[RMCProfile-users] new to rmcprofile, problem with x-ray data file
helen.playford at stfc.ac.uk
helen.playford at stfc.ac.uk
Tue Apr 26 10:38:37 BST 2016
Dear Christoph,
Apologies for the delay in posting your message to the mailing list.
It looks like you need to process your X-ray F(Q) data using the program xray_to_rmc. This will produce a multi-column data file which includes the X-ray form factors for each pair of atoms in your system. The inputs for this program are your data (please note that the top 2 lines of this file must contain the number of points and then a comment line), information on composition (from your .rmc6f file) and information on the X-ray scattering factors, as per http://wwwisis2.isis.rl.ac.uk/reference/Xray_scatfac.htm. When the program asks "Enter (1) to read form-factor information from a .xray file or (2) to enter them manually." Choose option 2 and then enter the coefficients for each element (this will hopefully make sense when you see it, but please get in touch again if not!)
Once this processing is done you should hopefully be able to run the program! You can have a look at exercise 6 in the tutorials for a bit more of an overview of all this.
Please let me know if this doesn't make sense or you need any more help.
Best wishes,
Helen
-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Christoph Tietz
Sent: 20 April 2016 10:11
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] new to rmcprofile, problem with x-ray data file
Hi everyone.
After finishing the tutorial i tried my first own example which is an
amorphous substance (rubidium borate glass). I have created an *.rmc6f
input file as an output of my MC simulation and a *.dat as given by the
manual. Plus i want to fit to reciprocal x-ray data from a PDF Powder
measurement.
As i try to start the program, it runs until
Info> d,d/dr,int(d/dr),nr: 12.6002135000000 630.010675000000
630 630
Info> Numbers of data sets = 0 0 1 0
forrtl: severe (157): Program Exception - access violation
Image PC Routine Line Source
rmcprofile.exe 0058BD2F _MOD_RMCA_READ_DA 3293
rmcprofile_rmcaread.
f90
rmcprofile.exe 00576A8C _MOD_RMCA_READ_DA 1894
rmcprofile_rmcaread.
f90
rmcprofile.exe 00408544 _MAIN_ 827 rmcprofile.f90
rmcprofile.exe 00676323 Unknown Unknown Unknown
rmcprofile.exe 00620209 Unknown Unknown Unknown
kernel32.dll 74E8338A Unknown Unknown Unknown
ntdll.dll 77039902 Unknown Unknown Unknown
ntdll.dll 770398D5 Unknown Unknown Unknown
and then stops. Maybe you can help me to find the error or narrow down
the search for the error. I'm running a Windows 7 64-Bit machine and
rmcprofile version 6.5.2.
The *.rmc6f and *.dat files are given below. The *.fq file is an ASCII
file with two columns separated by a white space. If i insert two lines
1186
sf6_190k_fq.dat mutli by 0.2759
then the error message changes to
Info> d,d/dr,int(d/dr),nr: 12.6002135000000 630.010675000000
630 630
Info> Numbers of data sets = 0 0 1 0
forrtl: severe (157): Program Exception - access violation
Image PC Routine Line Source
rmcprofile.exe 0063982A Unknown Unknown Unknown
rmcprofile.exe 005B869A Unknown Unknown Unknown
rmcprofile.exe 005B789B Unknown Unknown Unknown
rmcprofile.exe 005BE0B2 Unknown Unknown Unknown
rmcprofile.exe 005768FF _MOD_RMCA_READ_DA 1886
rmcprofile_rmcaread.
f90
rmcprofile.exe 00408544 _MAIN_ 827 rmcprofile.f90
rmcprofile.exe 00676323 Unknown Unknown Unknown
rmcprofile.exe 00620209 Unknown Unknown Unknown
kernel32.dll 74E8338A Unknown Unknown Unknown
ntdll.dll 77039902 Unknown Unknown Unknown
ntdll.dll 770398D5 Unknown Unknown Unknown
This might be related to the shape of the x-ray data file, but i cannot
find anything on this topic in the manual.
