV> 1 1 65</DIV>
<DIV> 2 2 66 80</DIV>
<DIV> 3 2 67 73</DIV>
<DIV> 4 2 68 79</DIV>
<DIV> 5 4 67 69 76 78</DIV>
<DIV> 6 4 65 73 79 80</DIV>
<DIV> 7 4 66 71 72 77</DIV>
<DIV> 8 4 68 70 74 75</DIV>
<DIV> 9 1 81</DIV>
<DIV> 10 4 69 74 82 96</DIV>
<DIV> 11 2 83 89</DIV>
<DIV> 12 2 84 95</DIV>
<DIV> 13 4 83 85 92 94</DIV>
<DIV> 14 4 81 89 95 96</DIV>
<DIV> 15 4 82 87 88 93</DIV>
<DIV> 16 4 84 86 90 91</DIV>
<DIV> 17 1 97</DIV>
<DIV> 18 2 98 112</DIV>
<DIV> 19 4 71 75 99 105</DIV>
<DIV> 20 2 100 111</DIV>
<DIV> 21 4 99 101 108 110</DIV>
<DIV> 22 4 97 105 111 112</DIV>
<DIV> 23 4 98 103 104 109</DIV>
<DIV> 24 4 100 102 106 107</DIV>
<DIV> 25 2 70 113</DIV>
<DIV> 26 4 101 106 114 128</DIV>
<DIV> 27 4 87 91 115 121</DIV>
<DIV> 28 2 116 127</DIV>
<DIV> 29 4 115 117 124 126</DIV>
<DIV> 30 4 113 121 127 128</DIV>
<DIV> 31 4 114 119 120 125</DIV></DIV>
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<DIV>But there is error when I run the RMCProfile. I artificially change SiO2.sio file to SF6-like restraint files, there is no error. I don't know the reasons.This is modified file:</DIV>
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<DIV> 64</DIV>
<DIV> 1 4 65 74 79 85</DIV>
<DIV> 2 4 66 80 87 92</DIV>
<DIV> 3 4 67 73 78 86</DIV>
<DIV> 4 4 68 79 81 91</DIV>
<DIV> 5 4 67 69 76 78</DIV>
<DIV> 6 4 65 73 79 80</DIV>
<DIV> 7 4 66 71 72 77</DIV>
<DIV> 8 4 68 70 74 75</DIV>
<DIV> 9 4 81 88 93 99</DIV>
<DIV> 10 4 69 74 82 96</DIV>
<DIV> 11 4 83 89 98 116</DIV>
<DIV> 12 4 84 95 97 102</DIV>
<DIV> 13 4 83 85 92 94</DIV>
<DIV> 14 4 81 89 95 96</DIV>
<DIV> 15 4 82 87 88 93</DIV>
<DIV> 16 4 84 86 90 91</DIV>
<DIV> 17 4 97 99 105 116</DIV>
<DIV> 18 4 98 112 128 134</DIV>
<DIV> 19 4 71 75 99 105</DIV>
<DIV> 20 4 100 111 147 158</DIV>
<DIV> 21 4 99 101 108 110</DIV>
<DIV> 22 4 97 105 111 112</DIV>
<DIV> 23 4 98 103 104 109</DIV>
<DIV> 24 4 100 102 106 107</DIV>
<DIV> 25 4 70 113 139 178</DIV>
<DIV> 26 4 101 106 114 128</DIV>
<DIV> 27 4 87 91 115 121</DIV>
<DIV> 28 4 116 127 178 175</DIV>
<DIV> 29 4 115 117 124 126</DIV>
<DIV> 30 4 113 121 127 128</DIV>
<DIV> 31 4 114 119 120 125</DIV></DIV>
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<DIV>I know my expression have some questions, so I'm very sorry and hope you forgive me. Thank you very much!</DIV>
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<DIV>Best wish!</DIV>
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<DIV>H.Wu</DIV>
<DIV></DIV></DIV>