Dear colleagues,
I am a new user of the ATAT code, in particular the ‘mcsqs’. Please i need your help. I was trying to build a SQS structure of Ag2-Cu2O with stoichiometry (Cu_1-x|Ag_x|)2_O.
I was starting with 48 atom supercell Cu32|O16 with lattice parameter = 8.64 A. With x = 1, I should have Ag concentration of 0.03125 and Cu 0.96875, i.e. Cu31|Ag1|O16. I ran the corrdump with:
corrdump -l=cu-ag-o.inp -ro -noe -nop -clus -2=2 -3=2, and got the "clusters.out" However, when i ran the mcsqs as follows:
mcsqs -n = 48.
I didn’t get any output except: "rndstrgrp.out", "mcsqs.log" and "sqscell.out". I DID NOT obtain the other outputs such as:
‘sqscell.out’ and ‘rndstrgrp.out’. However when I checked the error log (not mcsqs.log), i saw the following error messages:
"…
Impossible to match point correlations due to incompatible supercell size.
Impossible to match point correlations due to incompatible supercell size.
.
.
.
…"
I present my input file, below.
Thank you.
Abdulrafiu Raji,
UNISA, South Africa.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
8.64 8.64 8.64 90 90 90
1 0 0
0 1 0
0 0 1
1.0800000000 1.0800000000 3.2400000000 Cu=0.96875, Ag=0.03125
3.2400000000 1.0800000000 1.0800000000 Cu=0.96875, Ag=0.03125
1.0800000000 3.2400000000 1.0800000000 Cu=0.96875, Ag=0.03125
3.2400000000 3.2400000000 3.2400000000 Cu=0.96875, Ag=0.03125
0.0000000000 0.0000000000 0.0000000000 O
2.1600000000 2.1600000000 2.1600000000 O
1.0800000000 1.0800000000 7.5600000000 Cu=0.96875, Ag=0.03125
3.2400000000 1.0800000000 5.4000000000 Cu=0.96875, Ag=0.03125
1.0800000000 3.2400000000 5.4000000000 Cu=0.96875, Ag=0.03125
3.2400000000 3.2400000000 7.5600000000 Cu=0.96875, Ag=0.03125
0.0000000000 0.0000000000 4.3200000000 O
2.1600000000 2.1600000000 6.4800000000 O
1.0800000000 5.4000000000 3.2400000000 Cu=0.96875, Ag=0.03125
3.2400000000 5.4000000000 1.0800000000 Cu=0.96875, Ag=0.03125
1.0800000000 7.5600000000 1.0800000000 Cu=0.96875, Ag=0.03125
3.2400000000 7.5600000000 3.2400000000 Cu=0.96875, Ag=0.03125
0.0000000000 4.3200000000 0.0000000000 O
2.1600000000 6.4800000000 2.1600000000 O
1.0800000000 5.4000000000 7.5600000000 Cu=0.96875, Ag=0.03125
3.2400000000 5.4000000000 5.4000000000 Cu=0.96875, Ag=0.03125
1.0800000000 7.5600000000 5.4000000000 Cu=0.96875, Ag=0.03125
3.2400000000 7.5600000000 7.5600000000 Cu=0.96875, Ag=0.03125
0.0000000000 4.3200000000 4.3200000000 O
2.1600000000 6.4800000000 6.4800000000 O
5.4000000000 1.0800000000 3.2400000000 Cu=0.96875, Ag=0.03125
7.5600000000 1.0800000000 1.0800000000 Cu=0.96875, Ag=0.03125
5.4000000000 3.2400000000 1.0800000000 Cu=0.96875, Ag=0.03125
7.5600000000 3.2400000000 3.2400000000 Cu=0.96875, Ag=0.03125
4.3200000000 0.0000000000 0.0000000000 O
6.4800000000 2.1600000000 2.1600000000 O
5.4000000000 1.0800000000 7.5600000000 Cu=0.96875, Ag=0.03125
7.5600000000 1.0800000000 5.4000000000 Cu=0.96875, Ag=0.03125
5.4000000000 3.2400000000 5.4000000000 Cu=0.96875, Ag=0.03125
7.5600000000 3.2400000000 7.5600000000 Cu=0.96875, Ag=0.03125
4.3200000000 0.0000000000 4.3200000000 O
6.4800000000 2.1600000000 6.4800000000 O
5.4000000000 5.4000000000 3.2400000000 Cu=0.96875, Ag=0.03125
7.5600000000 5.4000000000 1.0800000000 Cu=0.96875, Ag=0.03125
5.4000000000 7.5600000000 1.0800000000 Cu=0.96875, Ag=0.03125
7.5600000000 7.5600000000 3.2400000000 Cu=0.96875, Ag=0.03125
4.3200000000 4.3200000000 0.0000000000 O
6.4800000000 6.4800000000 2.1600000000 O
5.4000000000 5.4000000000 7.5600000000 Cu=0.96875, Ag=0.03125
7.5600000000 5.4000000000 5.4000000000 Cu=0.96875, Ag=0.03125
5.4000000000 7.5600000000 5.4000000000 Cu=0.96875, Ag=0.03125
7.5600000000 7.5600000000 7.5600000000 Cu=0.96875, Ag=0.03125
4.3200000000 4.3200000000 4.3200000000 O
6.4800000000 6.4800000000 6.4800000000 O