BUG: USPP hard to converge and yields incorrect magnetic moments #7125
Description
Description
- Fail to converge in SCF Cycles
When doing a test over PW cases, we observe convergence difficulties with USPP in SCF calculations.
Convergence is much harder to achieve with USPP(GBRV) compared to NCPP(SG15), and it fails to converge within up to 100 steps. - Discrepancy in Magnetic Moments (AMAG)
Even if we tunesmearing_sigmaandmixing_betato force SCF convergence within 100 steps, the resulting atomic magnetic moments (AMAG) deviate significantly from both the ABACUS-NCPP/SG15 results and the Quantum ESPRESSO-USPP/GBRV benchmarks.
Both example 007_27Fe and 009_Li27Ni9O54Mn9Co9 exhibit significant discrepancy in the calculated magnetic moments (AMAG).
Tested with ecutwfc 40/ecutrho 200 recommended by GBRV.
Details
007_27Fe
All cases are based on example 007_27Fe of 10 PW cases. GBRV/SG15 are tested.
- (NOT CONVERGED) ABACUS, USPP/GBRV, smearing_sigma = 0.002, mixing_beta = 0.3
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
DS91 5.79e+01 7.11e+01 -9.19520971e+04 4.34175109e+01 1.9300e-02 145.06
DS92 5.83e+01 7.02e+01 -9.19528140e+04 -7.16925261e-01 8.9597e-03 114.60
DS93 5.90e+01 7.05e+01 -9.19468018e+04 6.01228600e+00 4.5195e-03 102.82
DS94 5.92e+01 7.03e+01 -9.19446975e+04 2.10428992e+00 6.8459e-03 60.50
DS95 5.92e+01 6.97e+01 -9.19433921e+04 1.30536315e+00 1.0213e-02 66.61
DS96 5.93e+01 7.03e+01 -9.19404944e+04 2.89772522e+00 1.5928e-02 84.10
DS97 5.95e+01 7.11e+01 -9.19398730e+04 6.21332442e-01 1.8792e-02 65.57
DS98 5.95e+01 7.15e+01 -9.19392690e+04 6.04037958e-01 2.0892e-02 62.61
DS99 5.94e+01 7.20e+01 -9.19398851e+04 -6.16086961e-01 1.7130e-02 53.51
DS100 5.93e+01 7.26e+01 -9.19404878e+04 -6.02666454e-01 1.4755e-02 61.61
!!SCF IS NOT CONVERGED!!
- Quantum ESPRESSO, USPP/GBRV, same parameters
converged in 22 steps.
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
Q01 9.07e+01 9.15e+01 -9.17778206e+04 0.00000000e+00 6.5990e+01 45.70
Q02 8.78e+01 9.09e+01 -9.19142259e+04 -1.36405315e+02 8.8527e+00 35.80
Q03 8.08e+01 8.45e+01 -9.19486198e+04 -3.43939285e+01 4.3369e+00 33.90
Q04 5.70e+01 6.10e+01 -9.19380485e+04 1.05713451e+01 6.4423e+00 40.90
Q05 6.59e+01 6.98e+01 -9.19728131e+04 -3.47646496e+01 2.2687e+00 48.50
Q06 6.66e+01 7.04e+01 -9.19693098e+04 3.50338282e+00 2.9011e+00 29.00
Q07 6.60e+01 6.96e+01 -9.19658733e+04 3.43644227e+00 1.6737e+00 28.30
Q08 6.42e+01 6.78e+01 -9.19643621e+04 1.51122160e+00 4.4785e-01 28.90
Q09 6.07e+01 6.43e+01 -9.19658128e+04 -1.45065409e+00 7.8964e-03 36.50
Q10 6.03e+01 6.39e+01 -9.19657401e+04 7.26561694e-02 3.3479e-02 49.40
Q11 6.07e+01 6.43e+01 -9.19657650e+04 -2.49346093e-02 8.8476e-03 35.30
Q12 6.07e+01 6.43e+01 -9.19657223e+04 4.27617407e-02 8.6602e-03 28.10
Q13 5.95e+01 6.29e+01 -9.19657693e+04 -4.70309351e-02 4.7967e-03 31.40
Q14 5.97e+01 6.31e+01 -9.19657629e+04 6.40814536e-03 3.3887e-03 28.10
Q15 5.97e+01 6.31e+01 -9.19657641e+04 -1.22233547e-03 9.8029e-04 29.60
Q16 5.97e+01 6.32e+01 -9.19657638e+04 3.60686929e-04 7.0603e-04 28.20
Q17 5.97e+01 6.32e+01 -9.19657615e+04 2.22861252e-03 4.8705e-04 28.30
Q18 5.98e+01 6.33e+01 -9.19657628e+04 -1.31199698e-03 1.9150e-05 35.40
