some confuses about mcsqs

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear administrator,

these days I try to use mcsqs to generate a structure of spinel.however ,there are some problem hinder me. As seen in the attachment,The positions of some atoms in the generated structure are too close to calculated by vasp.could you give some advices?thanks.

the command which I used as following:
1.corrdump -l=rnds.in -ro -noe -nop -clus -2=7 -3=5.5 -4=5.5
2.mcsqs -rc

Does the command have any problems?beg for your Instruction.

2

Sorry I don’t see an attachment. Make sure to include you ends.in file. That is where the problem is.

3

dear avdw ,
I try to attach the attachments,however when i select the attachments and click the button"add the file" the page refreshed and then the attachments disappeared ,is it any wrong when i upload attachments?

4

Hi avdw,
I copy the content of bestcorr.out,bestsqs.out and rndstr.inhere because i don’t know how to attach the attachments.is it correct?thanks for your attention.
bestcorr.out,
2 0.041689 0.000000 0.000000 0.000000
2 0.041689 0.000000 0.000000 0.000000
2 0.058958 0.000000 0.000000 0.000000
2 4.127261 -1.000000 0.000000 -1.000000
2 4.127261 0.000000 0.000000 0.000000
2 4.168950 0.000000 0.000000 0.000000
2 4.168950 0.000000 0.000000 0.000000
2 4.168950 0.000000 0.000000 0.000000
2 4.168950 0.000000 0.000000 0.000000
2 4.168950 0.000000 0.000000 0.000000
2 4.168950 0.000000 0.000000 0.000000
2 4.169158 0.000000 0.000000 0.000000
2 4.169158 1.000000 0.000000 1.000000
2 4.169158 0.000000 0.000000 0.000000
2 4.169158 -1.000000 0.000000 -1.000000
2 4.169158 -1.000000 0.000000 -1.000000
2 4.169158 0.000000 0.000000 0.000000
2 4.169158 1.000000 0.000000 1.000000
2 4.169158 0.000000 0.000000 0.000000
2 4.210639 0.000000 0.000000 0.000000
2 4.210639 -1.000000 0.000000 -1.000000
2 5.836828 0.000000 0.000000 0.000000
2 5.866381 0.000000 0.000000 0.000000
2 5.866381 0.000000 0.000000 0.000000
2 5.866381 0.000000 0.000000 0.000000
2 5.866381 0.000000 0.000000 0.000000
2 5.866381 0.000000 0.000000 0.000000
2 5.866381 0.000000 0.000000 0.000000
2 5.866381 0.000000 0.000000 0.000000
2 5.866381 0.000000 0.000000 0.000000
2 5.866529 0.000000 0.000000 0.000000
2 5.866529 0.000000 0.000000 0.000000
2 5.866529 0.000000 0.000000 0.000000
2 5.866529 0.000000 0.000000 0.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 1.000000 0.000000 1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 1.000000 0.000000 1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 1.000000 0.000000 1.000000
2 5.895786 1.000000 0.000000 1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 1.000000 0.000000 1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 1.000000 0.000000 1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 1.000000 0.000000 1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 1.000000 0.000000 1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895786 -1.000000 0.000000 -1.000000
2 5.895933 0.000000 0.000000 0.000000
2 5.895933 0.000000 0.000000 0.000000
2 5.895933 0.000000 0.000000 0.000000
2 5.895933 0.000000 0.000000 0.000000
2 5.895933 0.000000 0.000000 0.000000
2 5.895933 0.000000 0.000000 0.000000
2 5.895933 0.000000 0.000000 0.000000
2 5.895933 0.000000 0.000000 0.000000
2 5.896080 0.000000 0.000000 0.000000
2 5.896080 0.000000 0.000000 0.000000
2 5.925338 0.000000 0.000000 0.000000
2 5.925338 0.000000 0.000000 0.000000
2 5.925338 0.000000 0.000000 0.000000
2 5.925338 0.000000 0.000000 0.000000
2 5.925338 0.000000 0.000000 0.000000
2 5.925338 0.000000 0.000000 0.000000
2 5.925338 0.000000 0.000000 0.000000
2 5.925338 0.000000 0.000000 0.000000
2 5.925485 0.000000 0.000000 0.000000
2 5.925485 0.000000 0.000000 0.000000
2 5.925485 0.000000 0.000000 0.000000
2 5.925485 0.000000 0.000000 0.000000
2 5.954743 0.000000 0.000000 0.000000
3 0.058958 1.000000 0.000000 1.000000
3 4.168950 -1.000000 0.000000 -1.000000
3 4.168950 1.000000 0.000000 1.000000
3 4.168950 0.000000 0.000000 0.000000
3 4.168950 -1.000000 0.000000 -1.000000
3 4.168950 0.000000 0.000000 0.000000
3 4.168950 -1.000000 0.000000 -1.000000
3 4.168950 0.000000 0.000000 0.000000
3 4.168950 0.000000 0.000000 0.000000
3 4.168950 -1.000000 0.000000 -1.000000
3 4.168950 0.000000 0.000000 0.000000
3 4.169158 0.000000 0.000000 0.000000
3 4.169158 0.000000 0.000000 0.000000
3 4.169158 0.000000 0.000000 0.000000
3 4.169158 0.000000 0.000000 0.000000
3 4.210639 1.000000 0.000000 1.000000
3 4.210639 0.000000 0.000000 0.000000
3 4.210639 0.000000 0.000000 0.000000
3 4.210639 0.000000 0.000000 0.000000
4 4.168950 0.000000 0.000000 0.000000
4 4.168950 0.000000 0.000000 0.000000
4 4.168950 0.000000 0.000000 0.000000
4 4.168950 0.000000 0.000000 0.000000
4 4.210639 0.000000 0.000000 0.000000
4 4.210639 0.000000 0.000000 0.000000
Objective_function= 36.941042

