The reason for update_config_fail and could not map the configure

[MJJHKU]

Dear Developers,

Thank you for sharing this nice code! Recently, I tried this code and it works pretty well. All vasp jobs finished properly, such as properties.calc.json....However, when I 'casm update' the project. it can not map the 'SCEL1_1_1_1_0_0_0/0' configure, which may be used as the chemical reference. Is there any reason for this problem? How could I solve this propblems.... Should I change the 'max_va_frac' value, because the vac_fraction of SCEL1_1_1_1_0_0_0/0 may be 1.0. If so, how could we change the default values for the setttings? Thank you very much~!

[MJJHKU]

Dear Developers,

I tried many methods to update the structure but failed. In my system, the LiC6 system, the C6 systems without Li can not be mapped. All calculations are finished successfully. and 238 of 239 structures are mapped, only C6 can not....0.0...is it a bug...?Thanks in advance~

[bpuchala]

It looks like the all vacancy case is giving our mapping algorithm a problem. It is finding multiple identically optimal mappings and then quitting, but the failure message is also not getting printed correctly. I'll try to get a fix for this issue in the next release, but for now the workaround is to skip this configuration and to set the reference energies manually with casm ref --set or run more configurations before using casm ref --set-auto.

[MJJHKU]

It looks like the all vacancy case is giving our mapping algorithm a problem. It is finding multiple identically optimal mappings and then quitting, but the failure message is also not getting printed correctly. I'll try to get a fix for this issue in the next release, but for now, the workaround is to skip this configuration and to set the reference energies manually with casm ref --set or run more configurations before using casm ref --set-auto.

Many thanks for your advice and hope this problem could be solved. For other systems, it works pretty well. I will try these two methods you advised.