pandeydhanshree

Hello Can we calculate the Warren–Cowley Short-Range Order (SRO) parameters from Monte Carlo simulations? Or is there any other ways to calculate this parameter? Any suggestion is much appreciated. With...

Formation energy trends for pure system and system with vacancy from canonical MC simulations

16

Hello I am trying to perform canonical MC calculations with A,B and vacancy (Va) as the components of the alloy at a certain temperature. So, my training DFT data contains...

Query regarding formation energy convergence with respect to the supercell in canonical MC calculations

5

Hello I am trying to perform canonical MC calculations with A,B and Va as the components of the alloy at a certain temperature (to begin with I took 5K). I...

Clarification on "dependent_runs" tag in canonical Monte carlo simulation and restarting the simulation

10

Hello I have couple of queries regarding the subject of the issue. 1: I was wondering how the "dependent_runs" would effect my canonical MC results performed at different temperatures. I...

Casm error: usr/bin/grep: libcasm: No such file or directory

4

Hello I was trying to run casm-learn -s fit_1_ga.json but I am getting "Loading fit_1_ga.json # Hall of Fame size: 25 # Get problem data... # wHullDist: Will calculate hull...

Error while analyzing DFT/cluster expansion convex hull

9

Hello I followed from issue #320 and was trying to execute some of the commands like "ccasm select -c train --set on_hull" and "ccasm query -c train -k on_clex_hull" but...