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Bug: Eigenvalues are too large! in mGGA SCF
Describe the bug
When doing ABACUS SCF using mGGA like:
- RTPSS:
MGGA_X_RTPSS+MGGA_C_REVTPSS - RPPSCAN:
MGGA_X_RPPSCAN+MGGA_C_RPPSCAN
There will be problem:
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Eigenvalues are too large!
CHECK IN FILE : OUT.clean/warning.log
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
While the ETOT in SCF being a large positive number, showing an unstable SCF process.
Expected behavior
mGGA should run properly in these case. In fact, R2SCAN runs normally.
To Reproduce
Run in example with normal v2.0 or v2.1 LCAO and SG15 PP
Environment
ABACUS: 3.7.1 58126a8e6 Compiler: Intel Toolchain by oneAPI 2023 ORB: v2.0 and v2.1(dev) can both reproduce this problem
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).
Given that the calculation provided by RPPSCAN.tar.gz runs around 50 steps before erratic behaviors start to occur, it might be a charge mixing issue results from solving a linear equation with unstable algorithm (as discussed under #4058 ). We are investigating this possibility and update will be given shortly.
In the newest version now, this problem still exist：
ABACUS v3.7.4
Atomic-orbital Based Ab-initio Computation at UStc
Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Commit: 93badfa87 (Wed Aug 28 10:18:22 2024 +0800)
Fri Aug 30 15:02:36 2024
MAKE THE DIR : OUT.clean/
RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8358 CPU @ 2.60GHz
dft_functional readin is: MGGA_X_RTPSS+MGGA_C_TPSS
dft_functional in pseudopot file is: PBE
Please make sure this is what you need
dft_functional readin is: MGGA_X_RTPSS+MGGA_C_TPSS
dft_functional in pseudopot file is: PBE
Please make sure this is what you need
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2
Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
UNIFORM GRID DIM : 180 * 360 * 216
UNIFORM GRID DIM(BIG) : 36 * 72 * 108
func,idMGGA_X_RTPSS 299
func,idMGGA_C_TPSS 231
DONE(0.365311 SEC) : SETUP UNITCELL
DONE(0.411652 SEC) : INIT K-POINTS
---------------------------------------------------------
Ion relaxation calculations
---------------------------------------------------------
SPIN KPOINTS PROCESSORS NBASE
2 8 16 2628
---------------------------------------------------------
Use Systematically Improvable Atomic bases
---------------------------------------------------------
ELEMENT ORBITALS NBASE NATOM XC
C 2s2p1d-7au 13 36
Fe 4s2p2d1f-8au 27 80
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(0.504626 SEC) : INIT PLANEWAVE
-------------------------------------------
STEP OF ION RELAXATION : 1
-------------------------------------------
START CHARGE : atomic
DONE(5.28225 SEC) : INIT SCF
* * * * * *
<< Start SCF iteration.
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO DKIN TIME/s
GE1 1.47e+02 1.54e+02 -2.63132111e+05 0.00000000e+00 6.7507e-02 2.3461e+00 56.51
GE2 1.39e+02 1.57e+02 -2.62999735e+05 1.32375754e+02 6.4177e-02 6.1782e-01 54.85
GE3 1.17e+02 1.34e+02 -2.62858783e+05 1.40951379e+02 1.0275e-01 1.2878e+00 54.79
GE4 1.46e+02 1.62e+02 -2.63078512e+05 -2.19728510e+02 3.4275e-02 8.6949e-01 54.80
GE5 1.48e+02 1.64e+02 -2.63095484e+05 -1.69716843e+01 2.2098e-02 2.5757e-01 54.72
