From saed at kaeri.re.kr  Wed Nov 22 09:21:44 2017
From: saed at kaeri.re.kr (=?ks_c_5601-1987?B?u/W15cfPvMA=?=)
Date: Wed, 22 Nov 2017 17:21:44 +0900
Subject: [mcstas-users] Diffraction Pattern of Si
Message-ID: <20171122082144.14738.jxmail@kaeri.re.kr>

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From pkwi at fysik.dtu.dk  Wed Nov 22 11:05:13 2017
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Wed, 22 Nov 2017 10:05:13 +0000
Subject: [mcstas-users] Transfer of mcstas-users mailinglist to new server
Message-ID: <5DA57E5F-66FF-4684-9C01-EE46D9EB6120@fysik.dtu.dk>

Dear all,


I am in the process of moving mcstas-users to new computer hardware, and will for that reason take the list offline for a short period (~ a day).

Once the new server is up and running, you will all receive a ?subscription notice? from that installation.


Best and sorry for the inconvenience,

Peter


Peter Kj?r Willendrup
Senior Research Engineer, Special Advisor

DTU Physics

[cid:image001.gif at 01CCCAF1.5E6331F0]

Technical University of Denmark



[cid:image002.gif at 01CCCAF1.5E6331F0]


Department of Physics
Fysikvej

Building 307

DK-2800 Kongens Lyngby

Direct +45 2125 4612

Mobil +45 2125 4612
Fax +45 4593 2399


pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>

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From pkwi at fysik.dtu.dk  Wed Nov 22 14:14:37 2017
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Wed, 22 Nov 2017 13:14:37 +0000
Subject: [mcstas-users] Test message, please ignore
In-Reply-To: <216B0C4E-122B-4FAA-BA8C-7D36CE172A85@fysik.dtu.dk>
References: <216B0C4E-122B-4FAA-BA8C-7D36CE172A85@fysik.dtu.dk>
Message-ID: <367514B5-A40A-4558-AA09-1C62031BE55B@fysik.dtu.dk>

The message is transported through OK, but was not archived. Here is a reply.

Peter

On 22 Nov 2017, at 13:43 , Peter Kj?r Willendrup <pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>> wrote:

Just a test to see that we pick up + archive at mailman2.mcstas.org<http://mailman2.mcstas.org/>

Peter

_______________________________________________
mcstas-users mailing list
mcstas-users at mcstas.org<mailto:mcstas-users at mcstas.org>
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From udby at nbi.dk  Wed Nov 22 15:12:52 2017
From: udby at nbi.dk (Linda Udby)
Date: Wed, 22 Nov 2017 15:12:52 +0100
Subject: [mcstas-users] Diffraction Pattern of Si
In-Reply-To: <20171122082144.14738.jxmail@kaeri.re.kr>
References: <20171122082144.14738.jxmail@kaeri.re.kr>
Message-ID: <862c21da-3e25-8699-4dc2-44cd7e2cf55d@nbi.dk>

Hi Saed,

you are right the 220 reflection has zero intensity in the Si.laz file 
as you can see here
http://www.mcstas.org/download/components/data/Si.laz

I believe that is not correct for the diamond structure of Si (F -d 3m)

S_Si(hkl)=S_fcc(hkl)[1+exp(i pi /2)(h+k+l)]
where S_fcc(hkl)=4b_Si for h,k,l all odd or even, else S_fcc(hkl)=0

hence

S_Si(220) = 2 * S_fcc(hkl)= 8 b_Si

( but S_Si(hkl) = 0 if? [h+k+l=2(2n+1)]? )

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 :)

Best wishes
Linda

On 11/22/2017 09:21 AM, ???? wrote:
>
>
> Hello everyone,
>
> 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 !
> 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?
>
> Thank you in advance
>
>
>
>
>
>
>
> _______________________________________________
> mcstas-users mailing list
> mcstas-users at mcstas.org
> http://mailman.mcstas.org/cgi-bin/mailman/listinfo/mcstas-users


-- 
----------~oOo~----------
Dr. Linda Udby
Associate Professor
X-ray and Neutron Science
Niels Bohr Institute
University of Copenhagen
tel: +45 23 83 98 77
webpage: www.e-neutrons.org
----------~oOo~----------

