Réf. : Topas
Sorry ... it's a writing mistake only in the mail and not in the INP file All keywords are written in lower case of course... Cheers ---Message original--- De : Andy FITCH Date : 12/03/2010 09:11:15 A : Habib Boughzala Sujet : Topas p.s. You'll have the same problem for Site. It should be site. Andyfaint_grain.jpgIMSTP12.gif
Re: Réf. : RE: Topas prm keyword
In the GUI mode, you simply initialize a parameter by entering its name in into the grid on the codes tab, without the = sign! This is equivalent to changing the line of code you've sent from Site OH num_posns 4 x 0 y 0 z 0.315309 occ O =oh; : 0.5 min =0; max =0.5; beq 1 to Site OH num_posns 4 x 0 y 0 z 0.315309 occ O oh; : 0.5 min =0; max =0.5; beq 1 i.e. delete the = sign before the oh. Thus, I think there is no need to use the prm command (or the launch mode) in your case. However, there may be cases where it could be convenient to declare a parameter separately. For example, I have a solid solution series where all lattice parameters are a known function of the stoichiometry parameter X. If I now want to do some restrictive fitting (instead of four independent monoclinic lattice parameters I would like to refine just X), then I can use the following workaround to emulate something like the prm command in the GUI: I simply add an additional dummy site to my structure phase. Dummy site means that I may chose the name of the site and the element freely, but set the occupancy to zero. Now, I can use the x, y and z coordinates and the Beq as containers for my parameters, because with zero occupancy, the dummy atom will not contribute to the calculated intensities! I enter the starting values for my parameter(s) in the Values tab of the grid and the parameter name(s) in the Codes tab. If a parameter is not to be refined, a ! needs to precede the parameter name. Maybe this little workaround is useful to some of you. I should add that this trick works in Topas version 3, I'm not sure if it does with other versions... Best wishes, Frank Habib Boughzala wrote: So, How to initialize a variable ? Cheers /---Message original---/ /*De :*/ Kern, Arnt mailto:arnt.k...@bruker-axs.de /*Date :*/ 12/03/2010 09:05:03 /*A :*/ 'ian.mad...@csiro.au' mailto:ian.mad...@csiro.au; habib.boughz...@ipein.rnu.tn mailto:habib.boughz...@ipein.rnu.tn; rietveld_l@ill.fr mailto:rietveld_l@ill.fr /*Sujet :*/ RE: Topas prm keyword The keyword prm is exclusive to so-called Launch Mode operation, please see also the Technical Reference manual. Cheers, Arnt *From:* ian.mad...@csiro.au [mailto:ian.mad...@csiro.au] *Sent:* Freitag, 12. März 2010 08:53 *To:* habib.boughz...@ipein.rnu.tn; rietveld_l@ill.fr *Subject:* RE: Topas prm keyword Try prm not Prm (ie with all lower case letters) /Cheers/ / / /ooo0ooo/ / Ian Madsen/ / Team Leader - Diffraction Science/ / CSIRO Process Science and Engineering/ / Box 312, Clayton South 3169/ / Victoria, AUSTRALIA/ / Phone +61 3 9545 8785 direct/ / +61 3 9545 8500 switch/ / +61 (0) 417 554 935 mobile/ / FAX+61 3 9562 8919/ / Email //_ian.mad...@csiro.au_/ mailto:ian.mad...@csiro.au/ / /ooo0ooo/ *From:* Habib Boughzala [mailto:habib.boughz...@ipein.rnu.tn] *Sent:* Friday, 12 March 2010 6:45 PM *To:* rietveld_l@ill.fr *Subject:* Topas prm keyword Hi, My mail is intended to Topas users, especially to Dr. Alan Coelho I am trying to determine the carbonate / hydroxide ratio in some compounds. This is a part of 'str' block In the input file (*.inp) __ Str Prm oh 0.5 Site OH num_posns 4 x 0 y 0 z 0.315309 occ O =oh; : 0.5 min =0; max =0.5; beq 1 Site C num_posns 2 x 0 y 0 z 0 occ C =1 - 0.5 oh; : 1 min =0; max =0.5; beq 1 Site Oc num_posns 12 x 0.040114 y 0.953411 z 0.629971 occ O =(1 - 0.5 oh) / 3; : 1 min =0; max =0.25; beq 1 __ Topas 4.2 run failed... Error: prm command in unrecognised !!! Any suggestion ? P.S. This