bestsqs.out,
8.337900 0.000000 0.000000
0.000000 8.337900 0.000000
0.000000 0.000000 8.337900
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
0.625000 0.625000 0.625000 Ni
0.625000 0.125000 0.125000 Fe
0.125000 0.625000 0.125000 Ni
0.125000 0.125000 0.625000 Fe
0.625000 0.620000 0.125000 Ni
0.625000 0.120000 0.625000 Fe
0.125000 0.620000 0.625000 Fe
0.125000 0.120000 0.125000 Ni
0.620000 0.125000 0.625000 Ni
0.620000 0.625000 0.125000 Fe
0.120000 0.125000 0.125000 Ni
0.120000 0.625000 0.625000 Fe
0.125000 0.625000 0.625000 Ni
0.125000 0.125000 0.125000 Ni
0.625000 0.625000 0.125000 Fe
0.625000 0.125000 0.625000 Fe
0.381000 0.381000 0.381000 O
0.381000 0.881000 0.881000 O
0.881000 0.381000 0.881000 O
0.881000 0.881000 0.381000 O
0.381000 0.380000 0.857000 O
0.381000 0.880000 0.357000 O
0.881000 0.380000 0.357000 O
0.881000 0.880000 0.857000 O
0.380000 0.857000 0.381000 O
0.380000 0.357000 0.881000 O
0.880000 0.857000 0.881000 O
0.880000 0.357000 0.381000 O
0.857000 0.381000 0.381000 O
0.857000 0.881000 0.881000 O
0.357000 0.381000 0.881000 O
0.357000 0.881000 0.381000 O
0.869000 0.869000 0.393000 O
0.869000 0.369000 0.893000 O
0.369000 0.869000 0.893000 O
0.369000 0.369000 0.393000 O
0.870000 0.870000 0.869000 O
0.870000 0.370000 0.369000 O
0.370000 0.870000 0.369000 O
0.370000 0.370000 0.869000 O
0.869000 0.390000 0.869000 O
0.869000 0.890000 0.369000 O
0.369000 0.390000 0.369000 O
0.369000 0.890000 0.869000 O
0.390000 0.869000 0.869000 O
0.390000 0.369000 0.369000 O
0.890000 0.869000 0.369000 O
0.890000 0.369000 0.869000 O
1.000000 1.000000 1.000000 Fe
1.000000 0.500000 0.500000 Fe
0.500000 1.000000 0.500000 Fe
0.500000 0.500000 1.000000 Fe
0.250000 0.250000 0.250000 Fe
0.250000 0.750000 0.750000 Fe
0.750000 0.250000 0.750000 Fe
0.750000 0.750000 0.250000 Fe

rndstr.in
8.3379 0.0000 0.0000
0.0000 8.3379 0.0000
0.0000 0.0000 8.3379
0 0.5 0.5
0.5 0 0.5
0.5 0.5 0
0.381 0.381 0.381 O
1.381 0.38 -1.143 O
0.38 -1.143 1.381 O
-1.143 1.381 0.381 O
-0.131 0.869 1.393 O
-0.13 -0.13 -0.131 O
0.869 1.39 -0.131 O
1.39 -0.131 0.869 O
0.625 0.625 0.625 Fe=0.5,Ni=0.5
1.625 0.62 -1.875 Fe=0.5,Ni=0.5
0.62 -1.875 1.625 Fe=0.5,Ni=0.5
-1.875 1.625 0.625 Fe=0.5,Ni=0.5
0.000 0.000 0.000 Fe
0.250 1.250 0.250 Fe

5

You rndstr.in is incorrect, some atoms are a fraction of an Ang apart!
To see this, run:
nnshell -l=rndstr.in
Or look at the neighbor list in the vasp output.

Please re-read
maps -h
for the file format.