Closed QuantumMisaka closed 3 months ago
Tried ABACUS 3.3.3, the problem also exists
Tried ASE-ABACUS using ase.optimizer.QuasiNewton
: converged quick:ly
BFGSLineSearch: 0[ 0] 16:12:24 -211246.084060* 0.6309
BFGSLineSearch: 1[ 3] 16:42:53 -211246.861010* 0.6315
BFGSLineSearch: 2[ 4] 16:53:20 -211247.372430* 0.4717
BFGSLineSearch: 3[ 5] 17:04:44 -211247.973470* 0.5044
BFGSLineSearch: 4[ 7] 17:25:51 -211248.218230* 0.0590
BFGSLineSearch: 5[ 9] 17:48:26 -211248.219120* 0.0366
with the same INPUT (change calculation
from relax
to scf
, smearing: mp and 0.008 sigma),
Tried bfgs with Gaussian smearing, the problem also emerged
Tried bfgs
relaxation in Cu111-N2 system, this problem still occur:
LARGEST GRAD (eV/A) : 3.490e+00
LARGEST GRAD (eV/A) : 3.321e+00
LARGEST GRAD (eV/A) : 1.747e+02
LARGEST GRAD (eV/A) : 2.747e+00
LARGEST GRAD (eV/A) : 1.355e+00
LARGEST GRAD (eV/A) : 1.707e+00
LARGEST GRAD (eV/A) : 8.912e-01
LARGEST GRAD (eV/A) : 1.142e+00
LARGEST GRAD (eV/A) : 4.499e-01
LARGEST GRAD (eV/A) : 1.064e+00
LARGEST GRAD (eV/A) : 7.257e-01
LARGEST GRAD (eV/A) : 6.735e-01
LARGEST GRAD (eV/A) : 8.031e+00
LARGEST GRAD (eV/A) : 2.288e+01
LARGEST GRAD (eV/A) : 1.067e+02
LARGEST GRAD (eV/A) : 4.990e+01
LARGEST GRAD (eV/A) : 1.016e+02
LARGEST GRAD (eV/A) : 1.049e+02
LARGEST GRAD (eV/A) : 1.059e+02
LARGEST GRAD (eV/A) : 1.063e+02
LARGEST GRAD (eV/A) : 1.065e+02
LARGEST GRAD (eV/A) : 1.066e+02
LARGEST GRAD (eV/A) : 1.066e+02
LARGEST GRAD (eV/A) : 1.067e+02
LARGEST GRAD (eV/A) : 1.067e+02
LARGEST GRAD (eV/A) : 1.067e+02
LARGEST GRAD (eV/A) : 1.067e+02
LARGEST GRAD (eV/A) : 1.067e+02
LARGEST GRAD (eV/A) : 1.067e+02
But energy seems to be in convergence
ETOT DIFF (eV) : 0.000e+00
ETOT DIFF (eV) : -1.701e+00
ETOT DIFF (eV) : 2.519e+01
ETOT DIFF (eV) : -1.155e-01
ETOT DIFF (eV) : -2.368e-01
ETOT DIFF (eV) : -1.355e-01
ETOT DIFF (eV) : -1.274e-01
ETOT DIFF (eV) : -1.080e-01
ETOT DIFF (eV) : -6.072e-02
ETOT DIFF (eV) : -1.077e-01
ETOT DIFF (eV) : -5.966e-02
ETOT DIFF (eV) : -1.382e-01
ETOT DIFF (eV) : 1.029e+00
ETOT DIFF (eV) : -7.723e-02
ETOT DIFF (eV) : -5.084e+00
ETOT DIFF (eV) : 5.797e+00
ETOT DIFF (eV) : 5.620e-01
ETOT DIFF (eV) : 1.955e-01
ETOT DIFF (eV) : 8.475e-02
ETOT DIFF (eV) : 3.976e-02
ETOT DIFF (eV) : 1.928e-02
ETOT DIFF (eV) : 9.495e-03
ETOT DIFF (eV) : 4.712e-03
ETOT DIFF (eV) : 2.348e-03
ETOT DIFF (eV) : 1.172e-03
ETOT DIFF (eV) : 5.859e-04
ETOT DIFF (eV) : 2.929e-04
ETOT DIFF (eV) : 1.468e-04
ETOT DIFF (eV) : 2.579e-03
running file:
setting: OMP_NUM_THREADS=16 mpirun -np 1 abacus
with v3.3.4
seems relaxation module in ABACUS have problem when tackle with fcc111 system ?
