hello every one
when i run amset i confront with this problems:
“RuntimeError: Deformation potential file does not contain the
correct number of bands”
should I set NBANDS when I calculate the deformation potential?
wsf
hello
I also encountered this problem recently, and following the treatment scheme on this page (Is this a bug in deformation potential tensor calculation module? - #3 by lycheelee54), the problem has not been resolved. The task runs after the “engey-cutoff” is adjusted in amset run. Strangely,“amset run” has a slightly larger “engey-cutoff” value than which in deform and wave. This may be influenced by different functional deformation and wave calculations.
Maybe it was luck. I hope it worked for you.
xf
sysu
Hello, has the problem been solved? How does energy cut_off join amset run
Hi,
So the bands extracted from deformation potentials must match the bands extracted from the wavefunction coefficient. when you run “amset wave” in your wavefunction calculations, it will show a range of bands that extracted. Then you can type this command “amset deform read undeformed_folder def-1_folder def-2_folder def-3_folder… --bands x:y” in your deformation potential directory.