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From wildes at ill.fr  Wed Nov 22 15:38:25 2017
From: wildes at ill.fr (Andrew Wildes)
Date: Wed, 22 Nov 2017 15:38:25 +0100
Subject: [mcstas-users] Diffraction Pattern of Si
In-Reply-To: <862c21da-3e25-8699-4dc2-44cd7e2cf55d@nbi.dk>
References: <20171122082144.14738.jxmail@kaeri.re.kr>
 <862c21da-3e25-8699-4dc2-44cd7e2cf55d@nbi.dk>
Message-ID: <673957BA-C9F6-4156-B494-D8CF18D04F65@ill.fr>

Hi all,

The Si.laz file looks like it?s been generated from the ICSD card.  Running it through ICSD gives the following error:
	***WARNING*** FD3-Ms with axes not at center! Lazy & xtal-3d will FAIL

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.

Someone please correct me if I?m wrong on this!

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:

  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

Cheers, Andrew 	(don?t add this bit in the file!)

> On 22 Nov 2017, at 15:12, Linda Udby <udby at nbi.dk> wrote:
> 
> Hi Saed,
> 
> you are right the 220 reflection has zero intensity in the Si.laz file as you can see here
> http://www.mcstas.org/download/components/data/Si.laz <http://www.mcstas.org/download/components/data/Si.laz>
> 
> I believe that is not correct for the diamond structure of Si (F -d 3m)
> 
> S_Si(hkl)=S_fcc(hkl)[1+exp(i pi /2)(h+k+l)]
> where S_fcc(hkl)=4b_Si for h,k,l all odd or even, else  S_fcc(hkl)=0
> 
> hence
> 
> S_Si(220) = 2 * S_fcc(hkl)= 8 b_Si
> 
> ( but S_Si(hkl) = 0 if  [h+k+l=2(2n+1)]  )
> 
> 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 :)
> 
> Best wishes
> Linda
> 
> On 11/22/2017 09:21 AM, ???? wrote:
>> 
>> Hello everyone,
>> 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 !
>> 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?
>>  
>> Thank you in advance 
>> 
>> 
>>  
>> 
>> 
>> 
>>  
>> 
>> _______________________________________________
>> mcstas-users mailing list
>> mcstas-users at mcstas.org <mailto:mcstas-users at mcstas.org>
>> http://mailman.mcstas.org/cgi-bin/mailman/listinfo/mcstas-users <http://mailman.mcstas.org/cgi-bin/mailman/listinfo/mcstas-users>
> 
> -- 
> ----------~oOo~----------
> Dr. Linda Udby
> Associate Professor
> X-ray and Neutron Science
> Niels Bohr Institute
> University of Copenhagen
> tel: +45 23 83 98 77
> webpage: www.e-neutrons.org <http://www.e-neutrons.org/>
> ----------~oOo~----------
> _______________________________________________
> mcstas-users mailing list
> mcstas-users at mcstas.org <mailto:mcstas-users at mcstas.org>
> https://mailman2.mcstas.org/mailman/listinfo/mcstas-users <https://mailman2.mcstas.org/mailman/listinfo/mcstas-users>

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From pkwi at fysik.dtu.dk  Thu Nov 23 09:53:36 2017
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Thu, 23 Nov 2017 08:53:36 +0000
Subject: [mcstas-users] Diffraction Pattern of Si
In-Reply-To: <673957BA-C9F6-4156-B494-D8CF18D04F65@ill.fr>
References: <20171122082144.14738.jxmail@kaeri.re.kr>
 <862c21da-3e25-8699-4dc2-44cd7e2cf55d@nbi.dk>
 <673957BA-C9F6-4156-B494-D8CF18D04F65@ill.fr>
Message-ID: <0C56F9EE-4AE2-46F1-8ED9-AC04FDB71133@fysik.dtu.dk>

Dear all,


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..

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.

