CASMcode

CASMcode copied to clipboard

For example: instead of importing vasp calculation data into casm_root/training_data/SCEL1_1_1_1_0_0_0/0/calctype.default/, the import writes to casm_root/training_data/SCEL1_1_1_1_0_0_0/0/calctype.default/calctype.default/ (this applies to all imported configurations)

deober

Getting the error messages below when building from src after modifying monte_carlo files to perform charge neutral grand canonical MC simulation. I can send the relevant files if necessary. My...

darnoceloc

Chemical potential in grand MC ?

5

Hi developers, First of all, I would like to thank the developers who released the CASM code. I recently wanted to do some research on disordered rocksalt using CASM code...

ghost

Segmentation Fault with casm update

3

I recently updated to casm 1.2.0 and now when I run "casm update" I get a Segmentation Fault. I was wondering if you help me solve this. Here is the...

andrew-pike-th

Monte carlo LTE doesn't contain "dependent_runs" field

1

Running monte carlo using the example LTE settings from "casm format --monte" gives the error: ensemble: GrandCanonical method: LTE1 ERROR calculating single spin flip LTE grand canonical potential. ERROR in...

deober

casm import fails unless an import settings file is provided

1

Found during an import of casm_0.3 data to casm_1.X. Using "casm import --batch batchfile.txt" fails to import any energy data from the old casm project. Using an import settings file...

deober

Is there any tutorial for CASMcode based on v1.x?

3

First of all, I would like to thank the developers who released the CASM code. I recently wanted to do some research on disordered rocksalt using CASM code. CASM code...

montecarlo3798

Failed to install

1

When I run "bash build.sh", it always has some errors, > "**./configure: line 16800: AX_CXX_COMPILE_STDCXX_17: command not found > checking for boostlib >= 1.66 (106600)... yes > checking whether the...

qingyang0315

Still needs functional testing which I am on right now, for now: 1) The user HAS TO define the DFT code in the relax.json of other than vasp 2) casm...

janklinux

How to choose specified clusters besides of the cutoff radius?

1

Dear CASM developers, I am wondering that a brute-force way of generating and fitting a set of clusters within a given cutoff radius might not be good for a 2D...

sjtuzhanglei