keyword is unrecognised too in all tutorials inp file examples !!! Thanks for help Habib Prof. Habib Boughzala. *L*aboratoire de *M*atériaux et *C*ristallochimie. *A*ssociation *T*unisienne de *C*ristallographie I.P.E.I.N. Mrezga, 8000. Nabeul. Tunisie. Bruker AXS GmbH, Karlsruhe HRB 107524 Amtsgericht Mannheim, Umsatzsteuer-Ident.Nr. DE812037551, Geschäftsführer - Dr. Frank Burgäzy, Bernard Kolodziej, Stephan Franz Westermann Der Inhalt dieser E-Mail ist vertraulich und ausschliesslich fuer den bezeichneten Adressaten bestimmt. Wenn Sie nicht der vorgesehene Adressat dieser E-Mail oder dessen Vertreter sein sollten, so beachten Sie bitte, dass jede Form der Kenntnisnahme,
Réf. : Re: Réf. : RE: Topas prm keyword
Hi Frank, Thank you for your detailed explanations. Really, I think so, this little workaround is useful to some topas users. Cheers Habib ---Message original--- De : Frank Girgsdies Date : 12/03/2010 10:15:22 A : Habib Boughzala; Rietveld_l@ill.fr Sujet : Re: Réf. : RE: Topas prm keyword In the GUI mode, you simply initialize a parameter by entering its name in into the grid on the codes tab, without the = sign! This is equivalent to changing the line of code you've sent from Site OH num_posns 4 x 0 y 0 z 0.315309 occ O =oh; : 0.5 min =0; max =0.5 beq 1 to Site OH num_posns 4 x 0 y 0 z 0.315309 occ O oh; : 0.5 min =0; max =0.5; beq 1 i.e. delete the = sign before the oh. Thus, I think there is no need to use the prm command (or the launch mode) in your case. However, there may be cases where it could be convenient to declare a parameter separately. For example, I have a solid solution series where all lattice parameters are a known function of the stoichiometry parameter X. If I now want to do some restrictive fitting (instead of four independent monoclinic lattice parameters I would like to refine just X), then I can use the following workaround to emulate something like the prm command in the GUI: I simply add an additional dummy site to my structure phase. Dummy site means that I may chose the name of the site and the element freely, but set the occupancy to zero. Now, I can use the x, y and z coordinates and the Beq as containers for my parameters, because with zero occupancy, the dummy atom will not contribute to the calculated intensities! I enter the starting values for my parameter(s) in the Values tab of the grid and the parameter name(s) in the Codes tab. If a parameter is not to be refined, a ! needs to precede the parameter name. Maybe this little workaround is useful to some of you. I should add that this trick works in Topas version 3, I'm not sure if it does with other versions... Best wishes, Frank Habib Boughzala wrote: So, How to initialize a variable ? Cheers /---Message original---/ /*De :*/ Kern, Arnt mailto:arnt.k...@bruker-axs.de /*Date :*/ 12/03/2010 09:05:03 /*A :*/ 'ian.mad...@csiro.au' mailto:ian.mad...@csiro.au; habib.boughz...@ipein.rnu.tn mailto:habib.boughz...@ipein.rnu.tn; rietveld_l@ill.fr mailto:rietveld_l@ill.fr /*Sujet :*/ RE: Topas prm keyword The keyword prm is exclusive to so-called Launch Mode operation, please see also the Technical Reference manual. Cheers, Arnt *From:* ian.mad...@csiro.au [mailto:ian.mad...@csiro.au] *Sent:* Freitag, 12. März 2010 08:53 *To:* habib.boughz...@ipein.rnu.tn; rietveld_l@ill.fr *Subject:* RE: Topas prm keyword Try prm not Prm (ie with all lower case letters) /Cheers/ / / /ooo0ooo/ / Ian Madsen/ / Team Leader - Diffraction Science/ / CSIRO Process Science and Engineering/ / Box 312, Clayton South 3169/ / Victoria, AUSTRALIA/ / Phone +61 3 9545 8785 direct/ / +61 3 9545 8500 switch/ / +61 (0) 417 554 935 mobile/ / FAX+61 3 9562 8919/ / Email //_ian.mad...@csiro.au_/ mailto:ian.mad...@csiro.au/ / /ooo0ooo/ *From:* Habib Boughzala [mailto:habib.boughz...