[RMCProfile-users] As2Se3 Structure

[Judy, Laura R.]

Hello!


Sorry to bother you guys again, but I have run into another problem. I am trying to run RMCProfile with the following data file:


  1 %% RMC refinement of As2Se3
  2
  3 TITLE :: As2Se3
  4 MATERIAL :: As2Se3
  5 INVESTIGATOR :: Laura Nichols
  6 INPUT_CONFIGURATION_FORMAT :: cfg
  7 SAVE_CONFIGURATION_FORMAT :: rmc6f
  8
  9 PRINT_PERIOD :: 1000 STEPS
 10 TIME_LIMIT :: 0.0 MINUTES
 11 SAVE_PERIOD :: 0.0 MINUTES
 12
 13 ATOMS :: As Se
 14 NUMBER_DENSITY :: 0.036
 15 MINIMUM_DISTANCES :: 2.43 2.40 2.33
 16 R_SPACING :: 0.02
 17
 18 NEUTRON_REAL_SPACE_DATA :: 1
 19   > FILENAME :: As2Se3_gr.dat
 20   > DATA_TYPE :: G(r)
 21   > FIT_TYPE :: G(r)
 22   > START_POINT :: 1
 23   > END_POINT :: 2000
 24
 25 NEUTRON_RECIPROCAL_SPACE_DATA :: 1
 26   > FILENAME :: As2Se3_sq.dat
 27   > DATA_TYPE :: S(Q)
 28   > FIT_TYPE :: S(Q)
 29   > START_POINT :: 1
 30   > END_POINT :: 1000
 31   > CONVOLVE ::
 32
 33 FIXED_COORDINATION_NUMBER :: 1
 34   > CSTR1 :: 1 2 0 2.44 3 1 0.0001
 35   > CSTR2 :: 2 1 0 2.44 2 1 0.0001
 36
 37 CML ::
 38   > CCVIZ :: ./ccviz
 39
 40 END ::



If I remove the NEUTRON_RECIPROCAL_SPACE_DATA chunk then it finishes fine, but with it I get this output at the end:


 Chi^2/dof        =        NaN

 Expt  1: Renorm 1.0000  Constant = 0.0000  Chi**2/nq =0.4419
 Expt  2: Renorm 1.0000  Constant = 0.0000  Chi**2/nq =       NaN
Segmentation fault


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.


________________________________
From: Judy, Laura R.
Sent: Monday, October 24, 2016 9:50:11 AM
To: rmcprofile-users at rmcprofile.org
Subject: Re: As2Se3 Structure


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!


Laura Nichols

________________________________
From: Judy, Laura R.
Sent: Thursday, October 20, 2016 8:40:44 PM
To: rmcprofile-users at rmcprofile.org
Subject: As2Se3 Structure


Hi all!


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?


Thanks,


Laura Nichols
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