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dyzhengdyzheng
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Fix(PW): revert nonlocal force/stress formula to match develop
The nonlocal kernel uses deeq_nc with convention: index 1 = σ_↓↑, index 2 = σ_↑↓ (from vnl_pw.cpp:1602-1603) deeq_nc(1) = deeq(1) - i*deeq(2) // σ_↓↑ deeq_nc(2) = deeq(1) + i*deeq(2) // σ_↑↓ For this convention the correct formula is: ps1*dbb1 + ps2*dbb2 (develop version) The DFT+U kernel uses vu with opposite convention: index 1 = σ_↑↓, index 2 = σ_↓↑ (from dftu_pw.cpp:324-325) vu[1] = 0.5*(tmp[1] + i*tmp[2]) // σ_↑↓ vu[2] = 0.5*(tmp[1] - i*tmp[2]) // σ_↓↑ For vu convention the correct formula is: ps[1]*dbb1 + ps[2]*dbb2 (same order, different reason) The DeltaSpin kernel uses lambda_coeff with same convention as deeq_nc: coefficients1 = (λx, λy) = σ_↓↑ coefficients2 = (λx, -λy) = σ_↑↓ For lambda convention the correct formula is: coefficients1*dbb2 + coefficients2*dbb1 (PR version) Key insight: the formula depends on the storage convention of the coefficient array, not on a universal rule.
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‎tests/01_PW/035_PW_15_SO/log_all_fix.txt‎

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ABACUS v3.11.0-beta.1
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Atomic-orbital Based Ab-initio Computation at UStc
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Website: http://abacus.ustc.edu.cn/
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Documentation: https://abacus.deepmodeling.com/
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Repository: https://github.com/abacusmodeling/abacus-develop
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https://github.com/deepmodeling/abacus-develop
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Commit: 5837a6526 (Sun May 3 09:44:20 2026 +0800)
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Sun May 3 10:30:11 2026
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Info: Local MPI proc number: 4,OpenMP thread number: 3,Total thread number: 12,Local thread limit: 14
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MAKE THE DIR : OUT.autotest/
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RUNNING WITH DEVICE : CPU / Intel(R) Core(TM) Ultra 5 225H (x1)
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WARNING: some of potential function is set to zero cause of less than 1e-30.
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WARNING: some of potential function is set to zero cause of less than 1e-30.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Warning: the number of valence electrons in pseudopotential > 3 for Ga: [Ar] 3d10 4s2 4p1
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Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
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If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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UNIFORM GRID DIM : 24 * 24 * 24
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UNIFORM GRID DIM(BIG): 24 * 24 * 24
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DONE(1.0224e-05 SEC) : SETUP UNITCELL
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DONE(0.00217029 SEC) : INIT K-POINTS
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----------------------------------------------------------------
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Self-consistent calculations for electrons
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----------------------------------------------------------------
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SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL
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4 2 4 3 12
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----------------------------------------------------------------
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Use plane wave basis
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----------------------------------------------------------------
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ELEMENT NATOM XC
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As 1
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Ga 1
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----------------------------------------------------------------
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Initial plane wave basis and FFT box
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----------------------------------------------------------------
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DONE(0.0227723 SEC) : INIT PLANEWAVE
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START CHARGE : atomic
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DONE(0.121629 SEC) : LOCAL POTENTIAL
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DONE(0.156523 SEC) : NON-LOCAL POTENTIAL
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MEMORY FOR PSI (MB) : 0.266724
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DONE(0.156625 SEC) : INIT BASIS
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================================================================
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SELF-CONSISTENT:
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================================================================
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DONE(0.680372 SEC) : INIT SCF
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ITER TMAGX TMAGY TMAGZ AMAG ETOT/eV EDIFF/eV DRHO TIME/s
