XC density correction gives fatal error
When the inp file uses XCDensityCorrection=long_range_x
, from the output file, I got
Info: Setting up Hamiltonian.
**************************** FATAL ERROR ***************************** *** Fatal Error (description follows) *--------------------------------------------------------------------
- From node = 0 *--------------------------------------------------------------------
- Node 0:
- Assertion "ubound(ff, DIM=1) >= der%mesh%np_part"
- failed in line 47 of file "grid/derivatives_inc.F90".
- Stack: > main/run.F90.run > main/ground_state.F90.ground_state_run > main/ground_state.F90.ground_state_run_legacy > scf/ electrons_ground_state.F90.ground_state_run_legacy > scf/lcao.F90.lcao_run > electrons/v_ks.F90.v_ks_calc > electrons/v_ks.F90. v_ks_calc_start > electrons/v_ks.F90.v_ks_calc_start.v_a_xc > hamiltonian/xc_vxc_inc.F90.xc_get_vxc > hamiltonian/xc_vxc_inc.F90. xc_update_internal_quantities > grid/derivatives_inc.F90.dderivatives_grad > grid/derivatives_inc.F90.dderivatives_perform
Info for octopus version Running octopus
Version : 14.0 Commit : b133d05f Configuration time : 2024-04-15T21:33:35 Configuration options : openmp mpi libxc_fxc libxc_kxc Optional libraries : metis parmetis scalapack Architecture : x86_64 C compiler : /opt/software/software/OpenMPI/4.1.6-GCC-13.2.0/bin/mpicc C compiler flags : C++ compiler : /opt/software/software/OpenMPI/4.1.6-GCC-13.2.0/bin/mpic++ C++ compiler flags : Fortran compiler : /opt/software/software/OpenMPI/4.1.6-GCC-13.2.0/bin/mpif90 (GCC version 13.2.0) Fortran compiler flags : -ffree-line-length-none
Has anyone experienced the same issue? Please let me know if you need further info to debug. Thanks!