BUG: Relax problem in ZSM-5 orthohombic system

deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

http://abacus.ustc.edu.cn

GNU Lesser General Public License v3.0

168 stars 129 forks source link

BUG: Relax problem in ZSM-5 orthohombic system #3119

Open QuantumMisaka opened 11 months ago

QuantumMisaka commented 11 months ago

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: 77f178d04 (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)

[X] Verify the issue is not a duplicate.
[X] Describe the bug.
[X] Steps to reproduce.
[X] Expected behavior.
[X] Error message.
[X] Environment details.
[X] 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).

QuantumMisaka commented 11 months ago

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 commented 11 months ago

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 commented 11 months ago

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

I'm checking on it

QuantumMisaka commented 11 months ago

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 commented 11 months ago

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 commented 11 months ago

@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 commented 11 months ago

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 commented 11 months ago

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 commented 11 months ago

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 commented 11 months ago

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 commented 11 months ago

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 commented 11 months ago

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 commented 11 months ago

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 commented 11 months ago

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.

LiuXiaohui123321 commented 11 months ago

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 looks like the max forces on atoms are oscillating. What is the convergence accuracy of the electron iteration during the ion iteration calculation? For the system above, how about the convergence efficiency of ABACUS's cg_bfgs method? And for ABACUS, maybe you can try to restart from an optimized structural file with small forces on atoms, for example the structural file generated during ABACUS's CG process. This approach is equivalent to restarting the CG method to avoid the CG method from getting stuck in a localized value. Furthermore, could you share the input/output files of the above test(VASP:input files+OUTCAR+OSZICAR; ABACUS: input files + log)? I would like to do some analysis and further testing.

QuantumMisaka commented 11 months ago

@LiuXiaohui123321 output files are so large, I'll switch to feishu to share them

Here is my Input example for BFGS:

INPUT_PARAMETERS RUNNING ABACUS-DFT

#Parameters (1.General)
suffix                  AuPdZSM5  # suffix of OUTPUT DIR
#ntype                   4   #  number of element
nspin                   2   #  1/2/4 4 for SOC
symmetry                1   #  0/1  1 for open, default
# symmetry_autoclose      1   # if symmetry error: set symmetry to 0
# symmetry_prec           1e-5  # default
esolver_type            ksdft  # ksdft, ofdft, sdft, tddft, lj, dp
# dft_functional          pbe  # same as upf file, can be lda/pbe/scan/hf/pbe0/hse
ks_solver             genelpa  # default for ksdft-lcao
vdw_method              d3_bj
pseudo_dir              /lustre/home/2201110432/example/abacus/PP
orbital_dir             /lustre/home/2201110432/example/abacus/ORB

#Parameters (2.Iteration)
calculation             relax # scf relax cell-relax md
ecutwfc                 100
scf_thr                 1e-6
scf_nmax                300
relax_nmax              200
relax_method            bfgs  # cg, bfgs, cg_bfgs, sd, "fire"
force_thr_ev            0.05  # ev
# stress_thr            5

#Parameters (3.Basis)
basis_type              lcao  # lcao or pw
# kspacing              0.25 # replace KPT
# gamma_only            1  # 0/1, replace KPT

#Parameters (4.Smearing)
smearing_method         gau    # mp/gaussian/fixed
smearing_sigma          0.001  # Rydberg

#Parameters (5.Mixing)
#mixing_type             pulay  # pulay/broyden
#mixing_beta             0.2  # for metal: 0.05-0.4
#mixing_gg0              1.5  # only for metal
#mixing_ndim            8    # mixing dimension, for low-d can set to 20

#Parameters (6.Calculation)
cal_force          1
cal_stress         1
out_stru           1  # print STRU in OUT
out_chg            0  # print CHG or not
out_bandgap        1
out_mul            1  # print Mulliken charge and mag of atom in mulliken.txt
# out_interval       1
# restart_save     auto  # false, auto, other
# restart_load     false

and KPOINTS is 2 2 2

WHUweiqingzhou commented 8 months ago

@LiuXiaohui123321, I notice you change this issue into "In progress" on Nov 6, 2023. May I ask the update?