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DS1 0.00e+00 0.00e+00 2.00e+00 2.00e+00 -1.59867930e+03 0.00000000e+00 3.1042e+01 10.16
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DS2 0.00e+00 0.00e+00 9.75e-01 1.06e+00 -1.68133543e+03 -8.26561268e+01 3.8628e+00 4.09
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DS3 0.00e+00 0.00e+00 8.68e-01 8.72e-01 -1.67677930e+03 4.55612625e+00 1.0730e+00 2.01
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DS4 0.00e+00 0.00e+00 7.46e-01 7.69e-01 -1.67820852e+03 -1.42921557e+00 8.1469e-02 2.88
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DS5 0.00e+00 0.00e+00 7.61e-01 7.70e-01 -1.67833326e+03 -1.24741925e-01 2.3457e-02 3.77
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DS6 0.00e+00 0.00e+00 7.60e-01 7.69e-01 -1.67835572e+03 -2.24548962e-02 3.2082e-03 1.08
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DS7 0.00e+00 0.00e+00 7.42e-01 7.50e-01 -1.67836230e+03 -6.58348573e-03 9.5446e-04 0.27
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DS8 0.00e+00 0.00e+00 7.31e-01 7.38e-01 -1.67836427e+03 -1.97256808e-03 1.3430e-04 0.08
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DS9 0.00e+00 0.00e+00 7.28e-01 7.35e-01 -1.67836476e+03 -4.90206437e-04 5.3510e-05 0.19
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DS10 0.00e+00 0.00e+00 7.32e-01 7.40e-01 -1.67836488e+03 -1.12483838e-04 2.8637e-05 0.10
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DS11 0.00e+00 0.00e+00 7.33e-01 7.41e-01 -1.67836501e+03 -1.31704337e-04 1.1546e-05 0.07
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DS12 0.00e+00 0.00e+00 7.33e-01 7.41e-01 -1.67836508e+03 -6.86851807e-05 3.3868e-06 0.08
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DS13 0.00e+00 0.00e+00 7.33e-01 7.41e-01 -1.67836508e+03 -9.16607677e-06 2.4541e-06 0.07
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DS14 0.00e+00 0.00e+00 7.34e-01 7.41e-01 -1.67836510e+03 -1.34461071e-05 3.5635e-07 0.09
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----------------------------------------------------------------
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Stress_x Stress_y Stress_z
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----------------------------------------------------------------
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-10683.9706741759 -396.2387945264 396.2241082742
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-396.2387945264 -10683.9707016515 396.2241283692
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396.2241082742 396.2241283692 -10626.8786336910
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----------------------------------------------------------------
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TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -10664.940003 kbar
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TIME STATISTICS
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-------------------------------------------------------------------
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CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
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-------------------------------------------------------------------
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Driver atomic_world 25.68 1 25.68 100.00
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total 25.66 14 1.83 99.93
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PW_Basis_Sup recip2real 0.30 250 0.00 1.17
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Relax_Driver relax_driver 25.50 1 25.50 99.31
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ESolver_KS runner 25.48 1 25.48 99.23
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ESolver_KS_PW before_scf 0.52 1 0.52 2.04
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Potential cal_veff 0.57 15 0.04 2.22
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PW_Basis_Sup real2recip 0.39 289 0.00 1.53
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PotXC cal_veff 0.51 15 0.03 1.98
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XC_Functional v_xc 0.51 15 0.03 1.97
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PSIPrepare initialize_psi 0.44 1 0.44 1.71
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psi_init random_t 0.44 2 0.22 1.70
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psi_init stick_to_pool 0.28 27664 0.00 1.08
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ESolver_KS_PW hamilt2rho_single 24.24 14 1.73 94.39
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HSolverPW solve 24.24 14 1.73 94.39
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HSolverPW solve_psik 21.31 28 0.76 82.97
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Diago_DavSubspace diag_once 21.21 28 0.76 82.61
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Diago_DavSubspace first 5.13 28 0.18 19.99
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Operator hPsi 17.46 110 0.16 67.99
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Operator veff_pw 17.11 110 0.16 66.62
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PW_Basis_K recip2real 11.21 8480 0.00 43.64
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PW_Basis_K real2recip 8.70 6352 0.00 33.87
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Operator nonlocal_pw 0.34 110 0.00 1.34
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Diago_DavSubspace cal_elem 0.40 110 0.00 1.57
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Diago_DavSubspace cal_grad 15.50 82 0.19 60.36
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ElecStatePW psiToRho 2.88 14 0.21 11.20