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:

pkwi-mbp2016:~ pkwi$ cif2hkl --help
 Usage: cif2hkl [options][-o outfile] file1 file2 ...
Action: Read a CIF/CFL/SHX/PCR crystallographic description
        and generates a HKL F^2 reflection list.
Input:
  file1...          Input file in CIF, PCR, CFL, SHX, INS, RES format.
                      The file format is determined from its extension
                        .CIF           Crystallographic Information File
                        .PCR/.CFL      FullProf file
                        .SHX/.INS/.RES ShelX file
Output:
  a file with readable header, and reflection list with columns
    [ H K L Multiplicity Sin(Theta/Lambda) d_spacing |F|^2 ]
Options:
--help     or -h    Show this help
--version  or -v    Display program version
--out FILE          Specify the name of the next output file.
   -o FILE            Default is to add .hkl to the initial file name.
--lambda LAMBDA     Set the incoming probe wavelength [Angs].
   -l    LAMBDA       Default is 0.5
--powder   or -p    Generate a list of unique HKL reflections (for powders). Default.
--xtal     or -x    Generate a list of all HKL reflections (for single crystals).
--mode MODE         Generate structure factors for given probe, where MODE is
   -m  MODE           NUC=neutron(default) XRA=xrays ELE=electrons
--verbose           Display processing details.
--no-outout-files   Just read the CIF/CFL/ShelX file (for checking).
Example: cif2hkl --powder --mode NUC -o CaF2.laz CaF2.cfl


Best,

Peter

Peter Kj?r Willendrup
Senior Research Engineer, Special Advisor

DTU Physics

[cid:image001.gif at 01CCCAF1.5E6331F0]

Technical University of Denmark



[cid:image002.gif at 01CCCAF1.5E6331F0]


Department of Physics
Fysikvej

Building 307

DK-2800 Kongens Lyngby

Direct +45 2125 4612

Mobil +45 2125 4612
Fax +45 4593 2399


pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>



On 22 Nov 2017, at 15:38 , Andrew Wildes <wildes at ill.fr<mailto:wildes at ill.fr>> wrote:

Hi all,

The Si.laz file looks like it?s been generated from the ICSD card.  Running it through ICSD gives the following error:
***WARNING*** FD3-Ms with axes not at center! Lazy & xtal-3d will FAIL

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.

Someone please correct me if I?m wrong on this!

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:


  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


Cheers, Andrew  (don?t add this bit in the file!)

On 22 Nov 2017, at 15:12, Linda Udby <udby at nbi.dk<mailto:udby at nbi.dk>> wrote:

Hi Saed,

you are right the 220 reflection has zero intensity in the Si.laz file as you can see here
http://www.mcstas.org/download/components/data/Si.laz

I believe that is not correct for the diamond structure of Si (F -d 3m)

S_Si(hkl)=S_fcc(hkl)[1+exp(i pi /2)(h+k+l)]
where S_fcc(hkl)=4b_Si for h,k,l all odd or even, else  S_fcc(hkl)=0

hence

S_Si(220) = 2 * S_fcc(hkl)= 8 b_Si

( but S_Si(hkl) = 0 if  [h+k+l=2(2n+1)]  )

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 :)

Best wishes
Linda

On 11/22/2017 09:21 AM, ???? wrote:

Hello everyone,

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 !
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?



Thank you in advance





[http://mail.kaeri.re.kr/skina2/img/kaeri_footer_hybrid.jpg]





_______________________________________________
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http://mailman.mcstas.org/cgi-bin/mailman/listinfo/mcstas-users



--
----------~oOo~----------
Dr. Linda Udby
Associate Professor
X-ray and Neutron Science
Niels Bohr Institute
University of Copenhagen
tel: +45 23 83 98 77
webpage: www.e-neutrons.org<http://www.e-neutrons.org/>
----------~oOo~----------

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From saed at kaeri.re.kr  Wed Nov 29 08:12:02 2017
From: saed at kaeri.re.kr (=?ks_c_5601-1987?B?u/W15cfPvMA=?=)
Date: Wed, 29 Nov 2017 16:12:02 +0900
Subject: [mcstas-users] Diffraction Pattern of Si
Message-ID: <20171129071202.28517.jxmail@kaeri.re.kr>

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From hanzh at ihep.ac.cn  Mon Dec 11 02:43:44 2017
From: hanzh at ihep.ac.cn (=?UTF-8?B?6Z+p5rO95Y2O?=)
Date: Mon, 11 Dec 2017 09:43:44 +0800 (GMT+08:00)
Subject: [mcstas-users] A new hand looking for help
Message-ID: <35ba1cc3.114d9.160433dfe0e.Coremail.hanzh@ihep.ac.cn>

Dear all

    I'm a new hand on McStas.I hope for some help from you.

    Recently I've been trying to make a series of simulations of a Total Scattering Diffractometer, which is almost like NIMROD. Now I'm facing two problems.