Q19 5.98e+01 6.33e+01 -9.19657629e+04 -2.32657330e-05 3.0300e-06 32.40
Q20 5.98e+01 6.33e+01 -9.19657629e+04 -4.08171036e-06 1.2000e-06 30.60
Q21 5.98e+01 6.33e+01 -9.19657629e+04 -8.43552698e-06 2.7000e-07 35.10
Q22 5.98e+01 6.33e+01 -9.19657629e+04 0.00000000e+00 6.0000e-08 34.80
- ABACUS, SG15, same parameters
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
DS1 7.37e+01 7.48e+01 -8.67492274e+04 0.00000000e+00 1.1342e+01 162.69
DS2 5.84e+01 6.24e+01 -8.67642553e+04 -1.50278985e+01 8.3468e-01 49.18
DS3 5.66e+01 5.99e+01 -8.67664489e+04 -2.19357411e+00 8.7445e-02 74.45
DS4 5.64e+01 5.96e+01 -8.67664431e+04 5.79236479e-03 4.8034e-02 45.01
DS5 5.64e+01 5.96e+01 -8.67664159e+04 2.71499757e-02 1.9518e-01 98.63
DS6 5.63e+01 5.95e+01 -8.67665593e+04 -1.43347467e-01 2.3182e-03 51.25
DS7 5.63e+01 5.94e+01 -8.67665631e+04 -3.87009027e-03 4.6805e-03 112.89
DS8 5.62e+01 5.94e+01 -8.67665677e+04 -4.57899522e-03 1.4615e-04 32.39
DS9 5.62e+01 5.94e+01 -8.67665683e+04 -6.45617386e-04 3.0091e-04 97.16
DS10 5.62e+01 5.94e+01 -8.67665688e+04 -4.73051022e-04 3.2874e-05 37.18
DS11 5.62e+01 5.94e+01 -8.67665688e+04 -1.79946972e-05 6.3079e-05 81.13
DS12 5.62e+01 5.94e+01 -8.67665689e+04 -5.53520345e-05 5.5489e-07 31.74
DS13 5.62e+01 5.94e+01 -8.67665689e+04 -3.49117652e-06 8.4325e-07 143.96
DS14 5.62e+01 5.94e+01 -8.67665689e+04 -3.34216508e-06 4.8142e-08 32.01
- (CONVERGED) ABACUS, USPP/GBRV, smearing_sigma = 0.015, mixing_beta = 0.1
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
DS91 5.89e+01 8.06e+01 -9.19684383e+04 2.20991904e-02 3.6819e-07 108.46
DS92 5.89e+01 8.06e+01 -9.19684204e+04 1.79464913e-02 7.2365e-07 112.95
DS93 5.90e+01 8.06e+01 -9.19683905e+04 2.98931424e-02 3.3024e-07 113.25
DS94 5.90e+01 8.06e+01 -9.19683756e+04 1.49025450e-02 4.0162e-07 98.54
DS95 5.90e+01 8.06e+01 -9.19683661e+04 9.46578328e-03 2.4316e-07 94.13
DS96 5.90e+01 8.06e+01 -9.19683592e+04 6.93138122e-03 1.5087e-07 108.91
DS97 5.90e+01 8.06e+01 -9.19683480e+04 1.11512605e-02 1.9320e-07 113.75
DS98 5.90e+01 8.06e+01 -9.19683463e+04 1.67523256e-03 2.2081e-07 122.61
DS99 5.90e+01 8.06e+01 -9.19683378e+04 8.53054555e-03 1.1363e-07 117.88
DS100 5.90e+01 8.06e+01 -9.19683365e+04 1.32421409e-03 4.3079e-08 52.04
- (CONVERGED, false results) ABACUS, USPP/GBRV, smearing_sigma = 0.02, mixing_beta = 0.1, mixing_beta_mag = 0.1, mixing_ndim = 20
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
DS61 7.97e-04 9.35e-03 -8.64712099e+04 -2.90098751e-05 1.0071e-06 19.50
DS62 7.74e-04 8.81e-03 -8.64712099e+04 -2.29892287e-05 9.0314e-07 19.53
DS63 7.53e-04 8.39e-03 -8.64712099e+04 -1.33990764e-05 8.3454e-07 20.46
DS64 8.00e-04 8.70e-03 -8.64712100e+04 -2.86515398e-05 9.3022e-07 19.50
DS65 5.94e-04 6.47e-03 -8.64712100e+04 -1.31430395e-05 5.0166e-07 33.66
DS66 5.74e-04 6.13e-03 -8.64712100e+04 -9.95242262e-06 4.5913e-07 19.89
DS67 5.62e-04 5.90e-03 -8.64712100e+04 -7.57067725e-06 4.3358e-07 19.49
DS68 5.65e-04 5.81e-03 -8.64712100e+04 -1.95051055e-05 4.2981e-07 19.59
DS69 -3.43e-05 5.60e-04 -8.64712101e+04 -2.62955454e-05 7.4431e-11 54.36
009_Li27Ni9O54Mn9Co9
All cases are based on 009_Li27Ni9O54Mn9Co9. GBRV/SG15 are tested.