In Au111-H2 and Au111-2H, bfgs have the likely problem
[liuzq@amd41 2H]$ grep GRAD abacus.log
LARGEST GRAD (eV/A) : 9.010e-01
LARGEST GRAD (eV/A) : 4.952e-01
LARGEST GRAD (eV/A) : 1.679e+00
LARGEST GRAD (eV/A) : 9.513e-01
LARGEST GRAD (eV/A) : 4.968e-01
LARGEST GRAD (eV/A) : 4.946e-01
LARGEST GRAD (eV/A) : 4.979e-01
LARGEST GRAD (eV/A) : 4.947e-01
LARGEST GRAD (eV/A) : 4.971e-01
LARGEST GRAD (eV/A) : 4.949e-01
LARGEST GRAD (eV/A) : 4.962e-01
LARGEST GRAD (eV/A) : 4.954e-01
LARGEST GRAD (eV/A) : 4.961e-01
LARGEST GRAD (eV/A) : 4.957e-01
LARGEST GRAD (eV/A) : 4.956e-01
LARGEST GRAD (eV/A) : 4.957e-01
LARGEST GRAD (eV/A) : 4.953e-01
LARGEST GRAD (eV/A) : 4.956e-01
LARGEST GRAD (eV/A) : 4.951e-01
While CG method can reach converge
smearing method is gau and sigma=0.002
Tried PW method in the advice of @kirk0830 , despite the low speed ( LCAO and PW all run by 16core, LCAO by OMP, PW by MPI ), the largest GRAD still have problem BFGS:
LARGEST GRAD (eV/A) : 5.863e-01
LARGEST GRAD (eV/A) : 3.839e-01
LARGEST GRAD (eV/A) : 1.541e+03
LARGEST GRAD (eV/A) : 3.876e+02
LARGEST GRAD (eV/A) : 1.759e+03
LARGEST GRAD (eV/A) : 8.884e+02
CG:
LARGEST GRAD (eV/A) : 5.840e-01
LARGEST GRAD (eV/A) : 4.349e-01
LARGEST GRAD (eV/A) : 2.985e-01
LARGEST GRAD (eV/A) : 7.125e-01
LARGEST GRAD (eV/A) : 5.687e-01
If transform z-axis vacuum to y-axis vacuum by ATOMKIT function 405, the BFGS and CG will converge, but also need lots of ion steps BFGS: need 149 ion steps
LARGEST GRAD (eV/A) : 3.793e-01
LARGEST GRAD (eV/A) : 7.951e+00
LARGEST GRAD (eV/A) : 6.399e-01
LARGEST GRAD (eV/A) : 3.714e-01
LARGEST GRAD (eV/A) : 3.783e-01
LARGEST GRAD (eV/A) : 3.760e-01
LARGEST GRAD (eV/A) : 3.778e-01
LARGEST GRAD (eV/A) : 3.750e-01
LARGEST GRAD (eV/A) : 3.784e-01
LARGEST GRAD (eV/A) : 3.749e-01
LARGEST GRAD (eV/A) : 3.777e-01
LARGEST GRAD (eV/A) : 3.732e-01
LARGEST GRAD (eV/A) : 3.775e-01
LARGEST GRAD (eV/A) : 3.717e-01
LARGEST GRAD (eV/A) : 3.790e-01
LARGEST GRAD (eV/A) : 3.736e-01
LARGEST GRAD (eV/A) : 3.802e-01
LARGEST GRAD (eV/A) : 3.741e-01
LARGEST GRAD (eV/A) : 3.761e-01
LARGEST GRAD (eV/A) : 3.742e-01
LARGEST GRAD (eV/A) : 3.754e-01
LARGEST GRAD (eV/A) : 3.738e-01
LARGEST GRAD (eV/A) : 3.736e-01
LARGEST GRAD (eV/A) : 3.726e-01
LARGEST GRAD (eV/A) : 3.735e-01
LARGEST GRAD (eV/A) : 3.731e-01
LARGEST GRAD (eV/A) : 3.728e-01
LARGEST GRAD (eV/A) : 3.727e-01
