I put in the *.inp

! Type of Fourier synthesis

Fourier Fobs mem namefile.mem

and appaer the error:

=> Message Error: File with Maximum Entropy Density doesn't exist!

CCSL is the Cambridge Crystallography Subroutine Library. As far as I know (but I now next to nothing, as I have never used these myself) there is a specific format for maximum-entropy data used in CCSL and also referred by this name. The FOURIER software can read this format to create a maximum-entropy map. However, the FULLPROF software itself cannot do maximum-entropy fits and thus cannot provide these .mem files. I am not aware of any tool in the Fullprof suite for this. There are, however, a number of programs to do maximum-entropy fits to powder diffraction data in the CCP14 suite:

http://programming.ccp14.ac.uk/solution/rietveld_software/index.html

You can use Fullprof to extract structure factors, which you need to correct for anomalous scattering (X-ray diffraction), and then you can use another program to calculate MEM electron density distribution. I can suggest BayMEM as the best program (my experience), it works only with X-ray diffraction data. Than you can use numerous programs for visualisation of electron density map calculated by MEM (you need only to change the format of electron density file for different programs).

Hi Daniel,

I made a mistake when I read, I thought that fullprof that would generate the *.mem file, but it's another software...I found the CCSL to do the download [1], but my lack of experience on Linux I could not install. But I'll keep trying do the installation and find the mistake I made.

In the site that you post, I already knew the RIETAN, but the another one no.. And I wanna use the Fullprof to do this calculation or at least generate the file to calculate, because it's more easy for me to using this program than RIETAN.

Hi Oxana,

I didn't know about this BayMEM program...I'll try to use!! Thanks for the tip!

Reference:

[1] https://www.ill.eu/sites/ccsl/html/ccsldoc.html

Hey friends its very easy to perform MEM analysis using fullprof. Let me show you the steps for doing this.

First very important thing is the data file (*.inp) which Gfourier understands must be prepared during retvield analysis in fullproff (Retvield analysis which we generally performs through ED PCR).

Follow bellow mentioned STEP-1 and STEP-2 to generate *.inp file for gfourier

Step 1. Perform Retvield analysis in ED PCR as we do normally obtain optimum values of fitting factors.

Step 2.Now open *.PCR file of same analysis in ED PCR. Click on OUTPUT button in ED PCR editor. Now click on Pattern Output Information and then Structure Factor Files. Check the box in front of GFOURIER (.INP, .FOU). Now press ok then Run foolproof program.

Refer figure 1 to perform step 1 and step 2.

Open the folder where .PCR file of your analysis is present. You can see 2 files having extension *.inp and *.bin which are necessary for Mem analysis in Gfourier.

Open GFOURIER program through FULLPROF package and press FILE>OPEN.

Now open the folder where your .inp file is present (Which we generated in step 2) and open the file.

Press Calculations>Fourier program and generate the electron density map.

woooow thats all.

send me email on [email protected] if you have any query.

• Dear Prakash after generating electron density maps there will be two values obtained one is surface density and other is density both positive and negative, can you please tell me what is the significance of positive and negative charge density and the units of respective charge densities.
• Regards,
• Apurva

Thanks Leonardo, but I am not able to run Dysnomia. Can you help me ?

Leonardo, it is not working, it displays " the file type is not supported".

Dear Leonardo Ayala

Please guide me step by step on how to create a .mem file & .prf file and How to calculate the MEM.

• Downloaded from: http://jp-minerals.org/dysnomia/en/ and save inside Fullprof folder. Go to the setting and add the Dysnomia.exe.
• Set Fou=+/-6, FullProf will generate two files: The first file is "codefile_dys.mem" containing: h k l A=Fob(Real) B=Fob(Im) Sigma and the appropriate information needed by Dysnomia.
• The second file is called: "codefile_dys.prf" and corresponds to the "preference" file used by Dysnomia when the user does not want to respond to the questions raised by Dysnomia in a console.

What was mentioned before is not MEM calculation but a common Fourier Map.