A runtime error!

Hello everyone,

I am getting an error as given below;

The NBANDS is same in scf, band, and deform calculations. The ENCUT is also same in all calculations.

Thank you!!

The issue isn’t NBANDS but how many bands get included in the wavefunction.h5 file. This should be the same as the number of bands in the deformation.h5 file and as identified in the amset.log when running amset run. In particular, this section:

 ~~~~~~~~~~~~~~~~~~~~~~~~~~ INTERPOLATION ~~~~~~~~~~~~~~~~~~~~~~~~~~

  Getting band interpolation coefficients
    └── time: 0.5058 s

  Interpolation parameters:
    ├── k-point mesh: 43x43x43
    └── energy cutoff: 1.5 eV

  Interpolating spin-up bands 23-31
    └── time: 0.3676 s

Note the Interpolating spin-up bands 23-31. To ensure the wavefunction.h5 and deformation.h5 have the same bands included. You can run:

amset wave --bands 23:31


amset deform read ... --bands 23:31

This should fix your issue.

Thank You, Alex!! This fixed the error.