deepmodeling
HF calculation stops when using RCUT≥15au basis set
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.
https://github.com/deepmodeling/abacus-develop/blob/f7fc6d0a1f3d5e90d1211e009ab54ef189a171a9/source/module_basis/module_nao/numerical_radial.cpp#L172-L174 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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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
