BUG: Relax problem in ZSM-5 orthohombic system

[QuantumMisaka]

Describe the bug

Example

A Au-Pd doped ZSM-5 model having H2O, OH and CH3 subgroup for adsorption, which have 299 atoms in a 20-20-13 Angstrom orthorhombic system.

Which is optimized by VASP before ( long ago, so in VASP calculation, this structure will also have 0.0557 max force in the first Ion step with IVDW=12 , which means vdw_method d3_bj in ABACUS ).

CH3-OH-H2O-AuPd-ZSM5.tar.gz

Performance

GOOD! ABACUS have much much more quicker SCF calculation efficiency from VASP. but there will come bad news.

NOTICE: Pd have 0.7 magmom, so this result is not accurate, the accurate result is added below

 -------------------------------------------
 STEP OF ION RELAXATION : 1
 -------------------------------------------
 START CHARGE      : atomic
 DONE(9.97348    SEC) : INIT SCF
 ITER   TMAG      AMAG      ETOT(eV)       EDIFF(eV)      DRHO       TIME(s)    
 GE1    -1.30e-13 9.06e-13  -1.056626e+05  0.000000e+00   2.017e-01  3.160e+01  
 GE2    9.38e-13  2.01e-12  -1.059443e+05  -2.816879e+02  9.306e-02  3.094e+01  
 GE3    8.88e-12  1.01e-11  -1.059751e+05  -3.074302e+01  3.229e-02  3.066e+01  
 GE4    3.05e-10  3.07e-10  -1.059748e+05  2.167723e-01   6.967e-03  3.057e+01  
 GE5    3.30e-09  3.30e-09  -1.059754e+05  -5.912615e-01  4.298e-03  3.056e+01  
 GE6    4.67e-08  4.67e-08  -1.059755e+05  -7.448240e-02  2.895e-03  3.056e+01  
 GE7    1.04e-06  1.04e-06  -1.059755e+05  -1.648595e-02  1.492e-03  3.058e+01  
 GE8    1.97e-05  1.97e-05  -1.059755e+05  -1.082713e-02  9.213e-04  3.052e+01  
 GE9    3.79e-04  3.80e-04  -1.059755e+05  -8.332945e-03  5.675e-04  3.055e+01  
 GE10   8.35e-03  8.36e-03  -1.059755e+05  -3.938630e-03  3.894e-04  3.055e+01  
 GE11   1.30e-01  1.30e-01  -1.059755e+05  -1.597125e-03  3.870e-04  3.056e+01  
 GE12   3.82e-03  3.82e-03  -1.059756e+05  -3.690817e-03  2.713e-04  3.051e+01  
 GE13   1.44e-04  1.44e-04  -1.059756e+05  -1.740610e-03  1.989e-04  3.056e+01  
 GE14   -8.29e-05 8.29e-05  -1.059756e+05  -9.073505e-04  1.416e-04  3.054e+01  
 GE15   -1.29e-04 1.29e-04  -1.059756e+05  -6.161120e-04  9.477e-05  3.050e+01  
 GE16   -1.59e-05 1.59e-05  -1.059756e+05  -3.088634e-04  5.894e-05  3.054e+01  
 GE17   3.79e-05  3.80e-05  -1.059756e+05  -2.916646e-04  4.064e-05  3.053e+01  
 GE18   1.59e-05  1.59e-05  -1.059756e+05  -8.356315e-05  1.986e-05  3.052e+01  
 GE19   9.97e-06  1.00e-05  -1.059756e+05  -1.067000e-04  1.322e-05  3.051e+01  
 GE20   2.81e-05  2.82e-05  -1.059756e+05  -5.153060e-05  8.471e-06  3.062e+01  
 GE21   7.76e-04  7.76e-04  -1.059756e+05  5.537133e-07   5.939e-06  3.057e+01  
 GE22   2.75e-04  2.75e-04  -1.059756e+05  -4.353574e-05  5.798e-06  3.054e+01  
 GE23   1.07e-05  1.07e-05  -1.059756e+05  -3.220730e-05  3.799e-06  3.058e+01  
 GE24   4.87e-06  4.88e-06  -1.059756e+05  -1.419179e-05  2.181e-06  3.050e+01  
 GE25   3.77e-07  3.92e-07  -1.059756e+05  -8.950339e-07  1.353e-06  3.063e+01  
 GE26   9.60e-07  9.70e-07  -1.059756e+05  1.249310e-07   8.801e-07  3.092e+01  

And in VASP, the first Ion step will cost 15188.50 sec. for 35 SCF step.

In the relax step of BFGS, the largest gradient will stuck to 0.08 eV/A for a long time:

(base) [2201110432@wm2-login01 CH3-OH-H2O-AuPd-ZSM5]$ grep GRAD abacus.log 
 LARGEST GRAD (eV/A)  : 3.348e-01
 LARGEST GRAD (eV/A)  : 1.070e+00
 LARGEST GRAD (eV/A)  : 2.099e+00
 LARGEST GRAD (eV/A)  : 7.064e-01
 LARGEST GRAD (eV/A)  : 3.474e-01
 LARGEST GRAD (eV/A)  : 4.958e-01
 LARGEST GRAD (eV/A)  : 3.211e-01
 LARGEST GRAD (eV/A)  : 4.325e-01
 LARGEST GRAD (eV/A)  : 3.193e-01
 LARGEST GRAD (eV/A)  : 3.721e-01
 LARGEST GRAD (eV/A)  : 2.491e-01
 LARGEST GRAD (eV/A)  : 4.400e-01
 LARGEST GRAD (eV/A)  : 3.101e+00
 LARGEST GRAD (eV/A)  : 4.384e-01
 LARGEST GRAD (eV/A)  : 2.396e-01
 LARGEST GRAD (eV/A)  : 1.772e-01
 LARGEST GRAD (eV/A)  : 3.450e-01
 LARGEST GRAD (eV/A)  : 4.744e-01
 LARGEST GRAD (eV/A)  : 1.960e-01
 LARGEST GRAD (eV/A)  : 4.383e-01
 LARGEST GRAD (eV/A)  : 1.962e-01
 LARGEST GRAD (eV/A)  : 1.322e-01
 LARGEST GRAD (eV/A)  : 1.518e-01
 LARGEST GRAD (eV/A)  : 2.251e-01
 LARGEST GRAD (eV/A)  : 1.355e-01
 LARGEST GRAD (eV/A)  : 8.976e-02
 LARGEST GRAD (eV/A)  : 1.867e-01
 LARGEST GRAD (eV/A)  : 8.353e-02
 LARGEST GRAD (eV/A)  : 8.558e-02
 LARGEST GRAD (eV/A)  : 7.731e-02
 LARGEST GRAD (eV/A)  : 8.476e-02
 LARGEST GRAD (eV/A)  : 7.717e-02
 LARGEST GRAD (eV/A)  : 9.897e-02
 LARGEST GRAD (eV/A)  : 1.063e-01
 LARGEST GRAD (eV/A)  : 8.415e-02
 LARGEST GRAD (eV/A)  : 2.645e+00
 LARGEST GRAD (eV/A)  : 1.505e+00
 LARGEST GRAD (eV/A)  : 8.437e-02
 LARGEST GRAD (eV/A)  : 8.477e-02
 LARGEST GRAD (eV/A)  : 8.416e-02
 LARGEST GRAD (eV/A)  : 8.479e-02
 LARGEST GRAD (eV/A)  : 8.377e-02
 LARGEST GRAD (eV/A)  : 8.448e-02
 LARGEST GRAD (eV/A)  : 8.359e-02
 LARGEST GRAD (eV/A)  : 8.430e-02
 LARGEST GRAD (eV/A)  : 8.358e-02
 LARGEST GRAD (eV/A)  : 8.422e-02
 LARGEST GRAD (eV/A)  : 8.351e-02
 LARGEST GRAD (eV/A)  : 8.403e-02
 LARGEST GRAD (eV/A)  : 8.347e-02
 LARGEST GRAD (eV/A)  : 8.390e-02
 LARGEST GRAD (eV/A)  : 8.337e-02
 LARGEST GRAD (eV/A)  : 8.380e-02
 LARGEST GRAD (eV/A)  : 8.336e-02
 LARGEST GRAD (eV/A)  : 8.368e-02
 LARGEST GRAD (eV/A)  : 8.330e-02
 LARGEST GRAD (eV/A)  : 8.357e-02
 LARGEST GRAD (eV/A)  : 8.326e-02
 LARGEST GRAD (eV/A)  : 8.349e-02
 LARGEST GRAD (eV/A)  : 8.315e-02
 LARGEST GRAD (eV/A)  : 8.334e-02
 LARGEST GRAD (eV/A)  : 8.307e-02
 LARGEST GRAD (eV/A)  : 8.322e-02
 LARGEST GRAD (eV/A)  : 8.295e-02
 LARGEST GRAD (eV/A)  : 8.310e-02
 LARGEST GRAD (eV/A)  : 8.284e-02
 LARGEST GRAD (eV/A)  : 8.296e-02
 LARGEST GRAD (eV/A)  : 8.264e-02
 LARGEST GRAD (eV/A)  : 8.284e-02
 LARGEST GRAD (eV/A)  : 8.255e-02
 LARGEST GRAD (eV/A)  : 8.259e-02
 LARGEST GRAD (eV/A)  : 8.239e-02
 LARGEST GRAD (eV/A)  : 8.242e-02
 LARGEST GRAD (eV/A)  : 8.216e-02
 LARGEST GRAD (eV/A)  : 8.219e-02
 LARGEST GRAD (eV/A)  : 8.193e-02
 LARGEST GRAD (eV/A)  : 8.196e-02
 LARGEST GRAD (eV/A)  : 8.161e-02
 LARGEST GRAD (eV/A)  : 8.169e-02
 LARGEST GRAD (eV/A)  : 8.125e-02
 LARGEST GRAD (eV/A)  : 8.140e-02
 LARGEST GRAD (eV/A)  : 8.095e-02
 LARGEST GRAD (eV/A)  : 8.084e-02
 LARGEST GRAD (eV/A)  : 8.065e-02
 LARGEST GRAD (eV/A)  : 8.049e-02
 LARGEST GRAD (eV/A)  : 7.998e-02
 LARGEST GRAD (eV/A)  : 7.998e-02
 LARGEST GRAD (eV/A)  : 7.943e-02
 LARGEST GRAD (eV/A)  : 7.936e-02
 LARGEST GRAD (eV/A)  : 7.882e-02
 LARGEST GRAD (eV/A)  : 7.856e-02
 LARGEST GRAD (eV/A)  : 7.813e-02
 LARGEST GRAD (eV/A)  : 7.787e-02
 LARGEST GRAD (eV/A)  : 7.706e-02
 LARGEST GRAD (eV/A)  : 7.696e-02
 LARGEST GRAD (eV/A)  : 7.595e-02
 LARGEST GRAD (eV/A)  : 7.567e-02
 LARGEST GRAD (eV/A)  : 7.498e-02
 LARGEST GRAD (eV/A)  : 7.420e-02
 LARGEST GRAD (eV/A)  : 7.359e-02
 LARGEST GRAD (eV/A)  : 7.277e-02
 LARGEST GRAD (eV/A)  : 7.199e-02
 LARGEST GRAD (eV/A)  : 7.087e-02
 LARGEST GRAD (eV/A)  : 6.990e-02
 LARGEST GRAD (eV/A)  : 6.892e-02
 LARGEST GRAD (eV/A)  : 6.763e-02
 LARGEST GRAD (eV/A)  : 6.622e-02
 LARGEST GRAD (eV/A)  : 6.492e-02
 LARGEST GRAD (eV/A)  : 6.385e-02
 LARGEST GRAD (eV/A)  : 6.106e-02
 LARGEST GRAD (eV/A)  : 6.000e-02
 LARGEST GRAD (eV/A)  : 5.643e-02
 LARGEST GRAD (eV/A)  : 3.736e-02

