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Dear all,
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<div class="">Thanks for your inputs, lots of relevant points raised. I am for instance sure Andrew is right that most of the .laz files in McStas originate more or less directly from experimental ICSD data..</div>
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<div class="">Further I would like to mention the “cif2hkl” tool being distributed together with McStas since 2.4.1. cif2hkl is Emmanuel Farhi’s contribution and relies on the CrysFML libraries from FullProf.</div>
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<div class="">Armed with a CIF (or similar) crystallographic definition, one can quite easily produce reflection lists for powder or single-crystal neutron, x-ray or electron scattering:</div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">pkwi-mbp2016:~ pkwi$ cif2hkl --help</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> Usage: cif2hkl [options][-o outfile] file1 file2 ...</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">Action: Read a CIF/CFL/SHX/PCR crystallographic description</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> and generates a HKL F^2 reflection list.</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">Input:</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> file1... Input file in CIF, PCR, CFL, SHX, INS, RES format.</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> The file format is determined from its extension</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> .CIF Crystallographic Information File</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> .PCR/.CFL FullProf file</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> .SHX/.INS/.RES ShelX file</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">Output:</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> a file with readable header, and reflection list with columns</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> [ H K L Multiplicity Sin(Theta/Lambda) d_spacing |F|^2 ]</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">Options:</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--help or -h Show this help</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--version or -v Display program version</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--out FILE Specify the name of the next output file.</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> -o FILE Default is to add .hkl to the initial file name.</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--lambda LAMBDA Set the incoming probe wavelength [Angs].</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> -l LAMBDA Default is 0.5</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--powder or -p Generate a list of unique HKL reflections (for powders). Default.</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--xtal or -x Generate a list of all HKL reflections (for single crystals).</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--mode MODE Generate structure factors for given probe, where MODE is</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class=""> -m MODE NUC=neutron(default) XRA=xrays ELE=electrons</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--verbose Display processing details.</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">--no-outout-files Just read the CIF/CFL/ShelX file (for checking).</span></div>
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<span style="font-variant-ligatures: no-common-ligatures" class="">Example: cif2hkl --powder --mode NUC -o CaF2.laz CaF2.cfl</span></div>
