When am using the fullprof suite software it's asking the PCR files but I have XRD data in? Dat, XRDML and raw file format. How can I convert to PCR file, please help me regarding this problem?
You need to create the PCR file using the PCR editor within the FullProf suite (EDPCR).
The *.dat file will only contain your X-ray diffraction data, where you have to use it inside the PCR file, you will never find anything that convert a dat file to a PCR file.
More information about the PCR file (Lines and format) are provided within the FullProf manual.
In FullProf folder there is a example folder containing .pcr files. Choose any one and edit according to your experiment like wavelength, unit cell parameters, number of atoms, their type & positions etc.
In order to choose a suitable file relevant to a experimental condition (XRD or neutron or TOF) read page 16-17 of manual containing table.
1- from fullprof suite UI, choose EDPCR and then press on the "new" button (the white paper on the up left corner)
2- the first button "General" press it and type your file name
3- the second button "Pattern" press it and new window will show up
4- press "add" and all the right buttons will be available
5- choose the first one "data file/peak shape"
6- from the first tab "Data file/ Format" browse your data file and choose it then choose from therein the file format you have, the default choice is the (free format) which is compatable with the *.dat* file type you have, but keep in mind it should be written inside as
first line the "2theta min" then "space" then "2 theta step size" then "2theta max"
then from the second line you would add each 2theta intensity measurement individually
==========================
as example:
15.00 0.02 80.00
1505
1570
1664
1556
. etc
7- from the next tab "Refinement: you would choose the first choice "X-ray"
8- the third tab "pattern calculation" choose your approximate pattern peaks shape
this is how to add the dat file insode the pcr. keep in your mind that the pcr file is not ready yet, you need to complete the setup of it .
Please follow the attachment that will guide you to create a pcr file.
I think following this link will help as it contains a step by step process starting from Data format upto refinement.
https://www.youtube.com/watch?v=u-pNnGIkkFk
I have uploaded a video on YouTube, it is for beginners and present one of easiest Way to do structural refinement using FullProf Suite https://www.youtube.com/watch?v=mWNpIIwEcDk
U can also use the PowderX software for creating file .dat file for FPS.
Aga Shahee! I followed all steps you mentioned in your video to use FullProf Suite but when it runs it gives intensity error in data file, though I created DAT file in same format. Please guide me.
I have taken xrd on inel xray machine and i got data as given in attached file.
the step size is not uniform in this case. please guide me about, how i can use this data to do Rietveld analysis using fullprof.
thank you
M Chaitanya Varma
Department of Physics
GITAM (Deemed to be University)
India
Hi Sadia
Did you get your problem solved? If it is solved can you please tell me how?
PCR File can be generated using FullProf and following the instructions given in the link
https://pranabdas.github.io/research/fullprof/
- Badges
- Science topic
- Similar topics
- Filing