LARGEST GRAD (eV/A) : 3.722e-01
LARGEST GRAD (eV/A) : 3.727e-01
LARGEST GRAD (eV/A) : 3.724e-01
LARGEST GRAD (eV/A) : 3.692e-01
LARGEST GRAD (eV/A) : 3.681e-01
LARGEST GRAD (eV/A) : 3.673e-01
LARGEST GRAD (eV/A) : 3.664e-01
LARGEST GRAD (eV/A) : 3.639e-01
LARGEST GRAD (eV/A) : 3.640e-01
LARGEST GRAD (eV/A) : 3.652e-01
LARGEST GRAD (eV/A) : 3.632e-01
LARGEST GRAD (eV/A) : 3.618e-01
LARGEST GRAD (eV/A) : 3.606e-01
LARGEST GRAD (eV/A) : 3.601e-01
LARGEST GRAD (eV/A) : 3.608e-01
LARGEST GRAD (eV/A) : 3.624e-01
LARGEST GRAD (eV/A) : 3.609e-01
LARGEST GRAD (eV/A) : 3.591e-01
LARGEST GRAD (eV/A) : 3.520e-01
LARGEST GRAD (eV/A) : 3.464e-01
LARGEST GRAD (eV/A) : 3.544e-01
LARGEST GRAD (eV/A) : 3.634e-01
LARGEST GRAD (eV/A) : 3.638e-01
LARGEST GRAD (eV/A) : 3.669e-01
LARGEST GRAD (eV/A) : 3.830e-01
LARGEST GRAD (eV/A) : 4.006e-01
LARGEST GRAD (eV/A) : 3.820e-01
LARGEST GRAD (eV/A) : 3.868e-01
LARGEST GRAD (eV/A) : 3.883e-01
LARGEST GRAD (eV/A) : 3.950e-01
LARGEST GRAD (eV/A) : 3.938e-01
LARGEST GRAD (eV/A) : 3.926e-01
LARGEST GRAD (eV/A) : 3.899e-01
LARGEST GRAD (eV/A) : 3.873e-01
LARGEST GRAD (eV/A) : 3.853e-01
LARGEST GRAD (eV/A) : 3.838e-01
LARGEST GRAD (eV/A) : 3.810e-01
LARGEST GRAD (eV/A) : 3.775e-01
LARGEST GRAD (eV/A) : 3.741e-01
LARGEST GRAD (eV/A) : 3.699e-01
LARGEST GRAD (eV/A) : 3.655e-01
LARGEST GRAD (eV/A) : 3.613e-01
LARGEST GRAD (eV/A) : 3.561e-01
LARGEST GRAD (eV/A) : 3.493e-01
LARGEST GRAD (eV/A) : 3.444e-01
LARGEST GRAD (eV/A) : 3.365e-01
LARGEST GRAD (eV/A) : 3.273e-01
LARGEST GRAD (eV/A) : 3.200e-01
LARGEST GRAD (eV/A) : 3.108e-01
LARGEST GRAD (eV/A) : 2.826e-01
LARGEST GRAD (eV/A) : 2.286e-01
LARGEST GRAD (eV/A) : 2.427e+00
LARGEST GRAD (eV/A) : 8.800e-01
LARGEST GRAD (eV/A) : 8.176e+00
LARGEST GRAD (eV/A) : 8.781e-01
LARGEST GRAD (eV/A) : 8.793e-01
LARGEST GRAD (eV/A) : 8.747e-01
LARGEST GRAD (eV/A) : 8.795e-01
LARGEST GRAD (eV/A) : 8.730e-01
LARGEST GRAD (eV/A) : 8.775e-01
LARGEST GRAD (eV/A) : 8.719e-01
LARGEST GRAD (eV/A) : 8.782e-01
LARGEST GRAD (eV/A) : 8.709e-01
LARGEST GRAD (eV/A) : 8.762e-01
LARGEST GRAD (eV/A) : 8.701e-01
LARGEST GRAD (eV/A) : 8.771e-01
LARGEST GRAD (eV/A) : 8.693e-01
LARGEST GRAD (eV/A) : 8.751e-01
LARGEST GRAD (eV/A) : 8.694e-01
LARGEST GRAD (eV/A) : 8.744e-01
LARGEST GRAD (eV/A) : 8.662e-01
LARGEST GRAD (eV/A) : 8.740e-01
LARGEST GRAD (eV/A) : 8.669e-01
LARGEST GRAD (eV/A) : 8.719e-01