In CG, the largest gradient will jump like zig-zag

 LARGEST GRAD (eV/A)  : 3.348e-01
 LARGEST GRAD (eV/A)  : 6.110e-01
 LARGEST GRAD (eV/A)  : 1.350e+00
 LARGEST GRAD (eV/A)  : 5.196e-01
 LARGEST GRAD (eV/A)  : 6.134e-01
 LARGEST GRAD (eV/A)  : 3.508e-01
 LARGEST GRAD (eV/A)  : 2.633e-01
 LARGEST GRAD (eV/A)  : 1.795e-01
 LARGEST GRAD (eV/A)  : 3.730e-01
 LARGEST GRAD (eV/A)  : 2.007e-01
 LARGEST GRAD (eV/A)  : 2.895e-01
 LARGEST GRAD (eV/A)  : 2.321e-01
 LARGEST GRAD (eV/A)  : 2.972e-01
 LARGEST GRAD (eV/A)  : 2.196e-01
 LARGEST GRAD (eV/A)  : 2.959e-01
 LARGEST GRAD (eV/A)  : 1.859e-01
 LARGEST GRAD (eV/A)  : 2.837e-01
 LARGEST GRAD (eV/A)  : 2.048e-01
 LARGEST GRAD (eV/A)  : 2.540e-01
 LARGEST GRAD (eV/A)  : 1.838e-01
 LARGEST GRAD (eV/A)  : 1.648e-01
 LARGEST GRAD (eV/A)  : 1.086e-01
 LARGEST GRAD (eV/A)  : 1.655e-01
 LARGEST GRAD (eV/A)  : 9.874e-02
 LARGEST GRAD (eV/A)  : 1.113e-01
 LARGEST GRAD (eV/A)  : 1.212e-01
 LARGEST GRAD (eV/A)  : 1.754e-01
 LARGEST GRAD (eV/A)  : 9.142e-02
 LARGEST GRAD (eV/A)  : 1.666e-01
 LARGEST GRAD (eV/A)  : 1.210e-01
 LARGEST GRAD (eV/A)  : 1.553e-01
 LARGEST GRAD (eV/A)  : 1.628e-01
 LARGEST GRAD (eV/A)  : 2.205e-01
 LARGEST GRAD (eV/A)  : 1.313e-01
 LARGEST GRAD (eV/A)  : 1.895e-01
 LARGEST GRAD (eV/A)  : 7.684e-02
 LARGEST GRAD (eV/A)  : 1.925e-01
 LARGEST GRAD (eV/A)  : 5.456e-02
 LARGEST GRAD (eV/A)  : 1.570e-01
 LARGEST GRAD (eV/A)  : 6.026e-02
 LARGEST GRAD (eV/A)  : 1.321e-01
 LARGEST GRAD (eV/A)  : 6.390e-02
 LARGEST GRAD (eV/A)  : 1.176e-01
 LARGEST GRAD (eV/A)  : 5.683e-02
 LARGEST GRAD (eV/A)  : 1.417e-01
 LARGEST GRAD (eV/A)  : 4.094e-02

Two of which will converge. but the relax performance looks poor.

Expected behavior

The relax process need to be more efficient and the relax trajectory should be more normal.

To Reproduce

Run the example above by BFGS or CG (CG_BFGS and FIRE do not try) by using scf_thr 1e-6 and force_thr_ev 0.05 and LCAO-std basis set.

Environment

• ABACUS version: 3.4.1 Commit: 77f178d (Thu Oct 26 11:32:59 2023 +0800)
• Dependencies: Intel-oneAPI toolchain

Additional Context

The relax ( and cell-relax ) module in ABACUS should be a widely-used module, which need more attention to be paid to optimize.