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<div>Best,</div>
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<div>Peter</div>
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</span><span class="Apple-style-span" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; border-collapse: separate;"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><span class="Apple-style-span" style="border-collapse: collapse;"><a href="mailto:pkwi@fysik.dtu.dk" class="">pkwi@fysik.dtu.dk</a></span></span></span></span></span></span>
</span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></span></div>
<br class="">
<div><br class="">
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<div><br class="">
<blockquote type="cite" class="">
<div class="">On 22 Nov 2017, at 15:38 , Andrew Wildes <<a href="mailto:wildes@ill.fr" class="">wildes@ill.fr</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class=""><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Hi
all,</span>
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<br class="">
</div>
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The Si.laz file looks like it’s been generated from the ICSD card. Running it through ICSD gives the following error:</div>
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<span class="Apple-tab-span" style="white-space: pre;"></span>***WARNING*** FD3-Ms with axes not at center! Lazy & xtal-3d will FAIL</div>
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This boils down to the choice of the origin in the definition of the unit cell. To get Lazy to work, the fractional coordinates for Si need to be changed to x = 0.125, y = 0.125, z = 0.125.</div>
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Someone please correct me if I’m wrong on this!</div>
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I believe that Si.laz was generated using a neutron wavelength of 1 A and a maximum twotheta of 150 degrees. I’ve run the modified card through Lazy via the ICSD database using the same reference as Si.laz (i.e. Toebbens et al) for the lattice parameters and
the default UVW. I don’t know if anything else needs to be changed, but in the short term you can replace the information below the hashed lines with the following text:</div>
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<pre class="" style="color: rgb(51, 51, 51); font-variant-ligatures: normal; orphans: 2; widows: 2;"> 1 1 1 9.18 18.35 3.1353 0.1017 25.43 1 1 1 910.1 2.3 -2.32 0.00 180.00 8 39.83
2 2 0 15.09 30.19 1.9200 0.2713 67.82 2 2 0 1000.0 3.2 -3.21 0.00 180.00 12 15.27
3 1 1 17.78 35.56 1.6374 0.3730 93.25 3 1 1 717.4 2.2 -2.24 0.00 180.00 24 11.26
2 2 2 18.60 37.20 1.5677 0.4069 101.73 2 2 2 0.0 0.0 0.00 0.00 0.00 8 10.37
4 0 0 21.61 43.22 1.3576 0.5425 135.64 4 0 0 241.3 3.1 -3.09 0.00 180.00 6 7.93
3 3 1 23.66 47.32 1.2458 0.6443 161.07 3 3 1 401.3 2.2 2.16 0.00 0.00 24 6.78
4 2 2 26.81 53.62 1.1085 0.8138 203.45 4 2 2 622.9 3.0 2.98 0.00 0.00 24 5.51
5 1 1 28.58 57.16 1.0451 0.9155 228.89 5 1 1 273.8 2.1 2.08 0.00 0.00 24 4.98
3 3 3 28.58 57.16 1.0451 0.9155 228.89 3 3 3 91.3 2.1 2.08 0.00 0.00 8 4.98
4 4 0 31.39 62.78 0.9600 1.0851 271.27 4 4 0 227.0 2.9 2.87 0.00 0.00 12 4.32
5 3 1 33.00 66.01 0.9179 1.1868 296.70 5 3 1 411.0 2.0 2.00 0.00 0.00 48 4.02
4 4 2 33.53 67.07 0.9051 1.2207 305.18 4 4 2 0.0 0.0 0.00 0.00 0.00 24 3.93
6 2 0 35.61 71.23 0.8586 1.3564 339.09 6 2 0 354.4 2.8 2.77 0.00 0.00 24 3.63
5 3 3 37.14 74.28 0.8281 1.4581 364.52 5 3 3 163.6 1.9 -1.93 0.00 180.00 24 3.44
6 2 2 37.64 75.29 0.8187 1.4920 373.00 6 2 2 0.0 0.0 0.00 0.00 0.00 24 3.39