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-------------------------------------------------------------------
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START Time : Sun May 3 10:30:11 2026
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FINISH Time : Sun May 3 10:30:40 2026
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TOTAL Time : 29
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SEE INFORMATION IN : OUT.autotest/

‎tests/01_PW/035_PW_15_SO/log_dev_fresh.txt‎

Lines changed: 116 additions & 0 deletions
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Info: Local MPI proc number: 4,OpenMP thread number: 3,Total thread number: 12,Local thread limit: 14
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ABACUS v3.11.0-beta.1
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Atomic-orbital Based Ab-initio Computation at UStc
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Website: http://abacus.ustc.edu.cn/
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Documentation: https://abacus.deepmodeling.com/
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Repository: https://github.com/abacusmodeling/abacus-develop
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https://github.com/deepmodeling/abacus-develop
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Commit: 0f9d7d97e (Thu Apr 30 12:48:20 2026 +0800)
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Sun May 3 10:26:48 2026
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MAKE THE DIR : OUT.autotest/
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RUNNING WITH DEVICE : CPU / Intel(R) Core(TM) Ultra 5 225H (x1)
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WARNING: some of potential function is set to zero cause of less than 1e-30.
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WARNING: some of potential function is set to zero cause of less than 1e-30.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Warning: the number of valence electrons in pseudopotential > 3 for Ga: [Ar] 3d10 4s2 4p1
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Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
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If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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UNIFORM GRID DIM : 24 * 24 * 24
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UNIFORM GRID DIM(BIG): 24 * 24 * 24
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DONE(0.0236263 SEC) : SETUP UNITCELL
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DONE(0.0258316 SEC) : INIT K-POINTS
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----------------------------------------------------------------
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Self-consistent calculations for electrons
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----------------------------------------------------------------
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SPIN KPOINTS PROCESSES THREADS/PROC THREADS/TOTAL
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4 2 4 3 12
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----------------------------------------------------------------
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Use plane wave basis
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----------------------------------------------------------------
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ELEMENT NATOM
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As 1
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Ga 1
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----------------------------------------------------------------
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Initial plane wave basis and FFT box
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----------------------------------------------------------------
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DONE(0.0370996 SEC) : INIT PLANEWAVE
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START CHARGE : atomic
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DONE(0.0492078 SEC) : LOCAL POTENTIAL
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DONE(0.0792156 SEC) : NON-LOCAL POTENTIAL
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MEMORY FOR PSI (MB) : 0.266724
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DONE(0.0792726 SEC) : INIT BASIS
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================================================================
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SELF-CONSISTENT:
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================================================================
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DONE(0.131711 SEC) : INIT SCF
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ITER TMAGX TMAGY TMAGZ AMAG ETOT/eV EDIFF/eV DRHO TIME/s
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DS1 0.00e+00 0.00e+00 2.00e+00 2.00e+00 -1.59867930e+03 0.00000000e+00 3.1042e+01 0.62
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DS2 0.00e+00 0.00e+00 9.75e-01 1.06e+00 -1.68133543e+03 -8.26561268e+01 3.8628e+00 0.15
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DS3 0.00e+00 0.00e+00 8.68e-01 8.72e-01 -1.67677930e+03 4.55612625e+00 1.0730e+00 0.11
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DS4 0.00e+00 0.00e+00 7.46e-01 7.69e-01 -1.67820852e+03 -1.42921557e+00 8.1469e-02 0.09
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DS5 0.00e+00 0.00e+00 7.61e-01 7.70e-01 -1.67833326e+03 -1.24741925e-01 2.3457e-02 0.13
