HF calculation stops when using RCUT≥15au basis set

[Fisherd99]

Describe the bug

When I tried to use cc-pVTZ gaussian orbital, it works at RCUT=14au, but doesn't work at RCUT=15au.

Turning on debug mode, the runing_scf.log file shows

The file at left is for RCUT=14au, and the right one is for RCUT=15au. Slurm output file shows

 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 DONE(16.4596    SEC) : INIT PLANEWAVE
[cn275:962  :0:1015] Caught signal 11 (Segmentation fault: Sent by the kernel at address (nil))
==== backtrace (tid:   1015) ====
 0 0x000000000004d455 ucs_debug_print_backtrace()  ???:0
 1 0x0000000000b19ec0 Center2_Orb::cal_ST_Phi12_R()  /mnt/sg001/home/ks_iopcas_rxg/software/gcc-14.1.0-build/lib/gcc/x86_64-pc-linux-gnu/14.1.0/../../../../include/c++/14.1.0/bits/stl_vector.h:0
 2 0x0000000000167d93 __kmp_invoke_microtask()  ???:0
 3 0x00000000000d4733 __kmp_invoke_task_func()  ???:0
 4 0x00000000000d3630 __kmp_launch_thread()  ???:0
 5 0x0000000000168aff _INTERNALea951ae6::__kmp_launch_worker()  ???:0
 6 0x0000000000007ea5 start_thread()  pthread_create.c:0
 7 0x00000000000feb0d __clone()  ???:0
=================================

Expected behavior

No response

To Reproduce

INPUT FILE can be downloaded here with 14au and 15au cc-pVTZ.orb , meanwhile, both SG15 and GTH pseudopotential can be used.
Li2-gaussian.zip

NOTICE: in order to use cc-pVTZ basis, one should modify module_basis/module_nao/numerical_radial.cpp in line 172 as following, otherwise the absolute value less than 1e-15 in cc-pVTZ will cause error.

abacus-develop/source/module_basis/module_nao/numerical_radial.cpp

Lines 172 to 174 in f7fc6d0

	orbital_lm.set_orbital_info(symbol_, itype_, l_, izeta_, std::min(nr_, ircut_+1), rab, rgrid_,
	Numerical_Orbital_Lm::Psi_Type::Psi, rvalue_, nk_legacy, lcao_dk,
	0.001 /* dr_uniform */, PARAM.inp.out_element_info, true, GlobalV::CAL_FORCE);

change line 172 to

    //orbital_lm.set_orbital_info(symbol_, itype_, l_, izeta_, std::min(nr_, ircut_+1), rab, rgrid_,
    orbital_lm.set_orbital_info(symbol_, itype_, l_, izeta_, nr_, rab, rgrid_,

You can check these orbital files work well with PBE scf calculation.

Environment

• Compiler: icpx (IntelLLVM) version 2024.0.0

Additional Context

Maybe @PeizeLin can check where the problem is. Appreciate if you provide some help.

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[WHUweiqingzhou]

@PeizeLin could you have a look?

[Fisherd99]

By the way, one can use my script to generate more gaussian ORB file if wider range test is needed. https://github.com/Fisherd99/gaussian_orbital_for_ABACUS

[mohanchen]

Thanks, is it possible that this is an out-of-memory issue?