Problem with output of MAPS

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Axel,

I’m running maps for a relatively large system without any symmetric feature. So far, maps has generated more than 1400 structures and vasp calculations (pollmach runstruct_vasp) were finished for several hundreds of generated structures. But, maps.log still shows "Not enough known energies to fit CE" and refuse to generate ouput files for the cluster expansion.

I understand my system might be too huge, but the energies for many composition points were alread collected. Should I continue waiting for more vasp results to generate output files? Since this process has lasted for more than one week, I’m worry about mistakes or bugs in my calculations.

I attached my lat.in here. I will appreciate if you could give an advice.

2

Sorry, but somehow the lat.in is not attached. Try to paste it in instead.

3

I’m sorry for the missing file. Here is my lat.in.

9.87659 8.56299 10.00452 90.04169 109.26379 89.96474
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
0.001636 0.499669 0.501229 Ni
0.250496 0.997927 0.500062 Ni
0.748972 0.004550 0.999650 Ni
0.998707 0.836805 0.997511 Mn
0.253580 0.335433 0.000777 Mn
0.997848 0.164751 0.499069 Mn
0.000403 0.832081 0.499699 Mn
0.252891 0.337801 0.500945 Mn
0.500523 0.833016 0.001504 Mn
0.747423 0.328881 0.000318 Mn
0.502076 0.166750 0.500819 Mn
0.498768 0.829847 0.499476 Mn
0.747537 0.667115 0.499744 Mn
0.747676 0.332245 0.499593 Mn
0.002155 0.499098 0.000035 Mn
0.250215 0.000045 0.999722 Mn
0.251828 0.665030 0.500278 Co
0.749476 0.667388 0.999424 Co
0.499607 0.500065 0.000459 Co
0.125357 0.988726 0.114312 O
0.388697 0.000126 0.386721 O
0.377593 0.489606 0.116226 O
0.137503 0.498492 0.387023 O
0.110993 0.999490 0.612967 O
0.373893 0.988093 0.885374 O
0.362043 0.497742 0.614336 O
0.121013 0.490542 0.884328 O
0.619180 0.987256 0.119727 O
0.889583 0.998508 0.385952 O
0.871688 0.501956 0.111198 O
0.639751 0.499084 0.386439 O
0.609963 0.999215 0.613468 O
0.880218 0.988121 0.879512 O
0.861103 0.499146 0.613441 O
0.629599 0.502351 0.889796 O
0.126239 0.347060 0.114017 O
0.373424 0.321764 0.387620 O
0.373960 0.676346 0.385108 O
0.111968 0.666097 0.111349 O
0.375351 0.843000 0.114085 O
0.125186 0.824039 0.387929 O
0.123964 0.174965 0.385541 O
0.358846 0.166867 0.114023 O
0.125085 0.322132 0.613104 O
0.372610 0.344664 0.887423 O
0.387134 0.666960 0.888099 O
0.125392 0.674502 0.614762 O
0.375491 0.823841 0.612602 O
0.123876 0.843261 0.885724 O
0.141639 0.167304 0.886816 O
0.376320 0.175942 0.615326 O
0.626852 0.343060 0.113483 O
0.874221 0.323377 0.387022 O
0.874168 0.674869 0.385219 O
0.621549 0.665794 0.109425 O
0.875369 0.826413 0.111979 O
0.622840 0.819646 0.386212 O
0.622521 0.177166 0.385602 O
0.865843 0.179608 0.119340 O
0.627611 0.322126 0.612764 O
0.874385 0.345553 0.886498 O
0.880123 0.666457 0.888698 O
0.627260 0.676496 0.614195 O
0.876589 0.820727 0.612324 O
0.624844 0.825269 0.887276 O
0.632890 0.180398 0.879276 O
0.876909 0.176214 0.613330 O
0.994616 0.165509 0.998225 Li,Vac
0.253673 0.665681 0.001160 Li,Vac
0.504829 0.167407 0.001694 Li,Vac
0.496421 0.500843 0.499072 Li,Vac
0.749271 0.998176 0.500048 Li,Vac
0.991522 0.009674 0.237563 Li,Vac
0.255346 0.507188 0.248734 Li,Vac
0.995502 0.003038 0.754844 Li,Vac
0.258002 0.510170 0.759721 Li,Vac
0.504136 0.002280 0.243983 Li,Vac
0.746738 0.500490 0.244576 Li,Vac
0.507550 0.009201 0.761952 Li,Vac
0.741954 0.498384 0.748406 Li,Vac
0.001583 0.670095 0.247378 Li,Vac
0.999325 0.328702 0.242044 Li,Vac
0.242312 0.167819 0.243928 Li,Vac
0.248452 0.824954 0.243468 Li,Vac
0.010373 0.667630 0.753834 Li,Vac
0.000053 0.325554 0.759914 Li,Vac
0.261898 0.170886 0.760587 Li,Vac
0.256045 0.822198 0.758520 Li,Vac
0.489913 0.659021 0.248609 Li,Vac
0.502231 0.332787 0.242105 Li,Vac
0.738210 0.161642 0.236688 Li,Vac
0.747643 0.839404 0.247580 Li,Vac
0.498160 0.664673 0.751948 Li,Vac
0.499016 0.335524 0.758535 Li,Vac
0.756474 0.160697 0.758382 Li,Vac
0.748296 0.841502 0.749194 Li,Vac

4

Your system IS too big. I just checked with

corrdump.exe -clus -2=2.9 ; getclus

and you have 98 nearest neighrbor pair clusters. This would take forever to fit.
I looked at your cell and it seems to have a lot of periodicity tat is broken by just a few substitutional defects. Perhaps you want to model this as a multiple-sublattice system instead?

5

Thank you so much for the kind reply. The problem is indeed the large system and absence of periodicity. I will simplify the initial structure to proceed the calculation based on your advice. Thank you.