prisms-center / CASMcode

First-principles statistical mechanical software for the study of multi-component crystalline solids

prisms-center/CASMcode Issues

Removing the structures with large distortions
Updated 3 months ago10
Warren–Cowley Short-Range Order (SRO) parameter from Monte Carlo simulations
Updated 4 months ago
How to avoid the unknown configurations while fitting.
Updated 4 months ago4
How to visualise the Clusters?
Closed 4 months ago1
Energy units in CASM
Updated 4 months ago1
How to choose the chemical potential range for the MC simulations
Updated 4 months ago9
Monte Carlo formation energy cannot converge
Closed 4 months ago21
Regarding the prim.niggli.json
Updated 4 months ago3
Enumeration to reach my target structure (B_3AC_6) for non stoichiometric compound
Updated 4 months ago17
Symmetry is changing in prim.niggli.json file!!
Updated 5 months ago3
How to check configurations stability!!
Updated 5 months ago2
How to choose Cluster Diameters?
Updated 5 months ago4
How to enumerate with partial occupancy on atomic sites?
Closed 5 months ago1
Formation energy trends for pure system and system with vacancy from canonical MC simulations
Updated 5 months ago13
enumerate conventional unit cell
Updated 5 months ago12
How to extract POSCAR data
Closed 5 months ago2
Query regarding formation energy convergence with respect to the supercell in canonical MC calculations
Updated 5 months ago5
casm enum fails when supercells do not exist
Updated 5 months ago
Fit ECIs manually
Updated 6 months ago2
MC output conditions.$i folders
Updated 6 months ago1
Clarification on "dependent_runs" tag in canonical Monte carlo simulation and restarting the simulation
Updated 6 months ago10
Could not map results, the relaxation-induced distortion looks OK
Updated 6 months ago11
MC output explainations
Updated 6 months ago1
casm enum in 2D case
Updated 6 months ago1
Formation energy of endmembers should be zero by CLEX
Updated 7 months ago6
casm super --duper bad lexical cast
Updated 7 months ago
atomic_deformation UNKOWN
Updated 8 months ago
Issues with INCAR tags for slab calculations
Closed 8 months ago2
Segmentation fault while running canonical MC calculation
Closed 8 months ago2
numpy giving error since since the last CASM update
Closed 8 months ago2
std::unary_function
Updated 8 months ago
Error while importing DFT data
Updated 8 months ago9
Segmentation fault during Weight optimization
Updated 8 months ago2
Input/output error: .prisms_jobs
Updated 8 months ago4
is_new_best is always false for updates
Updated 8 months ago
CASM Update issue: invalid coordiante mode: Direct
Updated 8 months ago6
Casm error: usr/bin/grep: libcasm: No such file or directory
Updated 8 months ago4
Error after the static run
Updated 8 months ago2
Error while analyzing DFT/cluster expansion convex hull
Updated 8 months ago9
VASP Freeze error
Updated 8 months ago2
How to enable selective dynamics in POSCAR?
Updated 8 months ago11
casm update not adding properties for non-default calctype
Updated 8 months ago3
1) Pure states are not in the hull data. 2) how can i get the ECI/multiplicity plot?
Updated 9 months ago5
vasp.relax.report related issue
Updated 9 months ago19
configurations missing from enumeration output
Updated 9 months ago1
casm import seg faults when force value is empty (in properties.calc.json)
Updated 10 months ago1
CASM impoort large poscar
Updated 10 months ago1
Properties are not always mapped with --include-equivalents
Updated 10 months ago
Include labels for composition in JSON
Updated a year ago
casm ref --set-auto issues related to composition
Updated a year ago