@ipein.rnu.tn] *Sent:* Friday, 12 March 2010 6:45 PM *To:* rietveld_l@ill.fr *Subject:* Topas prm keyword Hi, My mail is intended to Topas users, especially to Dr. Alan Coelho I am trying to determine the carbonate / hydroxide ratio in some compounds This is a part of 'str' block In the input file (*.inp) __ Str Prm oh 0.5 Site OH num_posns 4 x 0 y 0 z 0.315309 occ O =oh; : 0.5 min =0; max =0.5; beq 1 Site C num_posns 2 x 0 y 0 z 0 occ C =1 - 0.5 oh; : 1 min =0; max =0.5; beq 1 Site Oc num_posns 12 x 0.040114 y 0.953411 z 0.629971 occ O =(1 - 0.5 oh) / 3; : 1 min =0; max =0.25; beq 1 __ Topas 4.2 run failed... Error: prm command in unrecognised !!! Any suggestion ? P.S. This keyword is unrecognised too in all tutorials inp file examples !!! Thanks for help Habib Prof. Habib Boughzala. *L*aboratoire de *M*atériaux et *C*ristallochimie. *A*ssociation *T*unisienne de *C*ristallographie I.P.E.I.N. Mrezga, 8000. Nabeul. Tunisie. - -- Bruker AXS GmbH, Karlsruhe HRB 107524 Amtsgericht Mannheim, Umsatzsteuer-Ident.Nr. DE812037551, Geschäftsführer - Dr. Frank Burgäzy, Bernard Kolodziej, Stephan Franz Westermann
RE: Réf. : RE: Topas prm keyword
Hello! I was looking into this for my Mullite solid solutions. I defined the variable and wrote it to text file at the end of the refinement. You can use user defined parameters by putting them in more.inp in the TOPAS directory. One does need to take care as this 'more.inp' is included in every GUI refinement, I did this a while ago, but as I recall the script is only opened when TOPAS is first loaded so if you need to make a change to more.inp you need to restart TOPAS. In the end I decided to stop fiddling and just ended up using TOPAS in launch and batch modes. Warm Regards, Ross -Original Message- From: Frank Girgsdies [mailto:girgs...@fhi-berlin.mpg.de] Sent: Friday, 12 March 2010 5:15 PM To: Habib Boughzala; Rietveld_l@ill.fr Subject: Re: Réf. : RE: Topas prm keyword In the GUI mode, you simply initialize a parameter by entering its name in into the grid on the codes tab, without the = sign! This is equivalent to changing the line of code you've sent from Site OH num_posns 4 x 0 y 0 z 0.315309 occ O =oh; : 0.5 min =0; max =0.5; beq 1 to Site OH num_posns 4 x 0 y 0 z 0.315309 occ O oh; : 0.5 min =0; max =0.5; beq 1 i.e. delete the = sign before the oh. Thus, I think there is no need to use the prm command (or the launch mode) in your case. However, there may be cases where it could be convenient to declare a parameter separately. For example, I have a solid solution series where all lattice parameters are a known function of the stoichiometry parameter X. If I now want to do some restrictive fitting (instead of four independent monoclinic lattice parameters I would like to refine just X), then I can use the following workaround to emulate something like the prm command in the GUI: I simply add an additional dummy site to my structure phase. Dummy site means that I may chose the name of the site and the element freely, but set the occupancy to zero. Now, I can use the x, y and z coordinates and the Beq as containers for my parameters, because with zero occupancy, the dummy atom will not contribute to the calculated intensities! I enter the starting values for my parameter(s) in the Values tab of the grid and the parameter name(s) in the Codes tab. If a parameter is not to be refined, a ! needs to precede the parameter name. Maybe this little workaround is useful to some of you. I should add that this trick works in Topas version 3, I'm not sure if it does with other versions... Best wishes, Frank Habib Boughzala wrote: So, How to initialize a variable ? Cheers /---Message original---/ /*De :*/ Kern, Arnt mailto:arnt.k...@bruker-axs.de /*Date :*/ 12/03/2010 09:05:03 /*A :*/ 'ian.mad...@csiro.au' mailto:ian.mad...@csiro.au; habib.boughz...@ipein.rnu.tn mailto:habib.boughz...