    First, I want to make a simulation with a D2O sample and then detect Q. I've got "D2O-coh.sqw" and "D2O-inc.sqw", but I couldn't get a correct result. Could you offer me some "*.instr" files or codes containing a D2O sample or H2O sample together with a Q detector?

    Second, I want to get a result of the Q-resolution of the Diffratometer with a Vanadium sample. Can I use a Detector Component to get the Q-resolution directly, even though at a certain angle? If it can be, please offer me some "*.instr" files or codes as well. If it can't be, then what should I do to get enough data to calculate the Q-resolution afterwards?

    Finally I'd like to remind that all my simulations are based on a Total Scattering Diffractometer.

    I'd appreciate all your help and suggestions.










    A new user from CSNS
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From hanzh at ihep.ac.cn  Tue Dec 12 01:14:01 2017
From: hanzh at ihep.ac.cn (=?UTF-8?B?6Z+p5rO95Y2O?=)
Date: Tue, 12 Dec 2017 08:14:01 +0800 (GMT+08:00)
Subject: [mcstas-users] A new hand looking for help
Message-ID: <20651f48.124f7.1604812387a.Coremail.hanzh@ihep.ac.cn>

Dear all

    I'm a new hand on McStas.I hope for some help from you.

    Recently I've been trying to make a series of simulations of a Total Scattering Diffractometer, which is almost like NIMROD. Now I'm facing two problems.

    First, I want to make a simulation with a D2O sample and then detect Q. I've got "D2O-coh.sqw" and "D2O-inc.sqw", but I couldn't get a correct result. Could you offer me some "*.instr" files or codes containing a D2O sample or H2O sample together with a Q detector?

    Second, I want to get a result of the Q-resolution of the Diffratometer with a Vanadium sample. Can I use a Detector Component to get the Q-resolution directly, even though at a certain angle? If it can be, please offer me some "*.instr" files or codes as well. If it can't be, then what should I do to get enough data to calculate the Q-resolution afterwards?

    Finally I'd like to remind that all my simulations are based on a Total Scattering Diffractometer.

    I'd appreciate all your help and suggestions.

   

    PS: I may have sent it yesterday, but with no reply, I think I need to send it once again. May you forgive my disturbance.










    A new user

    
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From wildes at ill.fr  Tue Dec 12 09:56:40 2017
From: wildes at ill.fr (Andrew Wildes)
Date: Tue, 12 Dec 2017 09:56:40 +0100
Subject: [mcstas-users] A new hand looking for help
In-Reply-To: <20651f48.124f7.1604812387a.Coremail.hanzh@ihep.ac.cn>
References: <20651f48.124f7.1604812387a.Coremail.hanzh@ihep.ac.cn>
Message-ID: <807D1F8E-6F9A-40A8-9663-2257592E902C@ill.fr>

Hi new user,

I won?t comment on your request for the ?.instr? files.  I don't, however, understand how you plan to get Q-resolution from a vanadium sample?

Vanadium scatters isotropically.  The scattering cross-section is pretty much purely incoherent and elastic.  It?s a good choice to get the energy resolution of a spectrometer, but not the Q-resolution for a diffractometer.

Normally, I?d recommend using the Bragg peaks from a powdered crystalline sample to get the Q-resolution.  The sample component should give resolution-limited peaks.  Once you?ve simulated the scattering, you can then plot the widths of the peaks as a function of Q to get the resolution.  You can even fit the widths with an appropriate analytical function to get the resolution for all Q.

If you?re planning an instrument for liquids, you don?t need brilliant Q-resolution.  You should probably simulate for only one peak at a time, or with only a few peaks, to avoid problems with peaks merging at high Q.  I think a component like ?Powder1? will suffice, although it will take a longer time to simulate because you will need to run it for a number of peaks over the usable range of Q on your instrument.  Alternatively, you can choose something like ?PowderN? with, say beryllium as a sample, but edit the input file to only have ~10 peaks over the usable range of Q for your instrument.