Best regards,
Christoph
-------------- next part --------------
TITLE :: Rubidium borate glass
MATERIAL :: x (Rb_2O) (1-x) (B_2O_3)
INVESTIGATOR :: Christoph Tietz
%%COMMENT :: -
DATA_NOTE :: rather noisy data
KEYWORDS :: rubidium borate glass
TEMPERATURE :: 300 K
PHASE :: amorphous
DATA_FILE_VERSION :: rmc6f
INPUT_CONFIGURATION_FORMAT :: rmc6f
SAVE_CONFIGURATION_FORMAT :: rmc6f
ATOMS :: Rb B O
MAXIMUM_MOVES :: 0.1 0.1 0.1
MINIMUM_DISTANCES :: 2.0 2.0 2.0 1.0 0.5 1.0
R_SPACING :: 0.02
PRINT_PERIOD :: 0.0
SAVE_PERIOD :: 0.0
TIME_LIMIT :: 1.0
XRAY_RECIPROCAL_SPACE_DATA ::
> FILENAME :: rubidiumborat.fq
> DATA_TYPE :: F(Q)
> FIT_TYPE :: F(Q)
> START_POINT :: 1
> END_POINT :: 1920
> CONSTANT_OFFSET :: 0.0
> CONVOLVE ::
> NO_CONSTANT_OFFSET
> NO_FITTED_OFFSET
> NO_FITTED_SCALE
> WEIGHT :: 0.01
FLAGS ::
> CSSR
> NO_MOVEOUT
> NO_RESOLUTION_CONVOLUTION
> SAVE_CONFIGURATIONS
END::
-------------- next part --------------
1920
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-------------- next part --------------
(Version 6f format configuration file)
Metadata title: Rubidium Borate Glass
Metadata owner: Christoph Tietz
Metadata date: 20160418
Metadata material: x(Rb_2O) (1-x)B_2O_3
Metadata comment: -
Metadata source: own simulation
Lattice vectors (Ang):
25.200427 0.000000 0.000000
0.000000 25.200427 0.000000
0.000000 0.000000 25.200427
Atoms:
1 Rb 0.000635 0.599311 0.900640
2 Rb 0.693747 0.336625 0.464048
3 Rb 0.112349 0.047473 0.393332
4 Rb 0.298176 0.236062 0.146580
5 Rb 0.862106 0.399358 0.497184
6 Rb 0.681560 0.041842 0.685031
7 Rb 0.675088 0.263082 0.841346
8 Rb 0.448923 0.220004 0.986089
9 Rb 0.599592 0.614625 0.439760
10 Rb 0.283612 0.086696 0.712607
11 Rb 0.554486 0.688637 0.875167
12 Rb 0.687361 0.182553 0.609704
13 B 0.982912 0.978006 0.214204
14 B 0.508780 0.705257 0.516746
15 B 0.983400 0.872628 0.605211
16 B 0.669102 0.428461 0.984353
17 B 0.147260 0.659640 0.726744
18 B 0.376777 0.158978 0.579193
19 B 0.833599 0.909884 0.701338
20 B 0.456249 0.371143 0.434719
21 B 0.559210 0.985506 0.969063
22 B 0.777478 0.953386 0.057122
23 B 0.815090 0.816280 0.914603
24 B 0.782084 0.908291 0.608629
25 B 0.105889 0.450082 0.664290
26 B 0.179243 0.559261 0.551763
27 B 0.830531 0.223053 0.631562
28 B 0.680110 0.387653 0.320752
29 B 0.030264 0.100224 0.561879
30 B 0.454655 0.995874 0.770791
31 B 0.634745 0.789064 0.929317
32 B 0.133695 0.273278 0.611792
33 B 0.028107 0.111608 0.112262
34 B 0.039733 0.117024 0.287564
35 B 0.559753 0.107235 0.577064
36 B 0.039680 0.442782 0.406753
37 B 0.957105 0.686848 0.998968
38 B 0.183199 0.057160 0.802113
39 B 0.666613 0.538397 0.730270
40 B 0.028235 0.870819 0.856789
41 B 0.701662 0.708314 0.401521
42 B 0.370674 0.667006 0.411981
43 B 0.475555 0.741389 0.713435
44 B 0.301661 0.898559 0.496428
45 B 0.282336 0.862914 0.762504
46 B 0.297929 0.644730 0.658461
47 B 0.965567 0.950836 0.368278
48 B 0.914949 0.300718 0.846778
49 B 0.586075 0.471323 0.154880
50 B 0.339989 0.190130 0.302686
51 B 0.719054 0.669215 0.488621
52 B 0.285650 0.283221 0.277233
53 B 0.382288 0.973093 0.581184
54 B 0.711184 0.471992 0.665372
55 B 0.897948 0.890434 0.201494
56 B 0.808411 0.653365 0.310725
57 B 0.108159 0.030947 0.260935
58 B 0.312652 0.893314 0.591883
