Skip calculations

2025 July 15

Skip during calculation

When electronic states in DFT calculations fail to converge or when you want to stop calculations for obviously unstable structures, you can skip them using the following procedure:

  1. Stop the job using qdel or similar command
  2. Change the 3rd line of ./work/xxx/stat_job to skip
  3. Run CrySPY as usual

This will discard the structure and proceed to the next calculation.

Skip after recording in cryspy_rslt (rslt_data.pkl)

CrySPY version 1.4.2 or later

When calculations finish with incorrect electronic states, the energy may be output excessively low and recorded in rslt_data. For example, in the following result, the energy of ID 198 is too low:

cryspy_rslt_energy_asc

     Gen  ...  E_eV_atom  Ef_eV_atom ...
198   10  ...  -5.542899   -1.800631 ...
157    8  ...  -5.598984   -0.356639 ...
186   10  ...  -6.323099   -0.330717 ...
95     5  ...  -6.317931   -0.325549 ...

To cancel this data and skip it, use the command automatically installed from version 1.4.2:

cryspy-skip 198

If you want to skip multiple structures, input multiple IDs:

cryspy-skip 198 157

This will update the data.

For EA or EA-vc

In the case of EA or EA-vc, the structure to be skipped may be registered as an elite structure. Using the cryspy-skip command removes the structures to be skipped from the data stored in elite_struc.pkl and elite_fitness.pkl.

Recalculating convex hull for EA-vc

In the case of EA-vc, the energy of the structure to be skipped may affect the convex hull calculation. Therefore, after skipping, recalculate the convex hull using the following command:

cryspy-calc-convex-hull 10

The 10 in the above input represents the generation, and it recalculates and plots the convex hull at generation 10.