4 4 4 39.63 79.27 0.7838 1.6276 406.91 4 4 4 96.6 2.7 -2.67 0.00 180.00 8 3.19
5 5 1 41.11 82.22 0.7604 1.7294 432.34 5 5 1 135.6 1.9 -1.86 0.00 180.00 24 3.07
7 1 1 41.11 82.22 0.7604 1.7294 432.34 7 1 1 135.6 1.9 1.86 0.00 0.00 24 3.07
6 4 2 43.55 87.10 0.7257 1.8989 474.73 6 4 2 490.5 2.6 -2.58 0.00 180.00 48 2.91
5 5 3 45.01 90.02 0.7070 2.0006 500.16 5 5 3 116.1 1.8 -1.80 0.00 180.00 24 2.83
7 3 1 45.01 90.02 0.7070 2.0006 500.16 7 3 1 232.2 1.8 -1.80 0.00 180.00 48 2.83
8 0 0 47.44 94.88 0.6788 2.1702 542.54 8 0 0 53.4 2.5 2.48 0.00 0.00 6 2.73
7 3 3 48.91 97.81 0.6634 2.2719 567.98 7 3 3 102.2 1.7 -1.73 0.00 180.00 24 2.68
6 4 4 49.40 98.80 0.6585 2.3058 576.45 6 4 4 0.0 0.0 0.00 0.00 0.00 24 2.67
6 6 0 51.38 102.75 0.6400 2.4415 610.36 6 6 0 95.7 2.4 -2.39 0.00 180.00 12 2.62
8 2 2 51.38 102.75 0.6400 2.4415 610.36 8 2 2 191.3 2.4 -2.39 0.00 180.00 24 2.62
7 5 1 52.88 105.76 0.6271 2.5432 635.79 7 5 1 184.8 1.7 -1.67 0.00 180.00 48 2.61
5 5 5 52.88 105.76 0.6271 2.5432 635.79 5 5 5 30.8 1.7 1.67 0.00 0.00 8 2.61
6 6 2 53.39 106.77 0.6229 2.5771 644.27 6 6 2 0.0 0.0 0.00 0.00 0.00 24 2.60
8 4 0 55.44 110.88 0.6072 2.7127 678.18 8 4 0 176.1 2.3 -2.31 0.00 180.00 24 2.60
7 5 3 57.02 114.03 0.5961 2.8145 703.61 7 5 3 172.0 1.6 1.61 0.00 0.00 48 2.61
9 1 1 57.02 114.03 0.5961 2.8145 703.61 9 1 1 86.0 1.6 -1.61 0.00 180.00 24 2.61
8 4 2 57.55 115.10 0.5925 2.8484 712.09 8 4 2 0.0 0.0 0.00 0.00 0.00 48 2.62
6 6 4 59.74 119.47 0.5789 2.9840 746.00 6 6 4 167.4 2.2 2.22 0.00 0.00 24 2.66
9 3 1 61.44 122.88 0.5693 3.0857 771.43 9 3 1 166.1 1.6 -1.55 0.00 180.00 48 2.71
8 4 4 64.44 128.88 0.5543 3.2553 813.82 8 4 4 166.6 2.1 2.14 0.00 0.00 24 2.85
9 3 3 66.36 132.73 0.5458 3.3570 839.25 9 3 3 84.6 1.5 1.50 0.00 0.00 24 2.97
7 7 1 66.36 132.73 0.5458 3.3570 839.25 7 7 1 84.6 1.5 1.50 0.00 0.00 24 2.97
7 5 5 66.36 132.73 0.5458 3.3570 839.25 7 5 5 84.6 1.5 1.50 0.00 0.00 24 2.97
10 2 0 69.88 139.75 0.5325 3.5265 881.64 10 2 0 179.3 2.1 -2.07 0.00 180.00 24 3.30
8 6 2 69.88 139.75 0.5325 3.5265 881.64 8 6 2 358.5 2.1 2.07 0.00 0.00 48 3.30
9 5 1 72.25 144.50 0.5250 3.6283 907.07 9 5 1 191.3 1.4 1.44 0.00 0.00 48 3.62
7 7 3 72.25 144.50 0.5250 3.6283 907.07 7 7 3 95.7 1.4 1.44 0.00 0.00 24 3.62
10 2 2 73.11 146.21 0.5226 3.6622 915.54 10 2 2 0.0 0.0 0.00 0.00 0.00 24 3.76
6 6 6 73.11 146.21 0.5226 3.6622 915.54 6 6 6 0.0 0.0 0.00 0.00 0.00 8 3.76
</pre>
</div>
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Cheers, Andrew<span class="Apple-converted-space"> </span><span class="Apple-tab-span" style="white-space: pre;">
</span>(don’t add this bit in the file!)<br class="">
<div class=""><br class="">
<blockquote type="cite" class="">
<div class="">On 22 Nov 2017, at 15:12, Linda Udby <<a href="mailto:udby@nbi.dk" class="">udby@nbi.dk</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div class="moz-cite-prefix" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
Hi Saed,<br class="">
<br class="">
you are right the 220 reflection has zero intensity in the Si.laz file as you can see here<br class="">
<a class="moz-txt-link-freetext" href="http://www.mcstas.org/download/components/data/Si.laz">http://www.mcstas.org/download/components/data/Si.laz</a><br class="">
<br class="">
I believe that is not correct for the diamond structure of Si (F -d 3m)<br class="">
<br class="">
S_Si(hkl)=S_fcc(hkl)[1+exp(i pi /2)(h+k+l)]<br class="">
where S_fcc(hkl)=4b_Si for h,k,l all odd or even, else S_fcc(hkl)=0<br class="">
<br class="">
hence<br class="">
<br class="">
S_Si(220) = 2 * S_fcc(hkl)= 8 b_Si<br class="">
<br class="">
( but S_Si(hkl) = 0 if [h+k+l=2(2n+1)] )<br class="">
<br class="">
