abacus-develop icon indicating copy to clipboard operation
abacus-develop copied to clipboard
verified publisher icon deepmodeling

NSCF Calculation Error With HSE Functional

Open smkMain opened this issue 4 months ago • 2 comments

Describe the bug

Hello Abacus Developers,

I am experiencing an error in which after running a successful SCF calculation using the HSE functional (calculation is bulk wurtzite GaN, 4 atom system unit cell, 7x7x7 Gamma centered k-point grid, 1 core, 32 threads), I get the following message when trying to run the NSCF calculation to get the band structure: "The number of MPI processes must be strictly identical between SCF and NSCF when computing exact exchange". Indeed, the NSCF calculation appears to fail when computing the exact exchange, even though it worked fine during the SCF calculation and I am using the same number of cores (1) and threads (32). Please advise when you get the chance.

Sam

Expected behavior

Abacus should complete the NSCF calculation using the HSE functional after a successful SCF calculation.

To Reproduce

No response

Environment

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

  • [ ] Verify the issue is not a duplicate.
  • [ ] Describe the bug.
  • [ ] Steps to reproduce.
  • [ ] Expected behavior.
  • [ ] Error message.
  • [ ] Environment details.
  • [ ] Additional context.
  • [ ] Assign a priority level (low, medium, high, urgent).
  • [ ] Assign the issue to a team member.
  • [ ] Label the issue with relevant tags.
  • [ ] Identify possible related issues.
  • [ ] Create a unit test or automated test to reproduce the bug (if applicable).
  • [ ] Fix the bug.
  • [ ] Test the fix.
  • [ ] Update documentation (if necessary).
  • [ ] Close the issue and inform the reporter (if applicable).

smkMain avatar Sep 03 '25 15:09 smkMain

@smkMain Check if you're using same MPI number and OpenMP number in parallel computation for SCF and NSCF

QuantumMisaka avatar Sep 09 '25 03:09 QuantumMisaka

@QuantumMisaka I did check this repeatedly -- I am using the same number. Looking at online forums and discussions, it appears that one may have to plot the band structure using the interface to Wannier90, since it may not be possible to interpolate the Fock operator along a band path as is done with GGA functionals. Perhaps this is why I am having trouble here?

smkMain avatar Sep 24 '25 02:09 smkMain