Task list for Issue attackers (only for developers)

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[QuantumMisaka]

Do BFGS relax job in scf_thr 1e=-9, the force will still stuck around 0.07 eV/A

 LARGEST GRAD (eV/A)  : 3.345e-01
 LARGEST GRAD (eV/A)  : 1.067e+00
 LARGEST GRAD (eV/A)  : 2.098e+00
 LARGEST GRAD (eV/A)  : 7.058e-01
 LARGEST GRAD (eV/A)  : 3.463e-01
 LARGEST GRAD (eV/A)  : 4.962e-01
 LARGEST GRAD (eV/A)  : 3.208e-01
 LARGEST GRAD (eV/A)  : 4.341e-01
 LARGEST GRAD (eV/A)  : 3.225e-01
 LARGEST GRAD (eV/A)  : 3.729e-01
 LARGEST GRAD (eV/A)  : 2.563e-01
 LARGEST GRAD (eV/A)  : 4.446e-01
 LARGEST GRAD (eV/A)  : 3.100e+00
 LARGEST GRAD (eV/A)  : 4.430e-01
 LARGEST GRAD (eV/A)  : 2.373e-01
 LARGEST GRAD (eV/A)  : 1.850e-01
 LARGEST GRAD (eV/A)  : 3.818e-01
 LARGEST GRAD (eV/A)  : 4.805e-01
 LARGEST GRAD (eV/A)  : 1.966e-01
 LARGEST GRAD (eV/A)  : 4.681e-01
 LARGEST GRAD (eV/A)  : 1.951e-01
 LARGEST GRAD (eV/A)  : 1.247e-01
 LARGEST GRAD (eV/A)  : 1.490e-01
 LARGEST GRAD (eV/A)  : 2.107e-01
 LARGEST GRAD (eV/A)  : 1.276e-01
 LARGEST GRAD (eV/A)  : 8.564e-02
 LARGEST GRAD (eV/A)  : 1.802e-01
 LARGEST GRAD (eV/A)  : 8.477e-02
 LARGEST GRAD (eV/A)  : 9.499e-02
 LARGEST GRAD (eV/A)  : 7.585e-02
 LARGEST GRAD (eV/A)  : 8.265e-02
 LARGEST GRAD (eV/A)  : 7.574e-02
 LARGEST GRAD (eV/A)  : 9.180e-02
 LARGEST GRAD (eV/A)  : 9.516e-02
 LARGEST GRAD (eV/A)  : 7.677e-02
 LARGEST GRAD (eV/A)  : 2.473e+00
 LARGEST GRAD (eV/A)  : 1.393e+00
 LARGEST GRAD (eV/A)  : 7.671e-02
 LARGEST GRAD (eV/A)  : 7.668e-02
 LARGEST GRAD (eV/A)  : 7.666e-02
 LARGEST GRAD (eV/A)  : 7.664e-02
 LARGEST GRAD (eV/A)  : 7.662e-02
 LARGEST GRAD (eV/A)  : 7.662e-02
 LARGEST GRAD (eV/A)  : 7.660e-02
 LARGEST GRAD (eV/A)  : 7.659e-02
 LARGEST GRAD (eV/A)  : 7.658e-02
 LARGEST GRAD (eV/A)  : 7.656e-02
 LARGEST GRAD (eV/A)  : 7.654e-02
 LARGEST GRAD (eV/A)  : 7.653e-02
 LARGEST GRAD (eV/A)  : 7.652e-02
 LARGEST GRAD (eV/A)  : 7.650e-02
 LARGEST GRAD (eV/A)  : 7.649e-02
 LARGEST GRAD (eV/A)  : 7.646e-02
 LARGEST GRAD (eV/A)  : 7.645e-02
 LARGEST GRAD (eV/A)  : 7.643e-02
 LARGEST GRAD (eV/A)  : 7.641e-02
 LARGEST GRAD (eV/A)  : 7.638e-02
 LARGEST GRAD (eV/A)  : 7.637e-02
 LARGEST GRAD (eV/A)  : 7.634e-02
 LARGEST GRAD (eV/A)  : 7.631e-02
 LARGEST GRAD (eV/A)  : 7.630e-02
 LARGEST GRAD (eV/A)  : 7.626e-02
 LARGEST GRAD (eV/A)  : 7.623e-02
 LARGEST GRAD (eV/A)  : 7.621e-02
 LARGEST GRAD (eV/A)  : 7.616e-02
 LARGEST GRAD (eV/A)  : 7.613e-02
 LARGEST GRAD (eV/A)  : 7.609e-02
 LARGEST GRAD (eV/A)  : 7.603e-02
 LARGEST GRAD (eV/A)  : 7.600e-02
 LARGEST GRAD (eV/A)  : 7.594e-02
 LARGEST GRAD (eV/A)  : 7.589e-02
 LARGEST GRAD (eV/A)  : 7.584e-02
 LARGEST GRAD (eV/A)  : 7.577e-02
 LARGEST GRAD (eV/A)  : 7.570e-02
 LARGEST GRAD (eV/A)  : 7.564e-02
 LARGEST GRAD (eV/A)  : 7.555e-02
 LARGEST GRAD (eV/A)  : 7.547e-02
 LARGEST GRAD (eV/A)  : 7.538e-02
 LARGEST GRAD (eV/A)  : 7.527e-02
 LARGEST GRAD (eV/A)  : 7.517e-02
 LARGEST GRAD (eV/A)  : 7.505e-02
 LARGEST GRAD (eV/A)  : 7.492e-02
 LARGEST GRAD (eV/A)  : 7.478e-02
 LARGEST GRAD (eV/A)  : 7.463e-02
 LARGEST GRAD (eV/A)  : 7.446e-02
 LARGEST GRAD (eV/A)  : 7.427e-02
 LARGEST GRAD (eV/A)  : 7.410e-02
 LARGEST GRAD (eV/A)  : 7.385e-02
 LARGEST GRAD (eV/A)  : 7.363e-02
 LARGEST GRAD (eV/A)  : 7.339e-02
 LARGEST GRAD (eV/A)  : 7.307e-02
 LARGEST GRAD (eV/A)  : 7.282e-02
 LARGEST GRAD (eV/A)  : 7.246e-02
 LARGEST GRAD (eV/A)  : 7.208e-02

Just make sure that scf_thr 1e-6 is enough

Also, change symmetry 1 to symmetry 0 will change nothing

[QuantumMisaka]

In VASP BFGS calculation, this structure will reach relax converge in 3 ion steps:

 FORCES acting on ions
 POSITION                                       TOTAL-FORCE (eV/Angst)
  FORCES: max atom, RMS     0.055728    0.017103
  FORCE total and by dimension    0.295731    0.055325
  FORCE on cell =-STRESS in cart. coord.  units (eV):
 FORCES acting on ions
 POSITION                                       TOTAL-FORCE (eV/Angst)
  FORCES: max atom, RMS     0.113154    0.036109
  FORCE total and by dimension    0.624383    0.111863
  FORCE on cell =-STRESS in cart. coord.  units (eV):
 FORCES acting on ions
 POSITION                                       TOTAL-FORCE (eV/Angst)
  FORCES: max atom, RMS     0.036436    0.011976
  FORCE total and by dimension    0.207087    0.033406

and give the OSZICAR:

       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.111044752537E+05    0.11104E+05   -0.71272E+05 36544   0.113E+03
DAV:   2    -0.129115867637E+04   -0.12396E+05   -0.11969E+05 42616   0.303E+02
DAV:   3    -0.250675539361E+04   -0.12156E+04   -0.12073E+04 42592   0.981E+01
DAV:   4    -0.253047593990E+04   -0.23721E+02   -0.23629E+02 43832   0.149E+01
DAV:   5    -0.253108436381E+04   -0.60842E+00   -0.60763E+00 43672   0.218E+00
DAV:   6    -0.253110744382E+04   -0.23080E-01   -0.23065E-01 44016   0.417E-01
DAV:   7    -0.253110852668E+04   -0.10829E-02   -0.10825E-02 43712   0.817E-02
DAV:   8    -0.253110858383E+04   -0.57150E-04   -0.57136E-04 43920   0.185E-02
DAV:   9    -0.253110858701E+04   -0.31857E-05   -0.31859E-05 36128   0.409E-03
DAV:  10    -0.253110858720E+04   -0.18560E-06   -0.18507E-06 31072   0.125E-03
DAV:  11    -0.253110858724E+04   -0.43277E-07   -0.43645E-07 29016   0.566E-04    0.143E+02
RMM:  12    -0.141957724938E+04    0.11115E+04   -0.18044E+03 35072   0.385E+01    0.522E+01
RMM:  13    -0.161745766823E+04   -0.19788E+03   -0.45627E+02 35072   0.184E+01    0.392E+01
RMM:  14    -0.166908732821E+04   -0.51630E+02   -0.45380E+01 35080   0.703E+00    0.309E+01
RMM:  15    -0.198416107407E+04   -0.31507E+03   -0.18852E+02 35083   0.137E+01    0.214E+01
RMM:  16    -0.206356940629E+04   -0.79408E+02   -0.55566E+01 35072   0.575E+00    0.161E+01
RMM:  17    -0.219660301214E+04   -0.13303E+03   -0.12342E+02 38520   0.764E+00    0.132E+01
RMM:  18    -0.230535109030E+04   -0.10875E+03   -0.10694E+02 38353   0.660E+00    0.998E+00
RMM:  19    -0.231744593866E+04   -0.12095E+02   -0.10157E+01 35072   0.257E+00    0.563E+00
RMM:  20    -0.232194069197E+04   -0.44948E+01   -0.93043E+00 35072   0.241E+00    0.231E+00
RMM:  21    -0.232367217336E+04   -0.17315E+01   -0.13205E+00 35072   0.841E-01    0.171E+00
RMM:  22    -0.232376616621E+04   -0.93993E-01   -0.37660E-01 35074   0.530E-01    0.766E-01
RMM:  23    -0.232387026911E+04   -0.10410E+00   -0.99520E-02 35618   0.223E-01    0.520E-01
RMM:  24    -0.232389610032E+04   -0.25831E-01   -0.59522E-02 35074   0.192E-01    0.140E-01
RMM:  25    -0.232391993516E+04   -0.23835E-01   -0.37771E-02 35072   0.160E-01    0.314E-01
RMM:  26    -0.232392869108E+04   -0.87559E-02   -0.11297E-02 35072   0.909E-02    0.151E-01
RMM:  27    -0.232393635345E+04   -0.76624E-02   -0.13186E-02 35078   0.994E-02    0.111E-01
RMM:  28    -0.232393938361E+04   -0.30302E-02   -0.31860E-03 35072   0.472E-02    0.855E-02
RMM:  29    -0.232394098877E+04   -0.16052E-02   -0.23302E-03 35072   0.390E-02    0.150E-02
RMM:  30    -0.232394150325E+04   -0.51448E-03   -0.71859E-04 35072   0.215E-02    0.231E-02
RMM:  31    -0.232394183268E+04   -0.32943E-03   -0.24795E-04 34322   0.112E-02    0.513E-03
RMM:  32    -0.232394199675E+04   -0.16407E-03   -0.10796E-04 30900   0.696E-03    0.535E-03
RMM:  33    -0.232394207639E+04   -0.79638E-04   -0.49237E-05 29077   0.435E-03    0.278E-03
RMM:  34    -0.232394209274E+04   -0.16352E-04   -0.16483E-05 27766   0.249E-03    0.133E-03
RMM:  35    -0.232394209544E+04   -0.26994E-05   -0.59656E-06 23213   0.164E-03
   1 F= -.23541283E+04 E0= -.23541283E+04  d E =-.235413E+04  mag=     1.0000
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.232394144416E+04    0.64858E-03   -0.67939E-01 40264   0.869E-01    0.145E-01
RMM:   2    -0.232394255829E+04   -0.11141E-02   -0.17173E-02 35072   0.134E-01    0.968E-02
RMM:   3    -0.232394241914E+04    0.13915E-03   -0.14165E-03 35072   0.403E-02    0.681E-02
RMM:   4    -0.232394224672E+04    0.17242E-03   -0.62785E-04 35072   0.231E-02    0.250E-02
RMM:   5    -0.232394223871E+04    0.80124E-05   -0.84016E-05 34066   0.888E-03    0.116E-02
RMM:   6    -0.232394222817E+04    0.10538E-04   -0.37925E-05 31503   0.478E-03    0.693E-03
RMM:   7    -0.232394222682E+04    0.13482E-05   -0.10649E-05 24495   0.236E-03
   2 F= -.23541279E+04 E0= -.23541279E+04  d E =0.460535E-03  mag=     1.0000
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.232394437839E+04   -0.21502E-02   -0.26833E-01 39960   0.548E-01    0.974E-02
RMM:   2    -0.232394468684E+04   -0.30846E-03   -0.74921E-03 35072   0.866E-02    0.682E-02
RMM:   3    -0.232394453561E+04    0.15124E-03   -0.66498E-04 35072   0.278E-02    0.437E-02
RMM:   4    -0.232394443180E+04    0.10380E-03   -0.36125E-04 35072   0.167E-02    0.133E-02
RMM:   5    -0.232394442295E+04    0.88548E-05   -0.37261E-05 33103   0.597E-03    0.836E-03
RMM:   6    -0.232394441086E+04    0.12090E-04   -0.26115E-05 30307   0.366E-03    0.485E-03
RMM:   7    -0.232394440963E+04    0.12245E-05   -0.62778E-06 22612   0.193E-03
   3 F= -.23541302E+04 E0= -.23541302E+04  d E =-.234615E-02  mag=     1.0000

with the INCAR below

SYSTEM = AuPdO
#ISYM = 0 # -1 0 2
#SYMPREC=2e-5  # 1e-4 can have chemical symmetry
ISTART = 0       ! 0 = new job, 1 = restart
ISPIN  = 2       ! spin polarisation 1 = no 2 = yes
PREC = Accurate     ! [Low/Medium/High/Accurate]
#MAGMOM = 
#LORBIT = 11 # L-DOS
ENCUT = 450     ! energy cutoff
EDIFF  = 5.0E-6 ! [Global break cond. for the elec. SC-loop] Energy
EDIFFG = -0.05  ! convergence criterion for forces
NELM   =  300 ! max iteraci v SC loop
NELMIN = 4        ! min # iterations in SC loop
NELMDL = -11 # from lasphub.com
ISIF   = 2       ! [Stress tensor, 0 = not, 3 = relax latt+ions] p. 60
#NWRITE = 1       ! how much is written out
LCHARG = .False.  ! write restart charge file
LAECHG = .False.
LWAVE  = .False.  ! write restart wf file
ISMEAR = 0; SIGMA = 0.05  #-5 for accurate total energy and DOS 0 for large cell 1 for metal
NSW = 300       ! max # steps
#LREAL = A    ! aproximace, T zpomaluje, ale presnejsi
IBRION = 1        ! 0 MD 1 Brodyn (opt,TS) 2 CG (opt)  3 damped MD(opt) 5  FC 
#POTIM = 0.3        ! ion step size/ time step (fs) for MD
#NFREE = 2
#IALGO  = 38      ! RMM-DIIS algorithm for electrons (Davidson: 38)
ALGO=Fast
#LASPH = .TRUE.    ! non-spherical contributions. neccessary for vdw
NCORE   = 16       ! adjust to number of processors;  best on berni up to 8 CPUs
GGA = PE
IVDW = 12

[QuantumMisaka]

Notice that VASP result will give 1.0 TMAG, so the ABACUS calculation result may be not accurate.

I'm checking on it

[QuantumMisaka]

Notice that VASP result will give 1.0 TMAG, so the ABACUS calculation result may be not accurate.

I'm checking on it

Update: Pd will have 0.7 magnetic moment, Au will have 0.01, which will lead to 0.25 eV more stable.
And the max-force trajectory is much shorter, but still have 40 ion steps

 LARGEST GRAD (eV/A)  : 3.268e-01
 LARGEST GRAD (eV/A)  : 1.008e+00
 LARGEST GRAD (eV/A)  : 1.787e+00
 LARGEST GRAD (eV/A)  : 6.366e-01
 LARGEST GRAD (eV/A)  : 3.489e-01
 LARGEST GRAD (eV/A)  : 5.004e-01
 LARGEST GRAD (eV/A)  : 4.162e-01
 LARGEST GRAD (eV/A)  : 3.855e-01
 LARGEST GRAD (eV/A)  : 3.058e-01
 LARGEST GRAD (eV/A)  : 3.242e-01
 LARGEST GRAD (eV/A)  : 2.319e-01
 LARGEST GRAD (eV/A)  : 3.525e-01
 LARGEST GRAD (eV/A)  : 3.108e+00
 LARGEST GRAD (eV/A)  : 3.511e-01
 LARGEST GRAD (eV/A)  : 2.127e-01
 LARGEST GRAD (eV/A)  : 1.271e-01
 LARGEST GRAD (eV/A)  : 2.532e-01
 LARGEST GRAD (eV/A)  : 4.176e-01
 LARGEST GRAD (eV/A)  : 2.420e-01
 LARGEST GRAD (eV/A)  : 4.054e-01
 LARGEST GRAD (eV/A)  : 2.045e-01
 LARGEST GRAD (eV/A)  : 1.398e-01
 LARGEST GRAD (eV/A)  : 1.842e-01
 LARGEST GRAD (eV/A)  : 1.554e-01
 LARGEST GRAD (eV/A)  : 1.389e-01
 LARGEST GRAD (eV/A)  : 1.869e-01
 LARGEST GRAD (eV/A)  : 1.844e-01
 LARGEST GRAD (eV/A)  : 8.738e-02
 LARGEST GRAD (eV/A)  : 9.268e-02
 LARGEST GRAD (eV/A)  : 8.024e-02
 LARGEST GRAD (eV/A)  : 1.106e-01
 LARGEST GRAD (eV/A)  : 9.429e-02
 LARGEST GRAD (eV/A)  : 8.918e-02
 LARGEST GRAD (eV/A)  : 6.149e-02
 LARGEST GRAD (eV/A)  : 1.085e-01
 LARGEST GRAD (eV/A)  : 1.517e+00
 LARGEST GRAD (eV/A)  : 2.330e-01
 LARGEST GRAD (eV/A)  : 8.239e-02
 LARGEST GRAD (eV/A)  : 5.322e-02
 LARGEST GRAD (eV/A)  : 4.878e-02

Also is less efficient.