@ipein.rnu.tn; rietveld_l@ill.fr mailto:rietveld_l@ill.fr /*Sujet :*/ RE: Topas prm keyword The keyword prm is exclusive to so-called Launch Mode operation, please see also the Technical Reference manual. Cheers, Arnt *From:* ian.mad...@csiro.au [mailto:ian.mad...@csiro.au] *Sent:* Freitag, 12. März 2010 08:53 *To:* habib.boughz...@ipein.rnu.tn; rietveld_l@ill.fr *Subject:* RE: Topas prm keyword Try prm not Prm (ie with all lower case letters) /Cheers/ / / /ooo0ooo/ / Ian Madsen/ / Team Leader - Diffraction Science/ / CSIRO Process Science and Engineering/ / Box 312, Clayton South 3169/ / Victoria, AUSTRALIA/ / Phone +61 3 9545 8785 direct/ / +61 3 9545 8500 switch/ / +61 (0) 417 554 935 mobile/ / FAX+61 3 9562 8919/ / Email //_ian.mad...@csiro.au_/ mailto:ian.mad...@csiro.au/ / /ooo0ooo/ *From:* Habib Boughzala [mailto:habib.boughz...@ipein.rnu.tn] *Sent:* Friday, 12 March 2010 6:45 PM *To:* rietveld_l@ill.fr *Subject:* Topas prm keyword Hi, My mail is intended to Topas users, especially to Dr. Alan Coelho I am trying to determine the carbonate / hydroxide ratio in some compounds. This is a part of 'str' block In the input file (*.inp) __ Str Prm oh 0.5 Site OH num_posns 4 x 0 y 0 z 0.315309 occ O =oh; : 0.5 min =0; max =0.5; beq 1 Site C num_posns 2 x 0 y 0 z 0 occ C =1 - 0.5 oh; : 1 min =0; max =0.5; beq 1 Site Oc num_posns 12 x 0.040114 y 0.953411 z 0.629971 occ O =(1 - 0.5 oh) / 3; : 1 min =0; max =0.25; beq 1 __ Topas 4.2 run failed... Error: prm command in unrecognised !!! Any suggestion ? P.S. This keyword is unrecognised too in all
[no subject]
Dear Rietveld community; I would like to fit SAXS data in order to extract grain-size distribution, pore size distribution, etc. I would like to hear your oppinion regarding the software suitability for the refinement of SAXS data under the Windows 7 platform? Regards, Igor Dr. Igor Djerdj National Institute of Chemistry Ljubljana, Slovenia
RE:
Igor, FIT2D has worked well on the other Windows platforms. I have not had a chance to try it myself on Windows 7, but it may be worth downloading to try. It is free of charge and easy to use. Craig Dr. Craig Kennedy Head of Science, Technical Conservation Group Historic Scotland, 7 South Gyle Crescent, Edinburgh, EH12 9EB Tel: 0131 314 0753 -Original Message- From: Djerdj Igor [mailto:igor.dje...@mat.ethz.ch] Sent: 12 March 2010 12:33 To: Rietveld_l@ill.fr Subject: Dear Rietveld community; I would like to fit SAXS data in order to extract grain-size distribution, pore size distribution, etc. I would like to hear your oppinion regarding the software suitability for the refinement of SAXS data under the Windows 7 platform? Regards, Igor Dr. Igor Djerdj National Institute of Chemistry Ljubljana, Slovenia *** This email has been received from an external party and has been swept for the presence of computer viruses. *** This e-mail (and any files or other attachments transmitted with it) is intended solely for the attention of the addressee(s). Unauthorised use, disclosure, storage, copying or distribution of any part of this e-mail is not permitted. If you are not the intended recipient please destroy the email, remove any copies from your system and inform the sender immediately by return. Communications with the Scottish Government may be monitored or recorded in order to secure the effective operation of the system and for other lawful purposes. The views or opinions contained within this e-mail may not necessarily reflect those of the Scottish Government. The original of this email was scanned for viruses by the Government Secure Intranet virus scanning service supplied by CableWireless in partnership with MessageLabs. (CCTM Certificate Number 2009/09/0052.) On leaving the GSi this email was certified virus free. Communications via the GSi may be automatically logged, monitored and/or recorded for legal purposes.
