{"id":27942148,"url":"https://github.com/pranabdas/fullprof","last_synced_at":"2026-01-23T20:07:12.804Z","repository":{"id":116039953,"uuid":"225886701","full_name":"pranabdas/fullprof","owner":"pranabdas","description":"Powder X-ray diffraction Rietveld refinement using FullProf.","archived":false,"fork":false,"pushed_at":"2022-03-20T05:40:39.000Z","size":2742,"stargazers_count":7,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-05-07T11:34:19.556Z","etag":null,"topics":["fullprof","powder-diffraction"],"latest_commit_sha":null,"homepage":"https://pranabdas.github.io/research/fullprof/","language":"HTML","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/pranabdas.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2019-12-04T14:31:07.000Z","updated_at":"2024-11-22T16:20:03.000Z","dependencies_parsed_at":null,"dependency_job_id":"c4157f44-296e-454c-9f1c-fc446983cbf3","html_url":"https://github.com/pranabdas/fullprof","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/pranabdas/fullprof","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pranabdas%2Ffullprof","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pranabdas%2Ffullprof/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pranabdas%2Ffullprof/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pranabdas%2Ffullprof/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/pranabdas","download_url":"https://codeload.github.com/pranabdas/fullprof/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pranabdas%2Ffullprof/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28699372,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-23T17:25:48.045Z","status":"ssl_error","status_checked_at":"2026-01-23T17:25:47.153Z","response_time":59,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["fullprof","powder-diffraction"],"created_at":"2025-05-07T11:26:35.994Z","updated_at":"2026-01-23T20:07:12.789Z","avatar_url":"https://github.com/pranabdas.png","language":"HTML","funding_links":[],"categories":[],"sub_categories":[],"readme":"## Rietveld refinement of powder X-ray diffraction pattern using FullProf\n\nStep by step guide to getting started with powder x-ray diffraction peak fitting\nusing FullProf.\n\n#### Installation\n\nPlease download the FullProf software [here](\nhttp://www.ill.eu/sites/fullprof/php/downloads.html) and\nfollow the instructions to install in your computer. I am using a Windows\nmachine for this tutorial. The sample data used in this tutorial is available\n[here](http://dx.doi.org/10.17632/x6ph2nkrmm).\n\n\n#### Creating PCR File\n\n1. First of all, it is recommended that you always create a new (separate)\ndirectory for the FullProf analysis of each of your samples. Like for example,\nnow I want to do the analysis of CeMg3, so I will create `D:\\FullProf\\CeMg3`\n\n2. Copy the powder XRD data file to the folder created (i.e., to\n`D:\\FullProf\\CeMg3`). Generally, this XRD data file is an ASCII file with the\nextension `.x_y` or `.ASC`, containing data in two column format, it will be\nbetter to change the file extension to `.dat`.\n\n3. Now run the fullProf Program, then the FullProf toolbar will appear.\n\n4. Click the **WinPlotr** icon to run **WinPlotr**.\n\n![screenshot-01](./assets/img-01.png)\n\n5. Then a window like shown bellow will appear:\n\n![screenshot-02](./assets/img-02.png)\n\n6. Then go to **File \u003e\u003e Open Pattern** File and select the first option **X,Y\ndata + INSTRM=10** and Click **OK**\n\n![screenshot-03](./assets/img-03.png)\n\n7. Now a browser window will pop-up and you have to browse the data file (Here\nin our case it is `CeMg3.dat`)\n\n8. A plot window will appear\n\n![screenshot-04](./assets/img-04.png)\n\n9. Go to **Points Selection \u003e\u003e Automatic Peak Search**. Then following window\nwill appear, select **Search Cu Ka1/Ka2 doublets** and leave the remaining\nparameters as defaults for the first time and Click OK.\n\n![screenshot-05](./assets/img-05.png)\n\n10. Now it will show, how many peak it has found, if the peak number is large or\nsmall, you can play with various parameters, especially Iterations num. **Note:\nthe maximum number of peak must be bellow 20**.\n\n11. Once you have got the right no. of peaks (say, 12 or 14), you can go ahead.\n\n12. Now, you have to save this, for this, go to\n**Points Selection \u003e\u003e Save as… \u003e\u003e Save Points for DICVOL06**. A pop-up window\nwill appear, put a title, select the **Tested Crystal Symmetry** (If it's known,\nlike in our case of CeMg3 it's Cubic. And click OK.\n\n![screenshot-06](./assets/img-06.png)\n\n13. A pop-up window will appear saying **CeMg3.dic file has been created**,\nclick ok, Next pop-up will say **Edit DICVOL06 input file edit?