59 B 0.877299 0.364040 0.201714
60 B 0.316488 0.234935 0.553516
61 B 0.494350 0.009793 0.231548
62 B 0.046115 0.643195 0.363797
63 B 0.975673 0.112580 0.381353
64 B 0.330358 0.693652 0.745833
65 B 0.370888 0.881046 0.912165
66 B 0.263318 0.616468 0.171395
67 B 0.817146 0.295941 0.812489
68 B 0.490238 0.523146 0.462431
69 B 0.307709 0.298156 0.626592
70 B 0.584890 0.413807 0.910355
71 B 0.701046 0.237266 0.377737
72 B 0.533601 0.107824 0.041050
73 B 0.351829 0.725163 0.332092
74 B 0.858950 0.652875 0.974923
75 B 0.882435 0.605953 0.339127
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77 B 0.706164 0.168951 0.748909
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1415 O 0.193211 0.764401 0.069966
1416 O 0.972440 0.465389 0.852052
1417 O 0.406564 0.282686 0.740119
1418 O 0.763153 0.463029 0.531094
1419 O 0.437626 0.840292 0.326030
1420 O 0.776059 0.436273 0.365673
1421 O 0.104967 0.133048 0.902245
1422 O 0.982291 0.382163 0.002947
1423 O 0.431800 0.946826 0.799457
1424 O 0.662251 0.613952 0.048410
1425 O 0.585596 0.013337 0.315452
1426 O 0.472272 0.730152 0.229557
1427 O 0.279698 0.476806 0.397606
1428 O 0.400169 0.121520 0.074853
1429 O 0.690395 0.465021 0.445409
1430 O 0.035573 0.754864 0.562233
1431 O 0.132295 0.264867 0.805807
1432 O 0.157975 0.121714 0.309810
1433 O 0.802208 0.467387 0.284271
1434 O 0.784940 0.758837 0.168236
1435 O 0.872841 0.933917 0.720198
1436 O 0.009063 0.486352 0.625131
1437 O 0.753434 0.805879 0.994386
1438 O 0.958609 0.296398 0.069174
1439 O 0.545669 0.378939 0.253029
1440 O 0.022973 0.008890 0.464335
1441 O 0.565024 0.373660 0.342215
1442 O 0.088314 0.768407 0.342427
1443 O 0.395326 0.332734 0.254876
1444 O 0.830219 0.388310 0.227329
1445 O 0.280788 0.639451 0.516989
1446 O 0.948044 0.744780 0.600738
1447 O 0.981551 0.252067 0.448127
1448 O 0.126790 0.867175 0.468841
1449 O 0.057436 0.506007 0.300262
1450 O 0.041114 0.257804 0.691399
1451 O 0.062130 0.709255 0.468600
1452 O 0.163306 0.429344 0.363852
1453 O 0.299309 0.096717 0.435385
1454 O 0.358863 0.208479 0.569394
1455 O 0.900628 0.549159 0.967000
1456 O 0.660374 0.946045 0.770533
1457 O 0.335874 0.178295 0.982595
1458 O 0.629598 0.460364 0.185679
1459 O 0.263733 0.771530 0.017994
1460 O 0.899556 0.300831 0.792436
1461 O 0.996793 0.404218 0.578249
1462 O 0.328541 0.073885 0.108305
1463 O 0.253275 0.692756 0.070667
1464 O 0.861928 0.471066 0.721154
1465 O 0.506259 0.995839 0.755485
1466 O 0.881486 0.882625 0.512943
1467 O 0.583173 0.763484 0.795011
1468 O 0.874517 0.868375 0.075927
1469 O 0.451880 0.235623 0.861738
1470 O 0.807730 0.925405 0.654875
1471 O 0.619551 0.612302 0.972348
1472 O 0.137650 0.488351 0.973813
1473 O 0.862258 0.218286 0.929109
1474 O 0.535148 0.838775 0.763426
1475 O 0.682292 0.634920 0.273947
1476 O 0.855875 0.576421 0.106241
1477 O 0.802487 0.693620 0.861224
1478 O 0.476731 0.078565 0.409487
1479 O 0.991139 0.118463 0.252161
1480 O 0.318080 0.469843 0.008582
1481 O 0.131218 0.735862 0.411823
1482 O 0.530986 0.838794 0.144889
1483 O 0.666447 0.235134 0.978229
1484 O 0.161454 0.704010 0.321666
1485 O 0.192709 0.620312 0.406520
1486 O 0.993910 0.310569 0.172245
1487 O 0.374300 0.439641 0.072259
1488 O 0.370116 0.833276 0.032321
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