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<p>Sorry for the delay in responding, I got really busy.</p>
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<p>I tried adding the weights, but there was still an issue with the input file with the ^@ characters instead of the element names (As, Se). I tried manually changing the characters for a quick fix, but even with the added weights and changing the .rmc6f file,
I still get the same error:</p>
<p><br>
</p>
<p></p>
<div> Chi^2/dof = NaN<br>
<br>
Expt 1: Renorm 1.0000 Constant = 0.0000 Chi**2/nq = 4419. <br>
Expt 2: Renorm 1.0000 Constant = 0.0000 Chi**2/nq = NaN<br>
Segmentation fault</div>
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<div>Please let me know if you see something I can fix. Or even if I could have access to the source code, I could look through it myself. </div>
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<div>Thank you so much for helping!</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Judy, Laura R.<br>
<b>Sent:</b> Tuesday, November 1, 2016 11:10:30 AM<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> Re: As2Se3 Structure</font>
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<p>One more. I am so sorry for all of the questions. I have been using dwbuild and instead of element symbols for the atoms, the output files have ^@^@. I have attached the output file as an example. There should be As and Se atoms. </p>
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<p>Thank you so much!</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Judy, Laura R.<br>
<b>Sent:</b> Thursday, October 27, 2016 12:24:20 PM<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> Re: As2Se3 Structure</font>
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<p>Hello! </p>
<p><br>
</p>
<p>Sorry to bother you guys again, but I have run into another problem. I am trying to run RMCProfile with the following data file:</p>
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</p>
<p></p>
<div> 1 %% RMC refinement of As2Se3</div>
<div> 2 </div>
<div> 3 TITLE :: As2Se3</div>
<div> 4 MATERIAL :: As2Se3</div>
<div> 5 INVESTIGATOR :: Laura Nichols</div>
<div> 6 INPUT_CONFIGURATION_FORMAT :: cfg</div>
<div> 7 SAVE_CONFIGURATION_FORMAT :: rmc6f</div>
<div> 8 </div>
<div> 9 PRINT_PERIOD :: 1000 STEPS</div>
<div> 10 TIME_LIMIT :: 0.0 MINUTES</div>
<div> 11 SAVE_PERIOD :: 0.0 MINUTES</div>
<div> 12 </div>
<div> 13 ATOMS :: As Se</div>
<div> 14 NUMBER_DENSITY :: 0.036</div>
<div> 15 MINIMUM_DISTANCES :: 2.43 2.40 2.33</div>
<div> 16 R_SPACING :: 0.02</div>
<div> 17 </div>
<div> 18 NEUTRON_REAL_SPACE_DATA :: 1</div>
<div> 19 > FILENAME :: As2Se3_gr.dat</div>
<div> 20 > DATA_TYPE :: G(r)</div>
<div> 21 > FIT_TYPE :: G(r)</div>
<div> 22 > START_POINT :: 1</div>
<div> 23 > END_POINT :: 2000</div>
<div> 24 </div>
<div> 25 NEUTRON_RECIPROCAL_SPACE_DATA :: 1</div>
<div> 26 > FILENAME :: As2Se3_sq.dat</div>
<div> 27 > DATA_TYPE :: S(Q)</div>
<div> 28 > FIT_TYPE :: S(Q)</div>
<div> 29 > START_POINT :: 1</div>
<div> 30 > END_POINT :: 1000</div>
<div> 31 > CONVOLVE ::</div>
<div> 32 </div>
<div> 33 FIXED_COORDINATION_NUMBER :: 1</div>
<div> 34 > CSTR1 :: 1 2 0 2.44 3 1 0.0001</div>
<div> 35 > CSTR2 :: 2 1 0 2.44 2 1 0.0001</div>
<div> 36 </div>
<div> 37 CML ::</div>
<div> 38 > CCVIZ :: ./ccviz</div>
<div> 39 </div>
<div> 40 END ::</div>
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<p>If I remove the NEUTRON_RECIPROCAL_SPACE_DATA chunk then it finishes fine, but with it I get this output at the end:</p>
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<div> Chi^2/dof = NaN</div>
<div><br>
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<div> Expt 1: Renorm 1.0000 Constant = 0.0000 Chi**2/nq =0.4419 </div>
<div> Expt 2: Renorm 1.0000 Constant = 0.0000 Chi**2/nq = NaN</div>
<div>Segmentation fault</div>
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<div>I would like to use both S(Q) and G(r), but I can't find the error with my current setup. I have attached my input files just in case. </div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Judy, Laura R.<br>
<b>Sent:</b> Monday, October 24, 2016 9:50:11 AM<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> Re: As2Se3 Structure</font>
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<p>Yes! I accidentally made the density too small, and the way I was inputting it was wrong, but it works now! Thank you so much!</p>
<p><br>
</p>
<p>Laura Nichols</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Judy, Laura R.<br>
<b>Sent:</b> Thursday, October 20, 2016 8:40:44 PM<br>
<b>To:</b> rmcprofile-users@rmcprofile.org<br>
<b>Subject:</b> As2Se3 Structure</font>
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<p>Hi all!</p>
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</p>
<p>I am trying to play around with RMCProfile using As2Se3. I do not have an original configuration, so I am trying to use dwbuild. I gave it a number density of 0.007397 A^-3 and input As and Se for my atoms. However, after it tells me what the total number
of atoms will be (5000) it hits a segmentation fault. I am not really sure what the inner workings of this program are to figure out what input values are wrong. What can I do to avoid this seg fault?</p>
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<p>Thanks, <br>
</p>
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</p>
<p>Laura Nichols<br>
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