[LiuXiaohui123321]

Notice that VASP result will give 1.0 TMAG, so the ABACUS calculation result may be not accurate.
I'm checking on it

Update: Pd will have 0.7 magnetic moment, Au will have 0.01, which will lead to 0.25 eV more stable. And the max-force trajectory is much shorter, but still have 40 ion steps

 LARGEST GRAD (eV/A)  : 3.268e-01
 LARGEST GRAD (eV/A)  : 1.008e+00
 LARGEST GRAD (eV/A)  : 1.787e+00
 LARGEST GRAD (eV/A)  : 6.366e-01
 LARGEST GRAD (eV/A)  : 3.489e-01
 LARGEST GRAD (eV/A)  : 5.004e-01
 LARGEST GRAD (eV/A)  : 4.162e-01
 LARGEST GRAD (eV/A)  : 3.855e-01
 LARGEST GRAD (eV/A)  : 3.058e-01
 LARGEST GRAD (eV/A)  : 3.242e-01
 LARGEST GRAD (eV/A)  : 2.319e-01
 LARGEST GRAD (eV/A)  : 3.525e-01
 LARGEST GRAD (eV/A)  : 3.108e+00
 LARGEST GRAD (eV/A)  : 3.511e-01
 LARGEST GRAD (eV/A)  : 2.127e-01
 LARGEST GRAD (eV/A)  : 1.271e-01
 LARGEST GRAD (eV/A)  : 2.532e-01
 LARGEST GRAD (eV/A)  : 4.176e-01
 LARGEST GRAD (eV/A)  : 2.420e-01
 LARGEST GRAD (eV/A)  : 4.054e-01
 LARGEST GRAD (eV/A)  : 2.045e-01
 LARGEST GRAD (eV/A)  : 1.398e-01
 LARGEST GRAD (eV/A)  : 1.842e-01
 LARGEST GRAD (eV/A)  : 1.554e-01
 LARGEST GRAD (eV/A)  : 1.389e-01
 LARGEST GRAD (eV/A)  : 1.869e-01
 LARGEST GRAD (eV/A)  : 1.844e-01
 LARGEST GRAD (eV/A)  : 8.738e-02
 LARGEST GRAD (eV/A)  : 9.268e-02
 LARGEST GRAD (eV/A)  : 8.024e-02
 LARGEST GRAD (eV/A)  : 1.106e-01
 LARGEST GRAD (eV/A)  : 9.429e-02
 LARGEST GRAD (eV/A)  : 8.918e-02
 LARGEST GRAD (eV/A)  : 6.149e-02
 LARGEST GRAD (eV/A)  : 1.085e-01
 LARGEST GRAD (eV/A)  : 1.517e+00
 LARGEST GRAD (eV/A)  : 2.330e-01
 LARGEST GRAD (eV/A)  : 8.239e-02
 LARGEST GRAD (eV/A)  : 5.322e-02
 LARGEST GRAD (eV/A)  : 4.878e-02

Also is less efficient.

Thanks for your feedback! Which method do you use here, CG or BFGS? And how is the initial magnetic moment set?

[QuantumMisaka]

@LiuXiaohui123321 In this result above, method is BFGS, and initial magnetic moment for Pd is 2.0 for others is 0.0. I have also checked that set 1.0 magmom for all atom, the magnetic result is same like the former result, which is:

 -------------------------------------------
 STEP OF ION RELAXATION : 40
 -------------------------------------------
 DONE(2.774e+04  SEC) : INIT SCF
 ITER   TMAG      AMAG      ETOT(eV)       EDIFF(eV)      DRHO       TIME(s)    
 GE1    1.00e+00  1.04e+00  -1.059774e+05  0.000000e+00   2.432e-04  3.113e+01  
 GE2    1.00e+00  1.04e+00  -1.059774e+05  6.694524e-04   1.945e-04  3.049e+01  
 GE3    1.00e+00  1.04e+00  -1.059774e+05  -6.015314e-05  7.132e-05  3.057e+01  
 GE4    1.00e+00  1.04e+00  -1.059774e+05  7.306524e-05   5.039e-05  3.051e+01  
 GE5    1.00e+00  1.04e+00  -1.059774e+05  3.698058e-05   3.519e-05  3.052e+01  
 GE6    1.00e+00  1.04e+00  -1.059774e+05  6.778750e-05   2.872e-05  3.052e+01  
 GE7    1.00e+00  1.04e+00  -1.059774e+05  2.277075e-05   1.852e-05  3.059e+01  
 GE8    1.00e+00  1.04e+00  -1.059774e+05  8.923053e-06   1.368e-05  3.051e+01  
 GE9    1.00e+00  1.04e+00  -1.059774e+05  9.621422e-06   1.083e-05  3.050e+01  
 GE10   1.00e+00  1.04e+00  -1.059774e+05  -1.992945e-06  6.261e-06  3.053e+01  
 GE11   1.00e+00  1.04e+00  -1.059774e+05  -1.517920e-06  4.342e-06  3.061e+01  
 GE12   1.00e+00  1.04e+00  -1.059774e+05  -5.196146e-06  3.732e-06  3.052e+01  
 GE13   1.00e+00  1.04e+00  -1.059774e+05  -3.643405e-06  1.979e-06  3.051e+01  
 GE14   1.00e+00  1.04e+00  -1.059774e+05  -2.051438e-06  1.216e-06  3.050e+01  
 GE15   1.00e+00  1.04e+00  -1.059774e+05  -2.930299e-06  7.959e-07  3.088e+01  
----------------------------------------------------------------
TOTAL-STRESS (KBAR)                                           
----------------------------------------------------------------
       -7.0268104057        -0.3522121371         0.5387279443
       -0.3522121371       -10.1594983307         1.2488267295
        0.5387279443         1.2488267295        -8.0055695804
----------------------------------------------------------------
 ETOT DIFF (eV)       : -2.938e-03
 LARGEST GRAD (eV/A)  : 4.878e-02

And a also checked CG: which give the largest gradient below

 LARGEST GRAD (eV/A)  : 3.268e-01
 LARGEST GRAD (eV/A)  : 5.719e-01
 LARGEST GRAD (eV/A)  : 1.272e+00
 LARGEST GRAD (eV/A)  : 4.897e-01
 LARGEST GRAD (eV/A)  : 5.692e-01
 LARGEST GRAD (eV/A)  : 3.383e-01
 LARGEST GRAD (eV/A)  : 2.476e-01
 LARGEST GRAD (eV/A)  : 1.740e-01
 LARGEST GRAD (eV/A)  : 3.807e-01
 LARGEST GRAD (eV/A)  : 2.505e-01
 LARGEST GRAD (eV/A)  : 3.665e-01
 LARGEST GRAD (eV/A)  : 2.816e-01
 LARGEST GRAD (eV/A)  : 2.267e-01
 LARGEST GRAD (eV/A)  : 1.642e-01
 LARGEST GRAD (eV/A)  : 3.694e-01
 LARGEST GRAD (eV/A)  : 2.791e-01
 LARGEST GRAD (eV/A)  : 2.951e-01
 LARGEST GRAD (eV/A)  : 1.503e-01
 LARGEST GRAD (eV/A)  : 2.715e-01
 LARGEST GRAD (eV/A)  : 1.829e-01
 LARGEST GRAD (eV/A)  : 2.211e-01
 LARGEST GRAD (eV/A)  : 1.645e-01
 LARGEST GRAD (eV/A)  : 1.798e-01
 LARGEST GRAD (eV/A)  : 1.654e-01
 LARGEST GRAD (eV/A)  : 2.003e-01
 LARGEST GRAD (eV/A)  : 9.549e-02
 LARGEST GRAD (eV/A)  : 1.808e-01
 LARGEST GRAD (eV/A)  : 1.137e-01
 LARGEST GRAD (eV/A)  : 1.609e-01
 LARGEST GRAD (eV/A)  : 1.352e-01
 LARGEST GRAD (eV/A)  : 2.023e-01
 LARGEST GRAD (eV/A)  : 1.145e-01
 LARGEST GRAD (eV/A)  : 2.159e-01
 LARGEST GRAD (eV/A)  : 1.379e-01
 LARGEST GRAD (eV/A)  : 1.607e-01
 LARGEST GRAD (eV/A)  : 1.029e-01
 LARGEST GRAD (eV/A)  : 2.435e-01
 LARGEST GRAD (eV/A)  : 7.601e-02
 LARGEST GRAD (eV/A)  : 1.376e-01
 LARGEST GRAD (eV/A)  : 5.464e-02
 LARGEST GRAD (eV/A)  : 1.115e-01
 LARGEST GRAD (eV/A)  : 5.105e-02
 LARGEST GRAD (eV/A)  : 1.239e-01
 LARGEST GRAD (eV/A)  : 4.774e-02

