[RMCProfile-users] As2Se3 Structure

Tue Nov 1 20:55:27 GMT 2016

Hi Laura,

>From a quick look I notice you don’t have a “> WEIGHT :: 0.02” keyword for either data type so I am surprised expt 1 gives a sensible value. 

Each data type needs to have a weight, which a combination of the experimental error and how much you want to fit that dataset versus the other data sets. 

The value is a sigma, so the difference is divided by this number squared, so a small number means a large weighting and vice versa. 

Please try adding that and see if it helps. 

Also what are the limits (y value at low Q and high Q) of your S(Q) data, just to check it is an S(Q) and not an F(Q).

Best wishes,
Matt 

On 10/27/16, 1:24 PM, "rmcprofile-users on behalf of Judy, Laura R." <rmcprofile-users-bounces at rmcprofile.org on behalf of LJUDY at MY.APSU.EDU> wrote:

    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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