LARGEST GRAD (eV/A) : 8.657e-01
LARGEST GRAD (eV/A) : 8.718e-01
LARGEST GRAD (eV/A) : 8.642e-01
LARGEST GRAD (eV/A) : 8.689e-01
LARGEST GRAD (eV/A) : 8.625e-01
LARGEST GRAD (eV/A) : 8.682e-01
LARGEST GRAD (eV/A) : 8.605e-01
LARGEST GRAD (eV/A) : 8.647e-01
LARGEST GRAD (eV/A) : 8.591e-01
LARGEST GRAD (eV/A) : 8.617e-01
LARGEST GRAD (eV/A) : 8.554e-01
LARGEST GRAD (eV/A) : 8.557e-01
LARGEST GRAD (eV/A) : 8.549e-01
LARGEST GRAD (eV/A) : 8.536e-01
LARGEST GRAD (eV/A) : 8.509e-01
LARGEST GRAD (eV/A) : 8.480e-01
LARGEST GRAD (eV/A) : 8.453e-01
LARGEST GRAD (eV/A) : 8.423e-01
LARGEST GRAD (eV/A) : 8.388e-01
LARGEST GRAD (eV/A) : 8.334e-01
LARGEST GRAD (eV/A) : 8.315e-01
LARGEST GRAD (eV/A) : 8.237e-01
LARGEST GRAD (eV/A) : 8.225e-01
LARGEST GRAD (eV/A) : 8.154e-01
LARGEST GRAD (eV/A) : 8.114e-01
LARGEST GRAD (eV/A) : 8.037e-01
LARGEST GRAD (eV/A) : 7.998e-01
LARGEST GRAD (eV/A) : 7.912e-01
LARGEST GRAD (eV/A) : 7.843e-01
LARGEST GRAD (eV/A) : 6.781e-01
LARGEST GRAD (eV/A) : 6.218e-01
LARGEST GRAD (eV/A) : 6.141e-01
LARGEST GRAD (eV/A) : 5.769e-01
LARGEST GRAD (eV/A) : 5.571e-01
LARGEST GRAD (eV/A) : 5.349e-01
LARGEST GRAD (eV/A) : 5.291e-01
LARGEST GRAD (eV/A) : 4.947e-01
LARGEST GRAD (eV/A) : 4.609e-01
LARGEST GRAD (eV/A) : 2.467e-01
LARGEST GRAD (eV/A) : 1.281e-01
LARGEST GRAD (eV/A) : 1.634e-01
LARGEST GRAD (eV/A) : 1.962e-01
LARGEST GRAD (eV/A) : 1.648e-01
LARGEST GRAD (eV/A) : 8.909e-02
LARGEST GRAD (eV/A) : 1.875e-01
LARGEST GRAD (eV/A) : 5.806e-02
LARGEST GRAD (eV/A) : 3.949e-02
CG: need 138 ion steps
LARGEST GRAD (eV/A) : 3.793e-01
LARGEST GRAD (eV/A) : 1.708e+00
LARGEST GRAD (eV/A) : 2.563e+00
LARGEST GRAD (eV/A) : 2.292e+00
LARGEST GRAD (eV/A) : 1.512e+00
LARGEST GRAD (eV/A) : 1.087e+00
LARGEST GRAD (eV/A) : 2.172e-01
LARGEST GRAD (eV/A) : 2.059e-01
LARGEST GRAD (eV/A) : 2.030e-01
LARGEST GRAD (eV/A) : 1.776e-01
LARGEST GRAD (eV/A) : 2.240e-01
LARGEST GRAD (eV/A) : 1.721e-01
LARGEST GRAD (eV/A) : 5.395e-01
LARGEST GRAD (eV/A) : 3.244e-01
LARGEST GRAD (eV/A) : 8.697e-01
LARGEST GRAD (eV/A) : 8.633e-01
LARGEST GRAD (eV/A) : 8.464e-01
LARGEST GRAD (eV/A) : 4.065e-01
LARGEST GRAD (eV/A) : 6.686e-01
LARGEST GRAD (eV/A) : 1.752e-01
LARGEST GRAD (eV/A) : 5.221e-01
LARGEST GRAD (eV/A) : 4.966e-01
LARGEST GRAD (eV/A) : 4.447e-01
LARGEST GRAD (eV/A) : 1.941e-01
LARGEST GRAD (eV/A) : 7.665e-01
LARGEST GRAD (eV/A) : 7.271e-01
