Re: [Wannier] Post90w.x Allocation Error?

2020-12-28 Thread Jonathan Yates
Dear Stephen, One way to trigger this error is if your calculation is trying to use more RAM than is available on your machine. An AHC calculation will need more RAM than a simple band-structure - which could explain why one calculation ran and the other failed. Interpolation needs matrices

Re: [Wannier] Post90w.x Allocation Error?

2020-12-27 Thread Stephen Zhang
Sorry, my title is incorrect. It ought to be postw90.x error. I've also included my inputs below in the hopes that it could help someone. First I ran a self consistent field calculation and a non self consistent field calculation to get the wavefunctions and energies, both with spin orbit coupling