I?m guessing that your instrument will be a TOF diffractometer.  The resolution should probably be pretty flat.  You can get more information on TOF resolution functions at:
	 <http://wwwisis2.isis.rl.ac.uk/Disordered/Manuals/ATLAS%20manual%20and%20SSG.pdf>http://wwwisis2.isis.rl.ac.uk/Disordered/Manuals/ATLAS%20manual%20and%20SSG.pdf <http://wwwisis2.isis.rl.ac.uk/Disordered/Manuals/ATLAS%20manual%20and%20SSG.pdf>

I?m also not sure what a "Q detector" is.  Personally, I would use a straight-forward monitor that measured the position and energy  (possibly as a time-of-flight) of the neutron and then calculate Q myself from there.  I see that there is one component (TOF2Q_cylPSD_monitor) that will also convert to Q, but I?ve never used it so I can?t vouch for it.

Sorry I can?t be more help.

Cheers,

Andrew


> On 12 Dec 2017, at 01:14, ??? <hanzh at ihep.ac.cn> wrote:
> 
> Dear all
>     I'm a new hand on McStas.I hope for some help from you.
> 
>     Recently I've been trying to make a series of simulations of a Total Scattering Diffractometer, which is almost like NIMROD. Now I'm facing two problems.
> 
>     First, I want to make a simulation with a D2O sample and then detect Q. I've got "D2O-coh.sqw" and "D2O-inc.sqw", but I couldn't get a correct result. Could you offer me some "*.instr" files or codes containing a D2O sample or H2O sample together with a Q detector?
> 
>     Second, I want to get a result of the Q-resolution of the Diffratometer with a Vanadium sample. Can I use a Detector Component to get the Q-resolution directly, even though at a certain angle? If it can be, please offer me some "*.instr" files or codes as well. If it can't be, then what should I do to get enough data to calculate the Q-resolution afterwards?
> 
>     Finally I'd like to remind that all my simulations are based on a Total Scattering Diffractometer.
> 
>     I'd appreciate all your help and suggestions.
> 
>     
>     PS: I may have sent it yesterday, but with no reply, I think I need to send it once again. May you forgive my disturbance.
> 
> 
> 
> 
>     A new user
> 
>     _______________________________________________
> mcstas-users mailing list
> mcstas-users at mcstas.org
> https://mailman2.mcstas.org/mailman/listinfo/mcstas-users

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From masolomaster3000 at googlemail.com  Tue Dec 12 14:20:47 2017
From: masolomaster3000 at googlemail.com (Markus Appel)
Date: Tue, 12 Dec 2017 14:20:47 +0100
Subject: [mcstas-users] A new hand looking for help
In-Reply-To: <807D1F8E-6F9A-40A8-9663-2257592E902C@ill.fr>
References: <20651f48.124f7.1604812387a.Coremail.hanzh@ihep.ac.cn>
 <807D1F8E-6F9A-40A8-9663-2257592E902C@ill.fr>
Message-ID: <7c8a82c3-a8b9-aec9-07e1-53eafd07c7bf@googlemail.com>

Dear all,

just a remark to getting the Q-resolution out of a McStas-Simulation:
You can do it with the Incoherent ("Vanadium") or any other sample, as
you have access to all variables in contrast to a real instrument:
Calculate the 'real' Q for each neutron ray, and monitor the correlation
with theta on the detector. Have a look at the attached demo instrument
file and the output plot, you can see which Q-range is detected in each
detector angle bin.

There is a specialized sample/detector component which can do this
'behind the scenes' without the code extensions, like the Res_Sample
component, but I don't have an example for that right now.