LARGEST GRAD (eV/A) : 6.244e-01
LARGEST GRAD (eV/A) : 3.657e-01
LARGEST GRAD (eV/A) : 3.863e-01
LARGEST GRAD (eV/A) : 3.251e-01
LARGEST GRAD (eV/A) : 1.690e-01
LARGEST GRAD (eV/A) : 1.246e-01
LARGEST GRAD (eV/A) : 2.769e-01
LARGEST GRAD (eV/A) : 1.819e-01
LARGEST GRAD (eV/A) : 7.915e-01
LARGEST GRAD (eV/A) : 1.976e-01
LARGEST GRAD (eV/A) : 3.705e-01
LARGEST GRAD (eV/A) : 3.701e-01
LARGEST GRAD (eV/A) : 3.769e-01
LARGEST GRAD (eV/A) : 2.852e-01
LARGEST GRAD (eV/A) : 6.451e-01
LARGEST GRAD (eV/A) : 6.061e-01
LARGEST GRAD (eV/A) : 5.077e-01
LARGEST GRAD (eV/A) : 2.688e-01
LARGEST GRAD (eV/A) : 3.843e-01
LARGEST GRAD (eV/A) : 3.565e-01
LARGEST GRAD (eV/A) : 2.634e-01
LARGEST GRAD (eV/A) : 1.392e-01
LARGEST GRAD (eV/A) : 6.492e-01
LARGEST GRAD (eV/A) : 6.228e-01
LARGEST GRAD (eV/A) : 5.523e-01
LARGEST GRAD (eV/A) : 4.431e-01
LARGEST GRAD (eV/A) : 2.196e-01
LARGEST GRAD (eV/A) : 2.087e-01
LARGEST GRAD (eV/A) : 1.248e-01
LARGEST GRAD (eV/A) : 1.240e-01
LARGEST GRAD (eV/A) : 1.231e-01
LARGEST GRAD (eV/A) : 1.093e-01
LARGEST GRAD (eV/A) : 1.735e-01
LARGEST GRAD (eV/A) : 1.058e-01
LARGEST GRAD (eV/A) : 2.692e-01
LARGEST GRAD (eV/A) : 1.859e-01
LARGEST GRAD (eV/A) : 4.541e-01
LARGEST GRAD (eV/A) : 1.165e-01
LARGEST GRAD (eV/A) : 5.150e-01
LARGEST GRAD (eV/A) : 1.267e-01
LARGEST GRAD (eV/A) : 2.376e-01
LARGEST GRAD (eV/A) : 2.397e-01
LARGEST GRAD (eV/A) : 2.518e-01
LARGEST GRAD (eV/A) : 2.053e-01
LARGEST GRAD (eV/A) : 5.192e-01
LARGEST GRAD (eV/A) : 5.101e-01
LARGEST GRAD (eV/A) : 4.684e-01
LARGEST GRAD (eV/A) : 3.124e-01
LARGEST GRAD (eV/A) : 2.034e-01
LARGEST GRAD (eV/A) : 1.742e-01
LARGEST GRAD (eV/A) : 1.420e-01
LARGEST GRAD (eV/A) : 9.183e-02
LARGEST GRAD (eV/A) : 2.199e-01
LARGEST GRAD (eV/A) : 1.050e-01
LARGEST GRAD (eV/A) : 4.196e-01
LARGEST GRAD (eV/A) : 3.955e-01
LARGEST GRAD (eV/A) : 3.732e-01
LARGEST GRAD (eV/A) : 2.661e-01
LARGEST GRAD (eV/A) : 1.190e-01
LARGEST GRAD (eV/A) : 1.170e-01
LARGEST GRAD (eV/A) : 8.109e-02
LARGEST GRAD (eV/A) : 8.653e-02
LARGEST GRAD (eV/A) : 7.796e-02
LARGEST GRAD (eV/A) : 8.355e-02
LARGEST GRAD (eV/A) : 7.857e-02
LARGEST GRAD (eV/A) : 8.052e-02
LARGEST GRAD (eV/A) : 8.736e-02
LARGEST GRAD (eV/A) : 8.405e-02
LARGEST GRAD (eV/A) : 1.382e-01
LARGEST GRAD (eV/A) : 1.908e-01
LARGEST GRAD (eV/A) : 5.281e-01
LARGEST GRAD (eV/A) : 1.326e-01
LARGEST GRAD (eV/A) : 1.707e-01
