[RMCProfile-users] RMCPROFILE

[Chris Kerr]

If you are getting the wrong number of correlations in the restraint file, using different 
distance windows for creating the restraint files than for the RMCprofile fit itself. You will 
then have to enable MOVEOUT.


On Tuesday 22 Apr 2014 15:07:16 或许可以 wrote:
> 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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