Hello Professor Alex Van de Walle and everyone,
I am trying to do cluster expansion to 222 supercell of 96 atoms. My system is coupled sublattice system.
I have DFT calculated energy. So I made directory for each structures and put ‘str.out’ and ‘energy’ in those directories.I tried with energy per lattice site and total energy both.I also tried by bringing my all VASP outputs in these directories and run 'runstruct_vasp’ , that make ‘energy’ and "atomlabel.tmp" files then I was expecting to see " Finding the best Cluster Expansion" but there is nothing . :roll:
You unit cell is so large that the codes take an enormous time to enumerate all structure even within the unit cell.
You have 62 sites. 2^62 is very large!
I suspect if you round your coordinates a little, some translations symmetry will emerge and will make the system tractable. Use
cellcvrt -s < lat.in
to check if smaller cells exist (after your changed the coordinates).
Dear Professor,
Thank you so much, Reducing the Cell size works, but for a very small dopant concentration, it is difficult where there is no smaller cell exist.
Anyway, it is a very nice code and I am using it for different work with smaller cell size. Thank you again.