LARGEST GRAD (eV/A) : 1.672e-01
LARGEST GRAD (eV/A) : 1.543e-01
LARGEST GRAD (eV/A) : 1.231e-01
LARGEST GRAD (eV/A) : 3.850e-01
LARGEST GRAD (eV/A) : 3.736e-01
LARGEST GRAD (eV/A) : 3.912e-01
LARGEST GRAD (eV/A) : 3.302e-01
LARGEST GRAD (eV/A) : 1.751e-01
LARGEST GRAD (eV/A) : 1.740e-01
LARGEST GRAD (eV/A) : 1.266e-01
LARGEST GRAD (eV/A) : 1.124e-01
LARGEST GRAD (eV/A) : 9.376e-02
LARGEST GRAD (eV/A) : 9.862e-02
LARGEST GRAD (eV/A) : 6.588e-02
LARGEST GRAD (eV/A) : 7.130e-02
LARGEST GRAD (eV/A) : 6.827e-02
LARGEST GRAD (eV/A) : 7.439e-02
LARGEST GRAD (eV/A) : 6.740e-02
LARGEST GRAD (eV/A) : 6.753e-02
LARGEST GRAD (eV/A) : 7.536e-02
LARGEST GRAD (eV/A) : 7.064e-02
LARGEST GRAD (eV/A) : 9.137e-02
LARGEST GRAD (eV/A) : 5.862e-02
LARGEST GRAD (eV/A) : 1.492e-01
LARGEST GRAD (eV/A) : 1.357e-01
LARGEST GRAD (eV/A) : 1.784e-01
LARGEST GRAD (eV/A) : 1.781e-01
LARGEST GRAD (eV/A) : 1.644e-01
LARGEST GRAD (eV/A) : 6.229e-02
LARGEST GRAD (eV/A) : 9.653e-02
LARGEST GRAD (eV/A) : 9.853e-02
LARGEST GRAD (eV/A) : 1.096e-01
LARGEST GRAD (eV/A) : 7.053e-02
LARGEST GRAD (eV/A) : 1.634e-01
LARGEST GRAD (eV/A) : 8.365e-02
LARGEST GRAD (eV/A) : 1.259e-01
LARGEST GRAD (eV/A) : 1.098e-01
LARGEST GRAD (eV/A) : 7.137e-02
LARGEST GRAD (eV/A) : 4.693e-02
Which is also not normal
smear_method=gau, sigma=0.001
link #3002
NOTICE: ASE have the different max force definition from ABACUS. in ABACUS, the largest gradient is defined as the max number in all force result along x or y or z direction, while ASE calculating max force by first calculating the vector sum of force than find max force. so the largest gradient of ASE-ABACUS and ABACUS itself will have difference even the force of ASE is read from ABACUS
This Pt111 system will have magnetic moment, I tried running y-vac Pt111 model with symmetry 0
and initial magnetic moment set to 1.0 for all Pt atoms, the calculating result showed that the magnetic moment is exists:
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TOTAL-STRESS (KBAR)
----------------------------------------------------------------
-98.3623345965 0.0001050145 0.0000608537
0.0001050145 -50.0163785364 -0.0001330044
0.0000608537 -0.0001330044 -98.3620829441
----------------------------------------------------------------
ETOT DIFF (eV) : -3.355e-05
LARGEST GRAD (eV/A) : 3.910e-01
BFGS TRUST (Bohr) : 8.140e-05
-------------------------------------------