** Click **NO**.\nFinally, click **RUN** in the next pop-up window while asking **Run DICVOL06?**\nIf you get a solution, click **OK**.\n\n![screenshot-07](./assets/img-07.png)\n\n14. Sometimes, it may happen that you end up with no solution, then go back step\n12 and put the maximum number of impurity peak =1 (increase it step by step if\nyou don't get no solution again)\n\n15. After clicking **OK**, in the step 13, a pop-up window will say **Normal end\nof DICVOL6?** Click **Kenavo!**\n\n16. Now the required PCR file has been created in our directory.\n\n#### Editing the PCR File\nHere we will use FullProf PCR Editor (Graphical User Interface) to edit the PCR\nfile.\n\n1. Click the ED PCR button in the FullProf Suite Toolbar:\n\n![screenshot-08](./assets/img-08.png)\n\n2. Following window will appear:\n\n![screenshot-09](./assets/img-09.png)\n\n3. Now, go to **File \u003e\u003e Open…**, a browser window will appear, browse the PCR\nfile which we have created earlier.\n\n4. Click in the **General** TAB, give a title (say, CeMg3) and click **OK**.\n\n![screenshot-10](./assets/img-10.png)\n\n5. Then go to **Patterns** TAB in the Editor of the PCR File, following window\nwill appear:\n\n![screenshot-11](./assets/img-11.png)\n\n6. Click the Data file/Peak shape button:\n\n![screenshot-12](./assets/img-12.png)\n\n7. Another pop-up window will appear, in the **Data File/Format** TAB browse the\ndata file, in our case `D:\\FullProf\\CeMg3\\CeMg3.dat`\n\n8. Next, go to Refinement/Simulation TAB, put λ2=1.5444 and (I_2/I_1)=0.5\n(specific to my case)\n\n![screenshot-13](./assets/img-13.png)\n\n9. Click OK in the Profile Data Information Pattern window.\n\n10. Now click in the **Background Type** button in the **Pattern Information**\nwindow, following window will appear, select **6-Coefficients polynomial\nfunction** and click **OK**.\n\n![screenshot-14](./assets/img-14.png)\n\n11. Now, click in the Excluded regions button and enter excluded regions in the\npop-up window, in our case, 0 - 10 and 80 - 180 are the excluded regions.\n\n![screenshot-15](./assets/img-15.png)\n\n12. Click **OK** in the **Exclude Regions** window and in the **Patter\nInformation** window.\n\n13. Next, come to the **Phases** button in the **Editor of PCR Files** and click\n**Symmetry** button in the pop-up\n\n![screenshot-16](./assets/img-16.png)\n\n14. Enter the **SpaceGroup** information, in our case it is F m -3 m .\nClick OK \u003e\u003e OK\n\n15. Now go to  **Refinement** Button \u003e\u003e **Instrumental** button in the\n**Refinement Information window**.\n\n![screenshot-17](./assets/img-17.png)\n\n16. Select the **Zero** Check box and click OK. First, we are going to refine\nonly the zero point of the detector.\n\n![screenshot-18](./assets/img-18.png)\n\n17. Click OK \u003e\u003e OK and come to the Editor of PCR Files window, go to File \u003e\u003e\nSave. Now you can exit the Editor window.\n\n#### Refinement\n\nHere we will learn how to do the basic refinements\n\n1. Run the **Winplotr** by clicking the **WinPlotr** button in the FullProf\nSuite toolbar.\n\n![screenshot-19](./assets/img-19.png)\n\n2. Click the Pcr button to browse and open the pcr in a notepad.\n\n![screenshot-20](./assets/img-20.png)\n\n3. Now, the pcr file will open in NotePad, put Aut =1 (Doing so, you don't need\nto put the index of refine parameter manually).\n\n![screenshot-21](./assets/img-21.png)\n\n4. Save and Close the NotePad.\n\n5. Click the **FP** button in the **WinPlotr** toolbar, it will ask for the pcr\nfile and the data file, browse those files.\n\n6. Then it will show the fitted pattern as well as the experimental pattern. It\nwill also show the value of Chi2, recall that for the first time we are only\nvarying the zero error of the instrument.\n\n![screenshot-22](./assets/img-22.png)\n\n7. Go back to the Pcr button and open the pcr file in NotePad to edit it. This\ntime we will refine the background parameters one by one. For this change the\nvalue of 1st background parameter to 1 instead of 0.\n\n![screenshot-23](./assets/img-23.png)\n\n8. Save and Close the NotePad and run the FP again, like this we can refine all\nthe background parameters, generally one can maintain this order for best\nresults:\n**Zero Point of the Detector \u003e\u003e Background Parameters \u003e\u003e Lattice Constants \u003e\u003e\nAtomic Positions \u003e\u003e Debye-Waller factor \u003e\u003e Peak Shape \u003e\u003e Asymmetry Parameters**.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpranabdas%2Ffullprof","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpranabdas%2Ffullprof","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpranabdas%2Ffullprof/lists"}