And magnetic moment is the same, TMAG=1.00, AMAG=1.04, MAG for Pd is around 0.7

[LiuXiaohui123321]

I notice that the input structure you are using here is optimized by VASP. Is it possible that both VASP and ABACUS start from the initial structure.

[QuantumMisaka]

I notice that the input structure you are using here is optimized by VASP. Is it possible that both VASP and ABACUS start from the initial structure.

Good point, I will try it

[QuantumMisaka]

Structural relaxation from initial structure is doing now:

STRU.zip

One thing to notice is that the BFGS trajectory is also weird, which largest gradient is stuck in 0.89 eV/Ang and BFGS trust radius is stuck around 2e-5

 LARGEST GRAD (eV/A)  : 7.892e+00
 BFGS TRUST (Bohr)    : 5.000e-01
--
 LARGEST GRAD (eV/A)  : 5.299e+00
 BFGS TRUST (Bohr)    : 6.759e-01
--
 LARGEST GRAD (eV/A)  : 1.857e+00
 BFGS TRUST (Bohr)    : 4.869e-01
--
 LARGEST GRAD (eV/A)  : 3.025e+00
 BFGS TRUST (Bohr)    : 5.574e-01
--
 LARGEST GRAD (eV/A)  : 2.419e+00
 BFGS TRUST (Bohr)    : 8.000e-01
--
 LARGEST GRAD (eV/A)  : 6.775e+00
 BFGS TRUST (Bohr)    : 2.622e-01
--
 LARGEST GRAD (eV/A)  : 1.479e+00
 BFGS TRUST (Bohr)    : 3.492e-01
--
 LARGEST GRAD (eV/A)  : 1.440e+00
 BFGS TRUST (Bohr)    : 3.001e-01
--
 LARGEST GRAD (eV/A)  : 1.147e+00
 BFGS TRUST (Bohr)    : 4.502e-01
--
 LARGEST GRAD (eV/A)  : 1.120e+00
 BFGS TRUST (Bohr)    : 6.752e-01
--
 LARGEST GRAD (eV/A)  : 1.542e+00
 BFGS TRUST (Bohr)    : 8.000e-01
--
 LARGEST GRAD (eV/A)  : 8.945e-01
 BFGS TRUST (Bohr)    : 8.000e-01
--
 LARGEST GRAD (eV/A)  : 1.005e+01
 BFGS TRUST (Bohr)    : 1.000e-05
--
 LARGEST GRAD (eV/A)  : 8.937e-01
 BFGS TRUST (Bohr)    : 1.100e-05
--
 LARGEST GRAD (eV/A)  : 8.936e-01
 BFGS TRUST (Bohr)    : 1.210e-05
--
 LARGEST GRAD (eV/A)  : 8.940e-01
 BFGS TRUST (Bohr)    : 1.331e-05
--
 LARGEST GRAD (eV/A)  : 8.926e-01
 BFGS TRUST (Bohr)    : 1.464e-05
--
 LARGEST GRAD (eV/A)  : 8.941e-01
 BFGS TRUST (Bohr)    : 1.611e-05
--
 LARGEST GRAD (eV/A)  : 8.921e-01
 BFGS TRUST (Bohr)    : 1.772e-05
--
 LARGEST GRAD (eV/A)  : 8.933e-01
 BFGS TRUST (Bohr)    : 1.949e-05
--
 LARGEST GRAD (eV/A)  : 8.920e-01
 BFGS TRUST (Bohr)    : 2.144e-05
--
 LARGEST GRAD (eV/A)  : 8.933e-01
 BFGS TRUST (Bohr)    : 2.358e-05
--
 LARGEST GRAD (eV/A)  : 8.921e-01
 BFGS TRUST (Bohr)    : 2.594e-05
--
 LARGEST GRAD (eV/A)  : 8.926e-01
 BFGS TRUST (Bohr)    : 2.853e-05

Also, CG and CG_BFGS is doing now. All of these calculation are performed 4-6 hours with 64core/1node resource used by OMP_NUM_THREAD=4 mpirun -np 16 abacus

[QuantumMisaka]

Update: This system above is easy to local relax to a bad point which CH3 is planar radical subgroup.

I'll do test calculation in another initial structure which will avoid this problem

[LiuXiaohui123321]

Update: This system above is easy to local relax to a bad point which CH3 is planar radical subgroup.

I'll do test calculation in another initial structure which will avoid this problem

For the system above, how about the convergence efficiency of relaxation calculation with ABACUS and VASP?

[QuantumMisaka]

Update: This system above is easy to local relax to a bad point which CH3 is planar radical subgroup.
I'll do test calculation in another initial structure which will avoid this problem

For the system above, how about the convergence efficiency of relaxation calculation with ABACUS and VASP?

Until now, VASP calculation have the max force below:

  FORCES: max atom, RMS     8.885393    0.902188
  FORCES: max atom, RMS    12.764061    1.476579
  FORCES: max atom, RMS    11.198800    1.002815
  FORCES: max atom, RMS     4.375970    0.457471
  FORCES: max atom, RMS     3.452163    0.346728
  FORCES: max atom, RMS     8.751841    0.768145
  FORCES: max atom, RMS     3.380383    0.302785
  FORCES: max atom, RMS     2.437614    0.334531
  FORCES: max atom, RMS     1.091969    0.129793
  FORCES: max atom, RMS     1.806362    0.292143
  FORCES: max atom, RMS     0.535237    0.080074
  FORCES: max atom, RMS     0.847452    0.133920
  FORCES: max atom, RMS     0.459170    0.063707
  FORCES: max atom, RMS     0.427012    0.069064
  FORCES: max atom, RMS     0.412997    0.057825
  FORCES: max atom, RMS     0.380007    0.061268
  FORCES: max atom, RMS     0.376762    0.053666
  FORCES: max atom, RMS     0.402288    0.055509

And in ABACUS BFGS:

 LARGEST GRAD (eV/A)  : 7.892e+00
 LARGEST GRAD (eV/A)  : 5.299e+00
 LARGEST GRAD (eV/A)  : 1.857e+00
 LARGEST GRAD (eV/A)  : 3.025e+00
 LARGEST GRAD (eV/A)  : 2.419e+00
 LARGEST GRAD (eV/A)  : 6.775e+00
 LARGEST GRAD (eV/A)  : 1.479e+00
 LARGEST GRAD (eV/A)  : 1.440e+00
 LARGEST GRAD (eV/A)  : 1.147e+00
 LARGEST GRAD (eV/A)  : 1.120e+00
 LARGEST GRAD (eV/A)  : 1.542e+00
 LARGEST GRAD (eV/A)  : 8.945e-01
 LARGEST GRAD (eV/A)  : 1.005e+01
 LARGEST GRAD (eV/A)  : 8.937e-01
 LARGEST GRAD (eV/A)  : 8.936e-01
 LARGEST GRAD (eV/A)  : 8.940e-01
 LARGEST GRAD (eV/A)  : 8.926e-01
 LARGEST GRAD (eV/A)  : 8.941e-01
 LARGEST GRAD (eV/A)  : 8.921e-01
 LARGEST GRAD (eV/A)  : 8.933e-01
 LARGEST GRAD (eV/A)  : 8.920e-01
 LARGEST GRAD (eV/A)  : 8.933e-01
 LARGEST GRAD (eV/A)  : 8.921e-01
 LARGEST GRAD (eV/A)  : 8.926e-01
 LARGEST GRAD (eV/A)  : 8.919e-01
 LARGEST GRAD (eV/A)  : 8.926e-01
 LARGEST GRAD (eV/A)  : 8.919e-01
 LARGEST GRAD (eV/A)  : 8.922e-01
 LARGEST GRAD (eV/A)  : 8.917e-01
 LARGEST GRAD (eV/A)  : 8.920e-01
 LARGEST GRAD (eV/A)  : 8.915e-01
 LARGEST GRAD (eV/A)  : 8.918e-01
 LARGEST GRAD (eV/A)  : 8.914e-01
 LARGEST GRAD (eV/A)  : 8.917e-01
 LARGEST GRAD (eV/A)  : 8.914e-01
 LARGEST GRAD (eV/A)  : 8.916e-01
 LARGEST GRAD (eV/A)  : 8.912e-01
 LARGEST GRAD (eV/A)  : 8.914e-01
 LARGEST GRAD (eV/A)  : 8.910e-01
 LARGEST GRAD (eV/A)  : 8.911e-01
 LARGEST GRAD (eV/A)  : 8.908e-01
 LARGEST GRAD (eV/A)  : 8.909e-01
 LARGEST GRAD (eV/A)  : 8.906e-01
 LARGEST GRAD (eV/A)  : 8.907e-01
 LARGEST GRAD (eV/A)  : 8.904e-01
 LARGEST GRAD (eV/A)  : 8.904e-01
 LARGEST GRAD (eV/A)  : 8.901e-01
 LARGEST GRAD (eV/A)  : 8.900e-01
 LARGEST GRAD (eV/A)  : 8.897e-01
 LARGEST GRAD (eV/A)  : 8.897e-01
 LARGEST GRAD (eV/A)  : 8.894e-01
 LARGEST GRAD (eV/A)  : 8.894e-01
 LARGEST GRAD (eV/A)  : 8.890e-01
 LARGEST GRAD (eV/A)  : 8.889e-01
 LARGEST GRAD (eV/A)  : 8.885e-01
 LARGEST GRAD (eV/A)  : 8.883e-01
 LARGEST GRAD (eV/A)  : 8.880e-01
 LARGEST GRAD (eV/A)  : 8.877e-01
 LARGEST GRAD (eV/A)  : 8.874e-01
 LARGEST GRAD (eV/A)  : 8.870e-01
 LARGEST GRAD (eV/A)  : 8.867e-01
 LARGEST GRAD (eV/A)  : 8.863e-01
 LARGEST GRAD (eV/A)  : 8.857e-01
 LARGEST GRAD (eV/A)  : 8.855e-01
 LARGEST GRAD (eV/A)  : 8.847e-01
 LARGEST GRAD (eV/A)  : 8.844e-01
 LARGEST GRAD (eV/A)  : 8.836e-01
 LARGEST GRAD (eV/A)  : 8.830e-01
 LARGEST GRAD (eV/A)  : 8.820e-01
 LARGEST GRAD (eV/A)  : 8.813e-01
 LARGEST GRAD (eV/A)  : 8.804e-01
 LARGEST GRAD (eV/A)  : 8.794e-01
 LARGEST GRAD (eV/A)  : 8.784e-01
 LARGEST GRAD (eV/A)  : 8.770e-01
 LARGEST GRAD (eV/A)  : 8.760e-01
 LARGEST GRAD (eV/A)  : 8.745e-01
 LARGEST GRAD (eV/A)  : 8.730e-01
 LARGEST GRAD (eV/A)  : 8.712e-01
 LARGEST GRAD (eV/A)  : 8.697e-01
 LARGEST GRAD (eV/A)  : 8.674e-01
 LARGEST GRAD (eV/A)  : 8.650e-01
 LARGEST GRAD (eV/A)  : 8.625e-01
 LARGEST GRAD (eV/A)  : 8.596e-01
 LARGEST GRAD (eV/A)  : 8.565e-01
 LARGEST GRAD (eV/A)  : 8.527e-01
 LARGEST GRAD (eV/A)  : 8.492e-01
 LARGEST GRAD (eV/A)  : 8.444e-01
 LARGEST GRAD (eV/A)  : 8.317e-01
 LARGEST GRAD (eV/A)  : 7.890e-01
 LARGEST GRAD (eV/A)  : 7.403e-01
 LARGEST GRAD (eV/A)  : 8.303e-01
 LARGEST GRAD (eV/A)  : 1.058e+00
 LARGEST GRAD (eV/A)  : 1.389e+00
 LARGEST GRAD (eV/A)  : 3.153e+00
 LARGEST GRAD (eV/A)  : 1.389e+00
 LARGEST GRAD (eV/A)  : 1.320e+00
 LARGEST GRAD (eV/A)  : 1.160e+00
 LARGEST GRAD (eV/A)  : 9.130e-01
 LARGEST GRAD (eV/A)  : 8.069e-01
 LARGEST GRAD (eV/A)  : 8.343e-01
 LARGEST GRAD (eV/A)  : 8.724e-01
 LARGEST GRAD (eV/A)  : 7.382e-01
 LARGEST GRAD (eV/A)  : 5.523e-01
 LARGEST GRAD (eV/A)  : 1.198e+00
 LARGEST GRAD (eV/A)  : 1.314e+00
 LARGEST GRAD (eV/A)  : 4.382e-01
 LARGEST GRAD (eV/A)  : 1.127e+00
 LARGEST GRAD (eV/A)  : 1.348e+00
 LARGEST GRAD (eV/A)  : 5.875e-01
 LARGEST GRAD (eV/A)  : 3.546e-01
 LARGEST GRAD (eV/A)  : 2.031e-01
 LARGEST GRAD (eV/A)  : 3.751e-01
 LARGEST GRAD (eV/A)  : 2.860e-01
 LARGEST GRAD (eV/A)  : 3.234e-01
 LARGEST GRAD (eV/A)  : 3.904e-01
 LARGEST GRAD (eV/A)  : 3.756e-01
 LARGEST GRAD (eV/A)  : 2.030e-01
 LARGEST GRAD (eV/A)  : 4.379e-01
 LARGEST GRAD (eV/A)  : 2.238e-01
 LARGEST GRAD (eV/A)  : 2.228e-01
 LARGEST GRAD (eV/A)  : 2.048e-01
 LARGEST GRAD (eV/A)  : 1.364e-01
 LARGEST GRAD (eV/A)  : 2.351e-01
 LARGEST GRAD (eV/A)  : 1.570e-01
 LARGEST GRAD (eV/A)  : 1.507e-01
 LARGEST GRAD (eV/A)  : 1.625e-01
 LARGEST GRAD (eV/A)  : 1.405e-01
 LARGEST GRAD (eV/A)  : 1.641e-01
 LARGEST GRAD (eV/A)  : 1.291e-01
 LARGEST GRAD (eV/A)  : 1.488e-01
 LARGEST GRAD (eV/A)  : 1.163e-01
 LARGEST GRAD (eV/A)  : 8.147e-02
 LARGEST GRAD (eV/A)  : 1.354e-01
 LARGEST GRAD (eV/A)  : 9.298e-02
 LARGEST GRAD (eV/A)  : 8.719e-02
 LARGEST GRAD (eV/A)  : 8.882e-02
 LARGEST GRAD (eV/A)  : 1.229e-01
 LARGEST GRAD (eV/A)  : 9.660e-02
 LARGEST GRAD (eV/A)  : 6.877e-02
 LARGEST GRAD (eV/A)  : 1.053e-01
 LARGEST GRAD (eV/A)  : 9.307e-02

in CG:

 LARGEST GRAD (eV/A)  : 7.892e+00
 LARGEST GRAD (eV/A)  : 1.256e+01
 LARGEST GRAD (eV/A)  : 4.390e+00
 LARGEST GRAD (eV/A)  : 4.390e+00
 LARGEST GRAD (eV/A)  : 3.027e+00
 LARGEST GRAD (eV/A)  : 2.225e+00
 LARGEST GRAD (eV/A)  : 4.330e+00
 LARGEST GRAD (eV/A)  : 1.705e+00
 LARGEST GRAD (eV/A)  : 1.937e+00
 LARGEST GRAD (eV/A)  : 1.784e+00
 LARGEST GRAD (eV/A)  : 2.591e+00
 LARGEST GRAD (eV/A)  : 1.677e+00
 LARGEST GRAD (eV/A)  : 9.690e-01
 LARGEST GRAD (eV/A)  : 1.248e+00
 LARGEST GRAD (eV/A)  : 1.560e+00
 LARGEST GRAD (eV/A)  : 1.302e+00
 LARGEST GRAD (eV/A)  : 9.348e-01
 LARGEST GRAD (eV/A)  : 9.813e-01
 LARGEST GRAD (eV/A)  : 6.697e-01
 LARGEST GRAD (eV/A)  : 1.415e+00
 LARGEST GRAD (eV/A)  : 1.087e+00
 LARGEST GRAD (eV/A)  : 1.095e+00
 LARGEST GRAD (eV/A)  : 5.859e-01
 LARGEST GRAD (eV/A)  : 1.604e+00
 LARGEST GRAD (eV/A)  : 9.729e-01
 LARGEST GRAD (eV/A)  : 1.086e+00
 LARGEST GRAD (eV/A)  : 1.298e+00
 LARGEST GRAD (eV/A)  : 1.643e+00
 LARGEST GRAD (eV/A)  : 1.460e+00
 LARGEST GRAD (eV/A)  : 1.137e+00
 LARGEST GRAD (eV/A)  : 1.526e+00
 LARGEST GRAD (eV/A)  : 1.138e+00
 LARGEST GRAD (eV/A)  : 8.903e-01
 LARGEST GRAD (eV/A)  : 1.093e+00
 LARGEST GRAD (eV/A)  : 4.157e-01
 LARGEST GRAD (eV/A)  : 4.883e-01
 LARGEST GRAD (eV/A)  : 5.507e-01
 LARGEST GRAD (eV/A)  : 9.538e-01
 LARGEST GRAD (eV/A)  : 7.382e-01
 LARGEST GRAD (eV/A)  : 1.121e+00
 LARGEST GRAD (eV/A)  : 6.301e-01
 LARGEST GRAD (eV/A)  : 8.124e-01
 LARGEST GRAD (eV/A)  : 4.572e-01
 LARGEST GRAD (eV/A)  : 5.987e-01
 LARGEST GRAD (eV/A)  : 3.440e-01
 LARGEST GRAD (eV/A)  : 3.980e-01
 LARGEST GRAD (eV/A)  : 2.974e-01
 LARGEST GRAD (eV/A)  : 4.409e-01
 LARGEST GRAD (eV/A)  : 4.076e-01
 LARGEST GRAD (eV/A)  : 6.411e-01
 LARGEST GRAD (eV/A)  : 3.538e-01
 LARGEST GRAD (eV/A)  : 5.319e-01
 LARGEST GRAD (eV/A)  : 3.558e-01
 LARGEST GRAD (eV/A)  : 3.824e-01
 LARGEST GRAD (eV/A)  : 2.907e-01
 LARGEST GRAD (eV/A)  : 5.097e-01
 LARGEST GRAD (eV/A)  : 2.766e-01
 LARGEST GRAD (eV/A)  : 5.127e-01
 LARGEST GRAD (eV/A)  : 3.041e-01
 LARGEST GRAD (eV/A)  : 4.198e-01
 LARGEST GRAD (eV/A)  : 2.311e-01
 LARGEST GRAD (eV/A)  : 2.612e-01
 LARGEST GRAD (eV/A)  : 2.385e-01
 LARGEST GRAD (eV/A)  : 3.135e-01
 LARGEST GRAD (eV/A)  : 2.716e-01
 LARGEST GRAD (eV/A)  : 3.670e-01
 LARGEST GRAD (eV/A)  : 2.945e-01
 LARGEST GRAD (eV/A)  : 3.709e-01
 LARGEST GRAD (eV/A)  : 2.201e-01
 LARGEST GRAD (eV/A)  : 2.585e-01
 LARGEST GRAD (eV/A)  : 1.648e-01
 LARGEST GRAD (eV/A)  : 2.005e-01
 LARGEST GRAD (eV/A)  : 2.031e-01
 LARGEST GRAD (eV/A)  : 3.614e-01
 LARGEST GRAD (eV/A)  : 1.672e-01
 LARGEST GRAD (eV/A)  : 3.865e-01
 LARGEST GRAD (eV/A)  : 1.273e-01
 LARGEST GRAD (eV/A)  : 1.811e-01
 LARGEST GRAD (eV/A)  : 1.815e-01
 LARGEST GRAD (eV/A)  : 2.804e-01
 LARGEST GRAD (eV/A)  : 2.148e-01
 LARGEST GRAD (eV/A)  : 2.373e-01
 LARGEST GRAD (eV/A)  : 1.753e-01
 LARGEST GRAD (eV/A)  : 1.801e-01
 LARGEST GRAD (eV/A)  : 2.429e-01
 LARGEST GRAD (eV/A)  : 2.979e-01
 LARGEST GRAD (eV/A)  : 1.376e-01
 LARGEST GRAD (eV/A)  : 1.899e-01
 LARGEST GRAD (eV/A)  : 1.919e-01
 LARGEST GRAD (eV/A)  : 2.474e-01
 LARGEST GRAD (eV/A)  : 1.554e-01
 LARGEST GRAD (eV/A)  : 1.634e-01
 LARGEST GRAD (eV/A)  : 1.756e-01
 LARGEST GRAD (eV/A)  : 1.856e-01
 LARGEST GRAD (eV/A)  : 1.145e-01
 LARGEST GRAD (eV/A)  : 1.719e-01
 LARGEST GRAD (eV/A)  : 1.535e-01
 LARGEST GRAD (eV/A)  : 2.018e-01
 LARGEST GRAD (eV/A)  : 1.701e-01
 LARGEST GRAD (eV/A)  : 1.961e-01
 LARGEST GRAD (eV/A)  : 1.211e-01
 LARGEST GRAD (eV/A)  : 1.018e-01
 LARGEST GRAD (eV/A)  : 1.124e-01
 LARGEST GRAD (eV/A)  : 1.851e-01
 LARGEST GRAD (eV/A)  : 9.340e-02
 LARGEST GRAD (eV/A)  : 1.743e-01
 LARGEST GRAD (eV/A)  : 2.650e-01
 LARGEST GRAD (eV/A)  : 9.331e-02
 LARGEST GRAD (eV/A)  : 7.201e-02
 LARGEST GRAD (eV/A)  : 7.238e-02
 LARGEST GRAD (eV/A)  : 5.932e-02
 LARGEST GRAD (eV/A)  : 9.729e-02
 LARGEST GRAD (eV/A)  : 8.601e-02
 LARGEST GRAD (eV/A)  : 1.311e-01
 LARGEST GRAD (eV/A)  : 9.204e-02
 LARGEST GRAD (eV/A)  : 1.032e-01
 LARGEST GRAD (eV/A)  : 8.822e-02
 LARGEST GRAD (eV/A)  : 1.462e-01
 LARGEST GRAD (eV/A)  : 1.306e-01
 LARGEST GRAD (eV/A)  : 8.773e-02

all three calculation consume 25 hours now with OMP_NUM_THREADS=4 mpirun -np 16 abacus

I also checked the STRU_NOW for ABACUS and VASP. in VASP, the CH3 is still planar and have a large distance which is 3.51 to Au site

for ABACUS BFGS and CG, the CH3 is like to an adsorption state and have 2.09 Ang distance from Au site

It seems that in this difficult relax problem, ABACUS have much more efficiency than VASP. Despite the large number of ion steps (which VASP can not be any better likely), I consider that the problem for ABACUS relaxation lies in the region near the optimized point in PES.

[QuantumMisaka]

Two similar calculation test is also performing:
AuPd-ZSM5: raw Au+Pd doped ZSM-5

AuOHPd-CH3, CH3 and OH adsorbed on AuPd-ZSM5

the two system above are initial structure

[QuantumMisaka]

During AuPd-ZSM5 BFGS and CG relaxation, error occured:

slurmstepd: error: Detected 1 oom_kill event in StepId=1315079.0. Some of the step tasks have been OOM Killed.
srun: error: l05c38n2: task 0: Out Of Memory
srun: Terminating StepId=1315079.0

Is this memory problem from ABACUS or Server system? ABACUS is run by OMP_NUM_THREADS=4 mpirun -np 16 abacus and the calculating node is Intel-8358 with 2 sockets, 64 cores and 256 G memory.