LiuXiaohui123321 commented 8 months ago

@LiuXiaohui123321, I notice you change this issue into "In progress" on Nov 6, 2023. May I ask the update?

Sorry there are no updates, and I may follow up later.

QuantumMisaka commented 5 months ago

Until now, the BFGS will not stuck in a certain max force and structure. I'm doing some testing

QuantumMisaka commented 5 months ago

Until now, the BFGS from optimized structure will still need a lot of steps to be done.

 LARGEST GRAD (eV/A)  : 0.458479
 LARGEST GRAD (eV/A)  : 0.777883
 LARGEST GRAD (eV/A)  : 1.549336
 LARGEST GRAD (eV/A)  : 0.567509
 LARGEST GRAD (eV/A)  : 0.349105
 LARGEST GRAD (eV/A)  : 0.513828
 LARGEST GRAD (eV/A)  : 0.324407
 LARGEST GRAD (eV/A)  : 0.342514
 LARGEST GRAD (eV/A)  : 0.250659
 LARGEST GRAD (eV/A)  : 0.220927
 LARGEST GRAD (eV/A)  : 0.233830
 LARGEST GRAD (eV/A)  : 0.362502
 LARGEST GRAD (eV/A)  : 0.294199
 LARGEST GRAD (eV/A)  : 0.268577
 LARGEST GRAD (eV/A)  : 0.229225
 LARGEST GRAD (eV/A)  : 0.172689
 LARGEST GRAD (eV/A)  : 0.197914
 LARGEST GRAD (eV/A)  : 0.261203
 LARGEST GRAD (eV/A)  : 0.230366
 LARGEST GRAD (eV/A)  : 0.119095
 LARGEST GRAD (eV/A)  : 0.141945
 LARGEST GRAD (eV/A)  : 0.108864
 LARGEST GRAD (eV/A)  : 0.094328
 LARGEST GRAD (eV/A)  : 0.070385
 LARGEST GRAD (eV/A)  : 0.102757
 LARGEST GRAD (eV/A)  : 0.095053
 LARGEST GRAD (eV/A)  : 0.100763
 LARGEST GRAD (eV/A)  : 0.083980
 LARGEST GRAD (eV/A)  : 0.072467
 LARGEST GRAD (eV/A)  : 0.118454
 LARGEST GRAD (eV/A)  : 0.095751
 LARGEST GRAD (eV/A)  : 0.065345
 LARGEST GRAD (eV/A)  : 0.101382
 LARGEST GRAD (eV/A)  : 0.089421
 LARGEST GRAD (eV/A)  : 0.110171
 LARGEST GRAD (eV/A)  : 0.073714
 LARGEST GRAD (eV/A)  : 0.079930
 LARGEST GRAD (eV/A)  : 0.100036
 LARGEST GRAD (eV/A)  : 0.060674
 LARGEST GRAD (eV/A)  : 0.100648
 LARGEST GRAD (eV/A)  : 0.097397
 LARGEST GRAD (eV/A)  : 0.100316
 LARGEST GRAD (eV/A)  : 0.082799
 LARGEST GRAD (eV/A)  : 0.072164
 LARGEST GRAD (eV/A)  : 0.077658
 LARGEST GRAD (eV/A)  : 0.077077
 LARGEST GRAD (eV/A)  : 0.116685
 LARGEST GRAD (eV/A)  : 0.090794
 LARGEST GRAD (eV/A)  : 0.068409
 LARGEST GRAD (eV/A)  : 0.095996
 LARGEST GRAD (eV/A)  : 0.207753
 LARGEST GRAD (eV/A)  : 0.110697
 LARGEST GRAD (eV/A)  : 0.165711
 LARGEST GRAD (eV/A)  : 0.123168
 LARGEST GRAD (eV/A)  : 0.095333
 LARGEST GRAD (eV/A)  : 0.067304
 LARGEST GRAD (eV/A)  : 0.053525
 LARGEST GRAD (eV/A)  : 0.062199
 LARGEST GRAD (eV/A)  : 0.050314
 LARGEST GRAD (eV/A)  : 0.065207
 LARGEST GRAD (eV/A)  : 0.060774
 LARGEST GRAD (eV/A)  : 0.072260
 LARGEST GRAD (eV/A)  : 0.049327

abacus.log