Quenstion on the concentration of atoms in rndstr.in

goldxingxing · June 30, 2025, 12:28pm

Hello everyone, I’m a new user of ATAT and I’m trying to construct a twin boundary model of CrCoNi HEA by using ATAT. My rndstr.in file is shown as follows, which contains 180 atoms (the supercell in sqscell.out is just 111). When I set the concentration of Cr, Co Ni as 0.5, 0.25 and 0.25, the code works well; However, when I change the concentration of Cr Co and Ni to 0.333333333333333 (15 digits), the code doesn’t work and report error as: “Impossible to match point correlations due to incompatible supercell size.” I’m wondering what happened since 1/3*180 should be an integer. Could anyone help me to figure out where the problem is? Thanks a lot! (BTW, I also tried Cr=0.333333334, Co=Ni=0.333333333 to ensure the sum of the concentration/probabilities to be 1, but it still not works)

21.55550974 36.58091306 2.48901587 90 90 90
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
0.00000000 0.00000000 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.13333333 0.38888889 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.06666667 0.44444445 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.16666667 0.44444445 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.03333333 0.38888889 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.10000000 0.00000000 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.20000000 0.00000000 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.33333333 0.38888889 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.26666667 0.44444445 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.36666667 0.44444445 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.23333333 0.38888889 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.30000000 0.00000000 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.40000000 0.00000000 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.53333333 0.38888889 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.46666667 0.44444445 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.56666667 0.44444445 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.43333333 0.38888889 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.50000000 0.00000000 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.60000000 0.00000000 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.73333333 0.38888889 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.66666667 0.44444445 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.76666667 0.44444445 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.63333333 0.38888889 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.70000000 0.00000000 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.80000000 0.00000000 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.93333333 0.38888889 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.86666667 0.44444445 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.96666667 0.44444445 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.83333333 0.38888889 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.90000000 0.00000000 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.00000000 0.33333334 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.13333333 0.22222222 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.06666667 0.27777778 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.16666667 0.27777778 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.03333333 0.22222222 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.10000000 0.33333334 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.20000000 0.33333334 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.33333333 0.22222222 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.26666667 0.27777778 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.36666667 0.27777778 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.23333333 0.22222222 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.30000000 0.33333334 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.40000000 0.33333334 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.53333333 0.22222222 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.46666667 0.27777778 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.56666667 0.27777778 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.43333333 0.22222222 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.50000000 0.33333334 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.60000000 0.33333334 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.73333333 0.22222222 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.66666667 0.27777778 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.76666667 0.27777778 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.63333333 0.22222222 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.70000000 0.33333334 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.80000000 0.33333334 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.93333333 0.22222222 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.86666667 0.27777778 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.96666667 0.27777778 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.83333333 0.22222222 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.90000000 0.33333334 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.00000000 0.16666666 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.13333333 0.05555555 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.06666667 0.11111111 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.16666667 0.11111111 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.03333333 0.05555555 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.10000000 0.16666666 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.20000000 0.16666666 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.33333333 0.05555555 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.26666667 0.11111111 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.36666667 0.11111111 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.23333333 0.05555555 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.30000000 0.16666666 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.40000000 0.16666666 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.53333333 0.05555555 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.46666667 0.11111111 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.56666667 0.11111111 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.43333333 0.05555555 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.50000000 0.16666666 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.60000000 0.16666666 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.73333333 0.05555555 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.66666667 0.11111111 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.76666667 0.11111111 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.63333333 0.05555555 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.70000000 0.16666666 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.80000000 0.16666666 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.93333333 0.05555555 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.86666667 0.11111111 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.96666667 0.11111111 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.83333333 0.05555555 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.90000000 0.16666666 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.00000000 0.50000000 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.13333333 0.61111111 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.06666667 0.55555555 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.16666667 0.55555555 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.03333333 0.61111111 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.10000000 0.50000000 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.20000000 0.50000000 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.33333333 0.61111111 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.26666667 0.55555555 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.36666667 0.55555555 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.23333333 0.61111111 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.30000000 0.50000000 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.40000000 0.50000000 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.53333333 0.61111111 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.46666667 0.55555555 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.56666667 0.55555555 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.43333333 0.61111111 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.50000000 0.50000000 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.60000000 0.50000000 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.73333333 0.61111111 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.66666667 0.55555555 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.76666667 0.55555555 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.63333333 0.61111111 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.70000000 0.50000000 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.80000000 0.50000000 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.93333333 0.61111111 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.86666667 0.55555555 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.96666667 0.55555555 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.83333333 0.61111111 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.90000000 0.50000000 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.00000000 0.66666666 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.13333333 0.77777778 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.06666667 0.72222222 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.16666667 0.72222222 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.03333333 0.77777778 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.10000000 0.66666666 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.20000000 0.66666666 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.33333333 0.77777778 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.26666667 0.72222222 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.36666667 0.72222222 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.23333333 0.77777778 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.30000000 0.66666666 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.40000000 0.66666666 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.53333333 0.77777778 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.46666667 0.72222222 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.56666667 0.72222222 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.43333333 0.77777778 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.50000000 0.66666666 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.60000000 0.66666666 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.73333333 0.77777778 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.66666667 0.72222222 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.76666667 0.72222222 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.63333333 0.77777778 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.70000000 0.66666666 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.80000000 0.66666666 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.93333333 0.77777778 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.86666667 0.72222222 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.96666667 0.72222222 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.83333333 0.77777778 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.90000000 0.66666666 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.00000000 0.83333334 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.13333333 0.94444445 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.06666667 0.88888889 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.16666667 0.88888889 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.03333333 0.94444445 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.10000000 0.83333334 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.20000000 0.83333334 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.33333333 0.94444445 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.26666667 0.88888889 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.36666667 0.88888889 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.23333333 0.94444445 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.30000000 0.83333334 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.40000000 0.83333334 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.53333333 0.94444445 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.46666667 0.88888889 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.56666667 0.88888889 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.43333333 0.94444445 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.50000000 0.83333334 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.60000000 0.83333334 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.73333333 0.94444445 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.66666667 0.88888889 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.76666667 0.88888889 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.63333333 0.94444445 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.70000000 0.83333334 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.80000000 0.83333334 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.93333333 0.94444445 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.86666667 0.88888889 0.00000000 Cr=0.5 Co=0.25 Ni=0.25
0.96666667 0.88888889 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.83333333 0.94444445 0.50000000 Cr=0.5 Co=0.25 Ni=0.25
0.90000000 0.83333334 0.50000000 Cr=0.5 Co=0.25 Ni=0.25

bracerino · July 2, 2025, 5:50pm

Hello,
could you please try to create the rndstr.in file using the interface here https://atat-sqs.streamlit.app/ and see if it will be helpful? You will need to first prepare the initial structure in POSCAR, CIF, or extended XYZ format to upload it there.
If it will not help, I will be glad for the feedback, thank you.