Selected encut greater than encut of calculation. Many coefficients will likely be zero

AMSET
1

Dear friends,

I want to ask a stupid question, when I type: amset wave, I got:

******* Getting wavefunction coefficients *******

Including bands 37—51

******* Automatically choosing plane wave cutoff *******
Selected encut greater than encut of calculation. Many coefficients will likely be zero.

Using cutoff: 200 eV
100%|███████████████████████████████| 27/27 [00:00<00:00, 368.59it/s]
Writing coefficients to wavefunction.h5

My question is: does the code want to reminder that my encut energy is not enough? I have read the manual, but no related info was found.

Thanks a lot!

Best wishes,
Zhibin

2

Hi Zhibin,

You can safely ignore that message. The amset wave command tries a number of energy cut-offs to find the smallest cut-off that doesn’t impact the wave function overlaps. The largest energy cut-off it tries is hard coded and can be larger than the ENCUT of the VASP calculation, hence the warning.

In the future I will update the code to remove that message.

Best,
Alex