Hi ATAT users,
I am trying SQS to build an alloy compound that is Li4Mo1O5 and has 10 atoms in its smallest supercell,i.e., primitive cell.
I have four interchangeable sites between Li and Ag as you can see from the rndstr.in file below. I could successfully generate the clusters.out file using the following command:
corrdump -l=rndstr.in -noe -nop -clus -2=6.0 -3=6.0
The problem is when I used the command "mcsqs -n=20", I got the following message
Impossible to match point correlations due to incompatible supercell size.
I assume, 20 should satisfy the general rule that composition ratio times the total number of atoms = integer, i.e.:
0.75x20 = 15 and 0.25x20 = 5.
Therefore, this should not be a problem. However, unless I increase the number of atoms in my supercell to 40, I will get the same error. I mean, I get the same error even for the -n 30 case.
This is somehow strange because both 20 and 30 satisfy the requirement, then why I am getting this error?
Here is my rndstr.in file:
4.2757319400 0.0000000000 0.0000000000
-2.1361339865 4.6652067104 0.0000000000
-2.1372943438 -0.0035571530 4.6661983844
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
0.8131070000 0.4120270000 0.2164800000 Li=0.25,Ag=0.75
0.5976290000 0.7867680000 0.4092130000 Li=0.25,Ag=0.75
0.3984640000 0.2110110000 0.5868300000 Li=0.25,Ag=0.75
0.1883590000 0.5892170000 0.7903630000 Li=0.25,Ag=0.75
0.9504540000 0.0015830000 0.9987240000 Mo
0.2885690000 0.3636240000 0.1858930000 O
0.1023680000 0.8161600000 0.3605530000 O
0.9267730000 0.1883120000 0.6375500000 O
0.7409660000 0.6405500000 0.8131770000 O
0.5192230000 0.0017430000 0.9989500000 O
Any help will be appreciated.