Dear Alex and ATAT users,
Recently,I am trying to use mcsqs to creat monolayer Mo0.5W0.5S2 alloy,But,many days later,There is no updating in my mcsqs.log .So I want to know if there are some mistakes in my process of calculation.
my rndstr.in[attachment deleted]
Then,corrdump -l=rndstr.in -ro -noe -nop -clus -2=5
my sqscell.out [attachment deleted] (441 supercell)
Then mcsqs -n 48 -rc
my files [attachment deleted]
my mcsqs.log Generating supercellings… Initializing random supercells…
There is nothing new from the begining of my calculation.
Maybe numbers in your sqscell.out file should be set as integers. Would you please share your experience? I encountered the same problem that the files do not updated after job submitting. Thanks
When I set only pairs(corrdump -l=rndstr.in -ro -noe -clus -2=5 ;mcsqs -n 48 -rc;441 supercell),best match appear,But when I set -3=5,-4=5…,best match do not appear though waiting for a long time.I really do not know how to choose a comfiguration that we can trust.
As mentioned in the manual
"The code stops if a perfect match is found (all correlations requested match the disordered state),
but this may never happen if there are too many clusters in clusters.out or -n (the number of atoms) is too small.
In any case, the bestsqs.out and bestcorr.out always contain the best solution found so far.
Stopping the code prematurely if the solution is satisfactory is fine."