prisms-center/CASMcode

Issues

• Regarding Energy trends in canonical MC

  #368 opened 3 months ago by darjaved
  1

• forrtl: severe (59): list-directed I/O syntax error, unit 10

  #370 opened 2 months ago by Zhang-research-group
  0

• Could not map results, the relaxation-induced distortion looks OK

  #335 opened a year ago by sjtuzhanglei
  12

• Importing vasp dft calculations to start a new project

  #369 opened 3 months ago by oddechidna1
  0

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

  #351 opened 9 months ago by pandeydhanshree
  16

• Fit ECIs manually

  #345 opened 10 months ago by sjtuzhanglei
  3

• How to choose specified clusters besides of the cutoff radius?

  #367 opened 3 months ago by sjtuzhanglei
  0

• casm-report: can it ignore the failed entries and move on

  #366 opened 3 months ago by sjtuzhanglei
  0

• How to enumerate into less number of atoms system

  #365 opened 3 months ago by WalterWhite1611
  0

• Regarding MC simulations with CASM

  #363 opened 6 months ago by darjaved
  4

• Energy units in CASM

  #360 opened 4 months ago by darjaved
  1

• How to use "casm select" to choose a specific configuration

  #362 opened 4 months ago by kaijiz
  1

• Meeting errors when i tried to set up the VASP calculation

  #364 opened 6 months ago by kaijiz
  1

• Removing the structures with large distortions

  #357 opened 8 months ago by darjaved
  10

• Warren–Cowley Short-Range Order (SRO) parameter from Monte Carlo simulations

  #361 opened 8 months ago by pandeydhanshree
  0

• How to avoid the unknown configurations while fitting.

  #359 opened 8 months ago by darjaved
  4

• How to visualise the Clusters?

  #358 opened 8 months ago by darjaved
  1

• How to choose the chemical potential range for the MC simulations

  #355 opened 9 months ago by darjaved
  9

• Monte Carlo formation energy cannot converge

  #339 opened 8 months ago by sjtuzhanglei
  21

• Regarding the prim.niggli.json

  #356 opened 8 months ago by darjaved
  3

• Enumeration to reach my target structure (B_3AC_6) for non stoichiometric compound

  #350 opened 9 months ago by WalterWhite1611
  17

• Symmetry is changing in prim.niggli.json file!!

  #354 opened 9 months ago by WalterWhite1611
  3

• How to check configurations stability!!

  #352 opened 9 months ago by CrankyBot2001
  2

• How to choose Cluster Diameters?

  #353 opened 9 months ago by darjaved
  4

• How to enumerate with partial occupancy on atomic sites?

  #349 opened 9 months ago by CrankyBot2001
  1

• enumerate conventional unit cell

  #348 opened 9 months ago by WalterWhite1611
  12

• How to extract POSCAR data

  #347 opened 9 months ago by WalterWhite1611
  2

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

  #338 opened a year ago by pandeydhanshree
  5

• casm enum fails when supercells do not exist

  #333 opened a year ago by xivh
  0

• MC output conditions.$i folders

  #346 opened 10 months ago by sjtuzhanglei
  1

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

  #341 opened a year ago by pandeydhanshree
  10

• MC output explainations

  #344 opened 10 months ago by sjtuzhanglei
  1

• casm enum in 2D case

  #343 opened a year ago by sjtuzhanglei
  1

• Formation energy of endmembers should be zero by CLEX

  #340 opened a year ago by sjtuzhanglei
  6

• casm super --duper bad lexical cast

  #342 opened a year ago by jli5373
  0

• atomic_deformation UNKOWN

  #337 opened a year ago by sjtuzhanglei
  0

• Issues with INCAR tags for slab calculations

  #324 opened a year ago by sjtuzhanglei
  2

• Segmentation fault while running canonical MC calculation

  #329 opened a year ago by pandeydhanshree
  2

• numpy giving error since since the last CASM update

  #332 opened a year ago by darjaved
  2

• std::unary_function

  #336 opened a year ago by bpuchala
  0

• Error while importing DFT data

  #320 opened a year ago by darjaved
  9

• Segmentation fault during Weight optimization

  #328 opened a year ago by darjaved
  2

• Input/output error: .prisms_jobs

  #334 opened a year ago by sjtuzhanglei
  4

• CASM Update issue: invalid coordiante mode: Direct

  #331 opened a year ago by sjtuzhanglei
  6

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

  #323 opened a year ago by pandeydhanshree
  4

• Error after the static run

  #330 opened a year ago by sjtuzhanglei
  2

• Error while analyzing DFT/cluster expansion convex hull

  #326 opened a year ago by pandeydhanshree
  9

• VASP Freeze error

  #327 opened a year ago by sjtuzhanglei
  2

• How to enable selective dynamics in POSCAR?

  #325 opened a year ago by sjtuzhanglei
  11

• casm update not adding properties for non-default calctype

  #322 opened a year ago by jonaskaufman
  3