SQS “Tutorial”.doc

SQS “Tutorial” Amy Bengtson 1 June 2007 Here are my notes on setting up SQS (with many thanks from Yueh-Lin for teaching me). Setting up the most random SQS cells can be subtle, and my notes aren’t perfect, so please make sure you double check everything here. I make special note of the files you may want to double check with Dane. For more explanations, please see the atat manual (section 6.1.8): /~avdw/atat/ /~avdw/atat/manual.pdf I am using CoFe as an example since it is an SQS structure I have set up in the past. In order to get sqs structure for 50% Fe in BCC CoFe: 1. Create a lat.in file. This is the structure from which you want to get the disorded structure. lat.in is of this format: This lat.in is for primitive BCC with one atom. If your primitive cell has more than 1 atom, then continue to list all atomic positions after 0.000000 0.000000 0.000000 Co,Fe. 2. Make conc.in. This tells ATAT what concentration you want to create. conc.in is of the same format as lat.in, only with all atomic positions listed. 2.810643 0.000000 0.000000 0.000000 2.810643 0.000000 0.000000 0.000000 2.810643 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 1.000000 0.000000 -1.000000 1.000000 1.000000 Fe -0.500000 0.500000 0.500000 Co 3. Now create the clusters by using this command: corrdump -l lat.in -2=maxradius -clus The maxradius is the length of the longest pair desired. A reasonable starting guess is: -2=3 4. Find the correlation of the clusters you created in step 3. Here, maxradius should be the same number as in 3. corrdump -noe -2=maxradius -rnd -s=conc.in tcorr.out 5. Generate the sqs structure (disorded structures) using this command: gensqs -n=Natoms sqs.out Where Natoms = the size of the cell you want to create. sqs.out will contain all of the sqs structures, there may be more than 1! The structures will be in the formation of str.out (like conc.in – some conversions will be needed to make them into POSCARs – see step *). 6. In many c