GE6 1.41e+02 1.57e+02 -2.63037482e+05 5.80012154e+01 5.2049e-02 4.9301e-01 54.68
GE7 1.51e+02 1.68e+02 -2.63098253e+05 -6.07701864e+01 2.1762e-02 5.2176e-01 54.66
GE8 1.52e+02 1.69e+02 -2.63107411e+05 -9.15877692e+00 1.8035e-02 1.6656e-01 54.77
GE9 1.55e+02 1.72e+02 -2.63109843e+05 -2.43204159e+00 1.2635e-02 1.2203e-01 54.85
GE10 1.55e+02 1.73e+02 -2.63111425e+05 -1.58117706e+00 9.3641e-03 7.7238e-02 54.85
GE11 1.57e+02 1.75e+02 -2.63111951e+05 -5.26607242e-01 8.1753e-03 3.2073e-02 54.82
GE12 1.57e+02 1.76e+02 -2.63111343e+05 6.07726581e-01 7.7625e-03 3.9416e-02 54.82
GE13 1.59e+02 1.77e+02 -2.63112052e+05 -7.08921590e-01 4.5871e-03 4.4232e-02 54.80
GE14 1.59e+02 1.78e+02 -2.63112071e+05 -1.86084529e-02 4.0026e-03 2.3528e-02 55.02
GE15 1.60e+02 1.79e+02 -2.63112104e+05 -3.29766090e-02 3.0567e-03 2.0787e-02 54.87
GE16 1.61e+02 1.80e+02 -2.63112029e+05 7.50034183e-02 3.2748e-03 2.6059e-02 55.00
GE17 1.61e+02 1.80e+02 -2.63112142e+05 -1.13071642e-01 1.7069e-03 2.2985e-02 54.94
GE18 1.61e+02 1.80e+02 -2.63112131e+05 1.10184084e-02 2.1800e-03 1.5453e-02 54.89
GE19 1.61e+02 1.81e+02 -2.63112143e+05 -1.16691293e-02 1.5962e-03 1.1765e-02 54.99
GE20 1.61e+02 1.80e+02 -2.63112111e+05 3.20015620e-02 1.2060e-03 9.1233e-03 54.97
GE21 1.61e+02 1.80e+02 -2.63112146e+05 -3.49796522e-02 5.2065e-04 7.8473e-03 55.00
GE22 1.61e+02 1.81e+02 -2.63112146e+05 8.13117411e-05 4.9286e-04 2.7088e-03 55.06
GE23 1.61e+02 1.81e+02 -2.63112145e+05 6.42496957e-04 4.3771e-04 1.4791e-03 54.89
GE24 1.61e+02 1.81e+02 -2.63112153e+05 -7.82306893e-03 3.4688e-04 1.4543e-03 54.93
GE25 1.61e+02 1.81e+02 -2.63112146e+05 6.80857145e-03 3.0768e-04 1.8449e-03 54.93
GE26 1.61e+02 1.81e+02 -2.63112139e+05 7.00631372e-03 2.0978e-04 1.5888e-03 55.02
GE27 1.61e+02 1.81e+02 -2.63112142e+05 -3.50405150e-03 1.8559e-04 1.1907e-03 55.00
GE28 1.61e+02 1.81e+02 -2.63112144e+05 -1.85452238e-03 1.6274e-04 7.4459e-04 54.99
GE29 1.61e+02 1.81e+02 -2.63112145e+05 -7.11373555e-04 1.3757e-04 6.8482e-04 55.00
GE30 1.61e+02 1.81e+02 -2.63112145e+05 2.20153927e-04 8.8167e-05 6.3719e-04 55.04
GE31 1.61e+02 1.81e+02 -2.63112145e+05 2.15611566e-04 8.6758e-05 3.7442e-04 55.05
GE32 1.61e+02 1.81e+02 -2.63112145e+05 -9.13095502e-04 6.9037e-05 3.4249e-04 55.01
GE33 1.61e+02 1.81e+02 -2.63112144e+05 1.66991465e-03 6.0219e-05 2.4125e-04 54.98
GE34 1.61e+02 1.81e+02 -2.63112145e+05 -1.22293566e-03 5.5723e-05 2.1863e-04 54.96
GE35 1.61e+02 1.81e+02 -2.63112145e+05 3.60141925e-06 4.4790e-05 1.5367e-04 55.05
GE36 1.61e+02 1.81e+02 -4.78181344e+05 -2.15069199e+05 3.5952e-05 1.2971e-04 55.00
GE37 -2.00e+00 4.93e+01 -9.38198360e+04 3.84361508e+05 7.8009e-01 4.6572e+00 54.96
GE38 1.51e+02 1.66e+02 -2.63042992e+05 -1.69223156e+05 2.3929e-02 4.5400e+00 54.96
GE39 1.61e+02 1.81e+02 -2.63128169e+05 -8.51771222e+01 6.7728e-04 1.5385e-01 55.00
GE40 1.61e+02 1.81e+02 -2.63090014e+05 3.81546203e+01 7.2779e-05 5.2969e-03 54.91
GE41 8.22e+00 3.87e+01 -2.19670332e+05 4.34196822e+04 3.3180e-01 2.6296e+00 55.00
GE42 1.56e+02 1.73e+02 9.63995117e+08 9.64214787e+08 1.2455e-02 2.5839e+00 54.90
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
NOTICE
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Eigenvalues are too large!
CHECK IN FILE : OUT.clean/warning.log
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!