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Error running grid MC in Zr-O demo (TypeError: cannot unpack non-iterable NoneType object)

1

Dear CASM developers, When running the demo MC folder 'grid' for ZrO, I got errors: Traceback (most recent call last): File "/global/u2/v/voz5005/ZrO/mc/grid/run.py", line 204, in submit_T_up(T_grid, xi_grid) File "/global/u2/v/voz5005/ZrO/mc/grid/run.py", line...

sjtuzhanglei

control chemical potential in GC LTE

2

Dear CASM developers, I tried running a GC LTE for my system. By specifying the param_chem_pot(a), the oxide configuration falls off the neutral configuration. I am wondering if by possibly...

sjtuzhanglei

How to efficiently enumerate configs with dilute concentration?

5

Dilute concentration needs large supercell. However, enum random seems have to start from the smallest supercell, and it accounts duplicates for nconfigs. Could you give a quick command to enumerate...

sjtuzhanglei

Errors in calculating heating capacity from MC simulation

1

Dear developer, Thank you for developing the code and it is very inspiring for our research in alloy materials. I tried to run mc calculations to simulate the order-disorder transition...

ghost

Dipole-dipole interaction term

1

Is it possible to include the dipole-dipole interaction term described in Zhong, Vanderbilt, Rabe's [1994 PRL](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.73.1861) and [1995 PRB](https://link.aps.org/doi/10.1103/PhysRevB.52.6301) papers in CASMcode?

frssp

I enumerated the structures in the specified range, and then failed to submit.

1

Hello, I failed to submit the calculation after enumerating the structures with the specified range. Can casm optimize the structures with the specified atomic number? Here are the commands I...

cdc221144

All 630 structures have been calculated to run.final, but only 445 structures are found when the formation energy is extracted.

1

Hello, I calculated 631 structures, of which 630 were calculated to run.final, but only 445 were finally calculated to formation energy. When the updated data is optimized, the following information...

cdc221144

displacement degree of freedom

1

Hi developers, I recently read an study of vibrational cluster expansion. DOI: 10.1103/PhysRevB.88.214111. I have some questions about this article: 1. This article contains an initial structure, according to the...

wshao1995

enumerate ConfigenumSiteDoF with min_nonzero or max_nonzero parameters

4

when I run " casm enum --method ConfigEnumSiteDoFs -s dis.json", where dis.json including: { "confignames" : [ "SCEL1_1_1_1_0_0_0/0" ], "dof" : "disp", "max" : 0.1, "max_nonzero" : 1, "min" :...

wshao1995

Nersc slurm submit job error

2

I am running casm on nersc. > sbatch: error: No architecture specified, cannot estimate job costs. > sbatch: error: Batch job submission failed: Unspecified error > Traceback (most recent call...

jhung12