Re: EPM
Hello! I can help in Your chemical data explanation, of course if I manage to (-: Best regards, Luke Kruszewski
Did anybody ever use the Terra's Field Portable XRD
Gentlemen: Did anybody ever use the Terra's Field Portable XRD? would like to have some comment/ Thanks Jilin __ Make your browsing faster, safer, and easier with the new Internet Explorer® 8. Optimized for Yahoo! Get it Now for Free! at http://downloads.yahoo.com/ca/internetexplorer/
Re: *.cif files for RMnO3 (R= Sm,Eu,Gd,Dy,Ho,Yb)
Dear Dr. Putz, Thank you very much for the information.I tried the Demo version and it is wonderful.However it does not show the *.cif files I need. Is there any way I can purchase only the individual RMnO3 *.cif files instead of paying for the full price for all the * .cif files as I want only the RMnO3 ones. Best regards Shishir Ray On Fri, Mar 12, 2010 at 1:22 AM, Holger Putz (Crystal Impact) p...@crystalimpact.com wrote: Dear Shishir Ray, in the current release of Pearson's Crystal Data ( http://www.crystalimpact.com/pcd), there are 29 entries that match your criteria, describing seven different orthorhombic phases. 10 entries originate from papers that were published in 2005 or later. Best regards Holger Putz Am 11.03.2010 um 21:09 schrieb sisir ray: Dear Rietveld community, I am looking for the latest *.cif files for RMnO3 (R = Sm,Eu,Gd,Dy,Ho,Yb) compounds in orthorhombic and hexagonal phases .Can any body suggest where I can find them. I really appreciate the help. Thank you Best Shishir Ray Graduate student University of Wisconsin Milwaukee *** Dr. Holger Putz Crystal Impact Dr. K. Brandenburg Dr. H. Putz GbR Rathausgasse 30 53111 Bonn Germany Tel . : +49-228-9813643 Fax : +49-228-9813644 E-mail: p...@crystalimpact.com Web : http://www.crystalimpact.com ***
RE: Did anybody ever use the Terra's Field Portable XRD
I am about to evaluate it for a project. Can send you an update in a couple of weeks. From: ji zhang [jilin_zhang_hous...@yahoo.ca] Sent: Friday, March 12, 2010 12:41 PM To: Rietveld_l@ill.fr Subject: Did anybody ever use the Terra's Field Portable XRD Gentlemen: Did anybody ever use the Terra's Field Portable XRD? would like to have some comment/ Thanks Jilin __ Make your browsing faster, safer, and easier with the new Internet Explorer® 8. Optimized for Yahoo! Get it Now for Free! at http://downloads.yahoo.com/ca/internetexplorer/
GSAS/EXPGUI use on Mac and Linux
I am interested in knowing how many people on this list are using GSAS (with or without EXPGUI) on PowerPC Macs (G4 G5 processors). If you want this hardware to be supported in future releases, please let me know (offline please!). I am also interested in hearing from people who use GSAS EXPGUI on distributions of Linux other than Redhat and/or use desktop managers other than Gnome. I'd like to know what is getting the most use and may want to get some input from you on making Linux distributions as general as possible. Brian Brian H. Toby, Ph.D.office: 630-252-5488 Senior Physicist/Section Head for Scientific Software Advanced Photon Source 9700 S. Cass Ave, Bldg. 401/B4192work cell: 630-327-8426 Argonne National Laboratory Argonne, IL 60439-4856 e-mail: brian dot toby at anl dot gov We will restore science to its rightful place, and wield technology's wonders... We will harness the sun and the winds and the soil to fuel our cars and run our factories... All this we can do. All this we will do.