STEP OF ION RELAXATION : 132
-------------------------------------------
DONE(1.843e+04 SEC) : INIT SCF
ITER TMAG AMAG ETOT(eV) EDIFF(eV) DRHO TIME(s)
GE1 2.21e+00 2.32e+00 -2.112467e+05 0.000000e+00 1.909e-05 1.233e+01
GE2 2.21e+00 2.33e+00 -2.112467e+05 -3.714867e-06 1.004e-05 9.590e+00
GE3 2.21e+00 2.33e+00 -2.112467e+05 -3.824899e-07 8.737e-06 9.387e+00
GE4 2.21e+00 2.33e+00 -2.112467e+05 -1.685381e-07 5.369e-06 9.158e+00
GE5 2.21e+00 2.33e+00 -2.112467e+05 -3.158666e-07 2.766e-06 9.125e+00
GE6 2.21e+00 2.33e+00 -2.112467e+05 -2.291227e-07 2.190e-06 8.377e+00
GE7 2.21e+00 2.33e+00 -2.112467e+05 -1.142545e-06 1.910e-06 8.586e+00
GE8 2.21e+00 2.33e+00 -2.112467e+05 2.156917e-06 8.710e-07 9.238e+00
----------------------------------------------------------------
TOTAL-STRESS (KBAR)
----------------------------------------------------------------
-98.3881315119 0.0001048862 0.0000611617
0.0001048862 -50.0403201533 -0.0001327824
0.0000611617 -0.0001327824 -98.3878795368
----------------------------------------------------------------
ETOT DIFF (eV) : -2.095e-05
LARGEST GRAD (eV/A) : 4.103e-01
BFGS TRUST (Bohr) : 8.954e-05
-------------------------------------------
STEP OF ION RELAXATION : 133
-------------------------------------------
DONE(1.853e+04 SEC) : INIT SCF
ITER TMAG AMAG ETOT(eV) EDIFF(eV) DRHO TIME(s)
GE1 2.22e+00 2.33e+00 -2.112467e+05 0.000000e+00 2.291e-05 1.142e+01
GE2 2.21e+00 2.32e+00 -2.112467e+05 -3.432881e-06 1.725e-05 8.615e+00
GE3 2.21e+00 2.33e+00 -2.112467e+05 -2.289817e-06 1.420e-05 8.909e+00
GE4 2.21e+00 2.33e+00 -2.112467e+05 1.416042e-06 6.434e-06 9.230e+00
GE5 2.21e+00 2.33e+00 -2.112467e+05 4.042687e-07 3.154e-06 9.228e+00
But the relax is still slow, which still stuck to some point:
(base) [liuzq@amd41 nosymm+yvac+mag]$ grep GRAD abacus.log
LARGEST GRAD (eV/A) : 6.743e-01
LARGEST GRAD (eV/A) : 4.041e-01
LARGEST GRAD (eV/A) : 2.031e+00
LARGEST GRAD (eV/A) : 4.058e-01
LARGEST GRAD (eV/A) : 4.047e-01
LARGEST GRAD (eV/A) : 4.043e-01
LARGEST GRAD (eV/A) : 4.039e-01
LARGEST GRAD (eV/A) : 4.059e-01
LARGEST GRAD (eV/A) : 4.038e-01
LARGEST GRAD (eV/A) : 4.076e-01
LARGEST GRAD (eV/A) : 4.090e-01
LARGEST GRAD (eV/A) : 4.068e-01
LARGEST GRAD (eV/A) : 4.032e-01
LARGEST GRAD (eV/A) : 4.002e-01
LARGEST GRAD (eV/A) : 3.994e-01
LARGEST GRAD (eV/A) : 4.032e-01
LARGEST GRAD (eV/A) : 4.104e-01
