[RMCProfile-users] As2Se3 Structure
Judy, Laura R.
LJUDY at MY.APSU.EDU
Tue Nov 1 16:10:30 GMT 2016
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.
Thank you so much!
________________________________
From: Judy, Laura R.
Sent: Thursday, October 27, 2016 12:24:20 PM
To: rmcprofile-users at rmcprofile.org
Subject: Re: As2Se3 Structure
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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