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DS6 0.00e+00 0.00e+00 7.60e-01 7.69e-01 -1.67835572e+03 -2.24548962e-02 3.2082e-03 0.07
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DS7 0.00e+00 0.00e+00 7.42e-01 7.50e-01 -1.67836230e+03 -6.58348573e-03 9.5446e-04 0.14
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DS8 0.00e+00 0.00e+00 7.31e-01 7.38e-01 -1.67836427e+03 -1.97256808e-03 1.3430e-04 0.07
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DS9 0.00e+00 0.00e+00 7.28e-01 7.35e-01 -1.67836476e+03 -4.90206437e-04 5.3510e-05 0.10
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DS10 0.00e+00 0.00e+00 7.32e-01 7.40e-01 -1.67836488e+03 -1.12483839e-04 2.8637e-05 0.06
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DS11 0.00e+00 0.00e+00 7.33e-01 7.41e-01 -1.67836501e+03 -1.31704337e-04 1.1546e-05 0.10
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DS12 0.00e+00 0.00e+00 7.33e-01 7.41e-01 -1.67836508e+03 -6.86851811e-05 3.3868e-06 0.09
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DS13 0.00e+00 0.00e+00 7.33e-01 7.41e-01 -1.67836508e+03 -9.16607600e-06 2.4541e-06 0.12
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DS14 0.00e+00 0.00e+00 7.34e-01 7.41e-01 -1.67836510e+03 -1.34461075e-05 3.5635e-07 0.19
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----------------------------------------------------------------
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Stress_x Stress_y Stress_z
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----------------------------------------------------------------
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-10683.9706741759 -396.2387945264 396.2241082742
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-396.2387945264 -10683.9707016515 396.2241283692
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396.2241082742 396.2241283692 -10626.8786336910
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----------------------------------------------------------------
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TOTAL-PRESSURE (EXCLUDE KINETIC PART OF IONS): -10664.940003 kbar
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TIME STATISTICS
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-------------------------------------------------------------------
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CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
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-------------------------------------------------------------------
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total 2.16 15 0.14 100.00
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Driver atomic_world 2.16 1 2.16 100.00
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PW_Basis_Sup recip2real 0.04 250 0.00 1.75
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ppcell_vnl init_vnl 0.03 1 0.03 1.18
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Relax_Driver relax_driver 2.08 1 2.08 96.25
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ESolver_KS runner 2.08 1 2.08 95.92
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ESolver_KS_PW before_scf 0.05 1 0.05 2.42
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H_Ewald_pw compute_ewald 0.02 1 0.02 1.14
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Potential cal_veff 0.08 15 0.01 3.87
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PW_Basis_Sup real2recip 0.05 289 0.00 2.43
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PotXC cal_veff 0.08 15 0.01 3.66
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XC_Functional v_xc 0.08 15 0.01 3.65
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ESolver_KS_PW hamilt2rho_single 1.91 14 0.14 88.35
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HSolverPW solve 1.91 14 0.14 88.33
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HSolverPW solve_psik 1.72 28 0.06 79.32
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Diago_DavSubspace diag_once 1.69 28 0.06 78.13
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Diago_DavSubspace first 0.50 28 0.02 23.31
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Operator hPsi 1.28 110 0.01 59.26
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Operator veff_pw 1.22 110 0.01 56.38
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PW_Basis_K recip2real 0.76 8480 0.00 35.27
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PW_Basis_K real2recip 0.61 6352 0.00 28.15
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Operator nonlocal_pw 0.06 110 0.00 2.81
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Nonlocal add_nonlocal_pp 0.03 110 0.00 1.18
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Diago_DavSubspace cal_elem 0.06 110 0.00 2.88
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Diago_DavSubspace diag_zhegvx 0.16 110 0.00 7.35
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Diago_DavSubspace cal_grad 0.98 82 0.01 45.24
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Diago_DavSubspace last 0.03 73 0.00 1.44
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ElecStatePW psiToRho 0.18 14 0.01 8.31
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-------------------------------------------------------------------
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START Time : Sun May 3 10:26:48 2026
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FINISH Time : Sun May 3 10:26:50 2026
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TOTAL Time : 2
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SEE INFORMATION IN : OUT.autotest/

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