Hello,
can you help me?
I have a solid spinal structure with two metal cation, i want to swap the cation with no optimisation including annealing and the trial number is 1000. what should be the input file structure?
or the following file structure is correct?
montecarlo anneal bulk_noopt
vectors
11.5399999619 0.0000000000 0.0000000000
-5.7700013117 9.9939323583 0.0000000000
0.0000000000 0.0000000000 11.1549997330
cartesian
…
temperature 300temperature multi 300 0.1 1000 500
-0.05 500 200
#mcmove 0.0
mcswap only 1.0 1 Ni Mn
mctrial 100
mcsample 1 mc_traj_accepted_100
species
Na 1
Ni 2.09090909
Mn 4
O -2
buckingham grad
Na O 1271.504 0.3000 0.00 0.0 15.0 #ucl GULP library
Mn O 1397.63 0.3211 0.00 0.0 12.0
O O 22764.3 0.149 44.53 2.0 15.0
Ni O 1582.500 0.28820 0.00 0.0 12.0
thank you