[RMCProfile-users] RMCPROFILE

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Dear author ,
  

       I 'm working with local atomic arrangement in disorder materials. When I study the RMCProfile software, I have some questions so need your help.
 

       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. I don't know the reason. 
 

        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:
            64
      1     1      65
      2     2      66    80
      3     2      67    73
      4     2      68    79
      5     4      67    69    76    78
      6     4      65    73    79    80
      7     4      66    71    72    77
      8     4      68    70    74    75
      9     1      81
     10     4      69    74    82    96
     11     2      83    89
     12     2      84    95
     13     4      83    85    92    94
     14     4      81    89    95    96
     15     4      82    87    88    93
     16     4      84    86    90    91
     17     1      97
     18     2      98   112
     19     4      71    75    99   105
     20     2     100   111
     21     4      99   101   108   110
     22     4      97   105   111   112
     23     4      98   103   104   109
     24     4     100   102   106   107
     25     2      70   113
     26     4     101   106   114   128
     27     4      87    91   115   121
     28     2     116   127
     29     4     115   117   124   126
     30     4     113   121   127   128
     31     4     114   119   120   125

 

 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:
            64
      1     4      65    74    79    85
      2     4      66    80    87    92
      3     4      67    73    78    86
      4     4      68    79    81    91
      5     4      67    69    76    78
      6     4      65    73    79    80
      7     4      66    71    72    77
      8     4      68    70    74    75
      9     4      81    88    93    99
     10     4      69    74    82    96
     11     4      83    89    98    116
     12     4      84    95    97    102
     13     4      83    85    92    94
     14     4      81    89    95    96
     15     4      82    87    88    93
     16     4      84    86    90    91
     17     4      97    99   105   116
     18     4      98   112   128   134
     19     4      71    75    99   105
     20     4     100   111   147   158
     21     4      99   101   108   110
     22     4      97   105   111   112
     23     4      98   103   104   109
     24     4     100   102   106   107
     25     4      70   113   139   178
     26     4     101   106   114   128
     27     4      87    91   115   121
     28     4     116   127   178   175
     29     4     115   117   124   126
     30     4     113   121   127   128
     31     4     114   119   120   125

 

 I know my expression have some questions, so I'm very sorry and hope you forgive me. Thank you very much!
 

 Best wish!
 

 H.Wu
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