A solution would be to generate your own reflection list (h,k,l, Intensity) from e.g. crystallografica and input that as datafile to the component where you have used Si.laz before. When you have generated a better reflection list for Si I'm sure the McStas
developers would be happy if you contribute it to the next McStas distro :)<br class="">
<br class="">
Best wishes<br class="">
Linda<br class="">
<br class="">
On 11/22/2017 09:21 AM, 새드하셈 wrote:<br class="">
</div>
<blockquote type="cite" cite="mid:20171122082144.14738.jxmail@kaeri.re.kr" class="" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">
<div class="" style="background-color: rgb(255, 255, 255);">
<p class="" style="font-size: 10pt; font-family: 굴림, Gulim, Helvetica, serif; margin-top: 7px; margin-bottom: 0px;">
<br class="">
Hello everyone,</p>
<p class="" style="font-size: 10pt; font-family: 굴림, Gulim, Helvetica, serif; margin-top: 7px; margin-bottom: 0px;">
Here is Mr. Saed Almomani from KAERI, I'm working on conceptual design of HRPD for the Jordan Research & Training Reactor JRTR. I'm using McStas software to test and verify my design, and when I used the Si.laz sample in my code I found that some of reflection
planes are not shown in the diffraction pattern such as (220) !! then I tried to use D2B HRPD code (built-in McStas) to test the Si.laz sample and the problem was the same " the 220 reflection plane was not shown" !! then I tried to use the Al.laz sample
and I got a perfect diffraction pattern !<br class="">
So what is the problem and why is that ? is there any error in the (Si.laz) predefined sample of McStas ? and what is the best way to solve this problem?</p>
<div class="" style="font-size: 10pt; font-family: 굴림, Gulim, Helvetica, serif; margin-top: 7px; margin-bottom: 0px;">
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<p class="" style="font-size: 10pt; font-family: 굴림, Gulim, Helvetica, serif; margin-top: 7px; margin-bottom: 0px;">
Thank you in advance<span class="Apple-converted-space"> </span><br class="">
<br class="">
<br class="">
</p>
<div id="uSign" class=""> </div>
<br class="">
<img src="http://mail.kaeri.re.kr/skina2/img/kaeri_footer_hybrid.jpg" moz-do-not-send="true" class=""><br class="">
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<p class="" style="font-size: 10pt; font-family: 굴림, Gulim, Helvetica, serif; margin-top: 7px; margin-bottom: 0px;">
<img src="http://mail.kaeri.re.kr/jxmail/ko/jsp/mail/readCheck.jsp?read=saed_send_mime_1511338904171_Thread-1003_0" moz-do-not-send="true" height="1" border="0" width="1" class=""><span class="Apple-converted-space"> </span><br class="">
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<pre class="moz-signature" cols="72" style="font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: rgb(255, 255, 255);">--
----------~oOo~----------
Dr. Linda Udby
Associate Professor
X-ray and Neutron Science
Niels Bohr Institute
University of Copenhagen
tel: +45 23 83 98 77
webpage: <a class="moz-txt-link-abbreviated" href="http://www.e-neutrons.org/">www.e-neutrons.org</a>
----------~oOo~----------</pre>
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<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">mcstas-users
mailing list</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<a href="mailto:mcstas-users@mcstas.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">mcstas-users@mcstas.org</a><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<a href="https://mailman2.mcstas.org/mailman/listinfo/mcstas-users" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://mailman2.mcstas.org/mailman/listinfo/mcstas-users</a></div>
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