[RMCProfile-users] **Possible spam**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 reasons. 


       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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