Cheers
Markus

On 12/12/17 09:56, Andrew Wildes wrote:
> Hi new user,
>
> I won?t comment on your request for the ?.instr? files. ?I don't,
> however, understand how you plan to get Q-resolution from a vanadium
> sample?
>
> Vanadium scatters isotropically. ?The scattering cross-section is
> pretty much purely incoherent and elastic. ?It?s a good choice to get
> the energy resolution of a spectrometer, but not the Q-resolution for
> a diffractometer.
>
> Normally, I?d recommend using the Bragg peaks from a powdered
> crystalline sample to get the Q-resolution. ?The sample component
> should give resolution-limited peaks. ?Once you?ve simulated the
> scattering, you can then plot the widths of the peaks as a function of
> Q to get the resolution. ?You can even fit the widths with an
> appropriate analytical function to get the resolution for all Q.
>
> If you?re planning an instrument for liquids, you don?t need brilliant
> Q-resolution. ?You should probably simulate for only one peak at a
> time, or with only a few peaks, to avoid problems with peaks merging
> at high Q. ?I think a component like ?Powder1? will suffice, although
> it will take a longer time to simulate because you will need to run it
> for a number of peaks over the usable range of Q on your instrument.
> ?Alternatively, you can choose something like ?PowderN? with, say
> beryllium as a sample, but edit the input file to only have ~10 peaks
> over the usable range of Q for your instrument.
>
> I?m guessing that your instrument will be a TOF diffractometer. ?The
> resolution should probably be pretty flat. ?You can get more
> information on TOF resolution functions at:
> <http://wwwisis2.isis.rl.ac.uk/Disordered/Manuals/ATLAS%20manual%20and%20SSG.pdf>http://wwwisis2.isis.rl.ac.uk/Disordered/Manuals/ATLAS%20manual%20and%20SSG.pdf
>
> I?m also not sure what a "Q detector" is. ?Personally, I would use a
> straight-forward monitor that measured the position and energy
> ?(possibly as a time-of-flight) of the neutron and then calculate Q
> myself from there. ?I see that there is one component
> (TOF2Q_cylPSD_monitor) that will also convert to Q, but I?ve never
> used it so I can?t vouch for it.
>
> Sorry I can?t be more help.
>
> Cheers,
>
> Andrew
>
>
>> On 12 Dec 2017, at 01:14, ??? <hanzh at ihep.ac.cn
>> <mailto:hanzh at ihep.ac.cn>> wrote:
>>
>> Dear all
>>
>> ??? I'm a new hand on McStas.I hope for some help from you.
>>
>> ??? Recently I've been trying to make a series of simulations of a
>> Total Scattering Diffractometer, which is almost like NIMROD. Now I'm
>> facing two problems.
>>
>> ??? First, I want to make a simulation with a D2O sample and then
>> detect Q. I've got "D2O-coh.sqw" and "D2O-inc.sqw", but I couldn't
>> get a correct result. Could you offer me some "*.instr" files or
>> codes containing a D2O sample or H2O sample together with a Q detector?
>>
>> ??? Second, I want to get a result of the Q-resolution of the
>> Diffratometer with a Vanadium sample. Can I use a Detector Component
>> to get the Q-resolution directly, even though at a certain angle? If
>> it can be, please offer me some "*.instr" files or codes as well. If
>> it can't be, then what should I do to get enough data to calculate
>> the Q-resolution afterwards?
>>
>> ??? Finally I'd like to remind that all my simulations are based on a
>> Total Scattering Diffractometer.
>>
>> ??? I'd appreciate all your help and suggestions.
>>
>> ???
>>
>> ??? PS: I may have sent it yesterday, but with no reply, I think I
>> need to send it once again. May you forgive my disturbance.
>>
>>
>>
>>
>> ??? A new user
>>
>> ????_______________________________________________
>> mcstas-users mailing list
>> mcstas-users at mcstas.org <mailto:mcstas-users at mcstas.org>
>> https://mailman2.mcstas.org/mailman/listinfo/mcstas-users
>
>
>
> _______________________________________________
> mcstas-users mailing list
> mcstas-users at mcstas.org
> https://mailman2.mcstas.org/mailman/listinfo/mcstas-users

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DEFINE INSTRUMENT QResDemo()

DECLARE
%{
   double vi_x, vi_y, vi_z, Q;
%}

TRACE

COMPONENT Source = Source_div(xwidth=0.03, yheight=0.05, focus_aw=0.5, focus_ah=0.5, E0=5, dE=0.2, gauss=1)
AT (0,0,0) ABSOLUTE

COMPONENT KI_saver = Arm()
AT(0,0,0) RELATIVE PREVIOUS
EXTEND
%{
   vi_x=vx; vi_y=vy; vi_z=vz;
%}

COMPONENT Sample = Incoherent(radius=0.02, thickness=0.001, focus_ah=10, focus_aw=180, target_x=1)
AT (0,0,1) RELATIVE PREVIOUS
EXTEND
%{
   Q = V2K * sqrt( SQR(vx-vi_x) + SQR(vy-vi_y) + SQR(vz-vi_z) );
%}

COMPONENT QRes = Monitor_nD(
      radius=0.5,
      yheight=0.1,
      options="banana, theta limits=[10,150] bins=100, user1 limits=[0 3.5] bins=300",
      user1=Q,
      username1="Q / AA-1")
AT (0,0,0) RELATIVE PREVIOUS

END