- (CONVERGED) ABACUS, USPP/GBRV, smearing_sigma = 0.002, mixing_beta = 0.3
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
DS31 1.30e+01 4.16e+01 -1.33555936e+05 -1.09183489e-05 4.4128e-06 23.05
DS32 1.30e+01 4.16e+01 -1.33555936e+05 -2.96713686e-06 3.6371e-06 37.33
DS33 1.30e+01 4.16e+01 -1.33555936e+05 -3.82465181e-06 1.3262e-06 14.07
DS34 1.30e+01 4.16e+01 -1.33555936e+05 -1.61702537e-06 1.2517e-07 24.55
DS35 1.30e+01 4.16e+01 -1.33555936e+05 3.25815589e-07 8.6260e-08 104.25
- Quantum ESPRESSO, USPP/GBRV, same parameters
converged in 77 steps, to a different mag
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
Q71 4.50e+01 4.74e+01 -1.33555238e+05 -7.75523949e-06 2.7000e-06 18.70
Q72 4.50e+01 4.74e+01 -1.33555238e+05 -3.12930206e-06 1.6900e-06 20.00
Q73 4.50e+01 4.74e+01 -1.33555238e+05 -2.31299782e-06 1.4100e-06 19.30
Q74 4.50e+01 4.74e+01 -1.33555238e+05 -9.52393748e-07 3.5000e-07 16.50
Q75 4.50e+01 4.74e+01 -1.33555238e+05 -9.52393748e-07 3.7000e-07 19.70
Q76 4.50e+01 4.74e+01 -1.33555238e+05 -2.72120815e-07 2.0000e-07 18.10
Q77 4.50e+01 4.74e+01 -1.33555238e+05 0.00000000e+00 9.0000e-08 16.80
- ABACUS, SG15, same parameters
ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
DS1 4.50e+01 4.59e+01 -1.23745141e+05 0.00000000e+00 2.0423e+01 77.29
DS2 3.57e+01 3.80e+01 -1.23764283e+05 -1.91425670e+01 1.1615e+01 15.21
DS3 4.50e+01 4.63e+01 -1.23788499e+05 -2.42158801e+01 4.2738e+00 13.13
DS4 4.50e+01 4.68e+01 -1.23785943e+05 2.55629015e+00 1.1639e+00 11.21
DS5 4.50e+01 4.77e+01 -1.23788524e+05 -2.58173535e+00 9.4781e-01 13.60
DS6 4.50e+01 4.80e+01 -1.23788030e+05 4.94906443e-01 4.5809e-01 10.99
DS7 4.50e+01 4.78e+01 -1.23788565e+05 -5.34983575e-01 1.5754e-02 12.03
DS8 4.50e+01 4.77e+01 -1.23788581e+05 -1.62037585e-02 2.1519e-03 28.75
DS9 4.50e+01 4.76e+01 -1.23788587e+05 -5.88614671e-03 8.5152e-04 33.92
DS10 4.50e+01 4.76e+01 -1.23788587e+05 -6.70720160e-04 2.7596e-04 14.02
DS11 4.50e+01 4.76e+01 -1.23788588e+05 -4.62204494e-04 4.4975e-05 16.27
DS12 4.50e+01 4.76e+01 -1.23788588e+05 -1.14128140e-04 5.9294e-06 33.98
DS13 4.50e+01 4.76e+01 -1.23788588e+05 -3.14297086e-05 2.2210e-06 23.12
DS14 4.50e+01 4.76e+01 -1.23788588e+05 -1.22867249e-05 5.7516e-07 20.23
DS15 4.50e+01 4.76e+01 -1.23788588e+05 -4.24077512e-06 1.6040e-07 42.44
DS16 4.50e+01 4.76e+01 -1.23788588e+05 -2.66619363e-06 4.9850e-08 15.07
Expected behavior
ABACUS USPP results should be consistent with NCPP in AMAG.
To Reproduce
ABACUS v3.9.0.25
built with toolchain
Environment
Toolchain with Intel oneAPI 2025.0, default build script.
Additional Context
INPUT/OUTPUT with GBRV and QE results
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