LARGEST GRAD (eV/A) : 4.037e-01
LARGEST GRAD (eV/A) : 4.009e-01
LARGEST GRAD (eV/A) : 3.985e-01
LARGEST GRAD (eV/A) : 3.996e-01
LARGEST GRAD (eV/A) : 3.976e-01
LARGEST GRAD (eV/A) : 3.996e-01
LARGEST GRAD (eV/A) : 3.970e-01
LARGEST GRAD (eV/A) : 3.995e-01
LARGEST GRAD (eV/A) : 3.964e-01
LARGEST GRAD (eV/A) : 4.006e-01
LARGEST GRAD (eV/A) : 3.996e-01
LARGEST GRAD (eV/A) : 4.036e-01
LARGEST GRAD (eV/A) : 3.958e-01
LARGEST GRAD (eV/A) : 4.038e-01
LARGEST GRAD (eV/A) : 3.968e-01
LARGEST GRAD (eV/A) : 4.100e-01
LARGEST GRAD (eV/A) : 3.951e-01
LARGEST GRAD (eV/A) : 4.177e-01
LARGEST GRAD (eV/A) : 3.954e-01
LARGEST GRAD (eV/A) : 4.191e-01
LARGEST GRAD (eV/A) : 3.943e-01
LARGEST GRAD (eV/A) : 4.200e-01
LARGEST GRAD (eV/A) : 3.916e-01
LARGEST GRAD (eV/A) : 4.160e-01
LARGEST GRAD (eV/A) : 3.909e-01
LARGEST GRAD (eV/A) : 4.148e-01
LARGEST GRAD (eV/A) : 3.902e-01
LARGEST GRAD (eV/A) : 4.149e-01
LARGEST GRAD (eV/A) : 3.899e-01
LARGEST GRAD (eV/A) : 4.206e-01
LARGEST GRAD (eV/A) : 3.921e-01
LARGEST GRAD (eV/A) : 4.187e-01
LARGEST GRAD (eV/A) : 3.891e-01
LARGEST GRAD (eV/A) : 4.168e-01
LARGEST GRAD (eV/A) : 3.925e-01
LARGEST GRAD (eV/A) : 4.200e-01
LARGEST GRAD (eV/A) : 3.903e-01
LARGEST GRAD (eV/A) : 4.196e-01
LARGEST GRAD (eV/A) : 3.905e-01
LARGEST GRAD (eV/A) : 4.127e-01
LARGEST GRAD (eV/A) : 4.007e-01
LARGEST GRAD (eV/A) : 4.118e-01
LARGEST GRAD (eV/A) : 4.003e-01
LARGEST GRAD (eV/A) : 4.111e-01
LARGEST GRAD (eV/A) : 4.021e-01
LARGEST GRAD (eV/A) : 4.095e-01
LARGEST GRAD (eV/A) : 4.055e-01
LARGEST GRAD (eV/A) : 4.077e-01
LARGEST GRAD (eV/A) : 4.061e-01
LARGEST GRAD (eV/A) : 4.060e-01
LARGEST GRAD (eV/A) : 4.059e-01
LARGEST GRAD (eV/A) : 4.064e-01
LARGEST GRAD (eV/A) : 4.050e-01
LARGEST GRAD (eV/A) : 4.078e-01
LARGEST GRAD (eV/A) : 4.055e-01
LARGEST GRAD (eV/A) : 4.156e-01
LARGEST GRAD (eV/A) : 4.084e-01
LARGEST GRAD (eV/A) : 4.098e-01
LARGEST GRAD (eV/A) : 4.048e-01
LARGEST GRAD (eV/A) : 4.068e-01
LARGEST GRAD (eV/A) : 4.044e-01
LARGEST GRAD (eV/A) : 4.076e-01
LARGEST GRAD (eV/A) : 4.065e-01
LARGEST GRAD (eV/A) : 4.068e-01
LARGEST GRAD (eV/A) : 4.058e-01
LARGEST GRAD (eV/A) : 4.042e-01
LARGEST GRAD (eV/A) : 4.092e-01
LARGEST GRAD (eV/A) : 4.049e-01
LARGEST GRAD (eV/A) : 4.056e-01
LARGEST GRAD (eV/A) : 4.039e-01
LARGEST GRAD (eV/A) : 4.030e-01
LARGEST GRAD (eV/A) : 4.043e-01
LARGEST GRAD (eV/A) : 4.042e-01
LARGEST GRAD (eV/A) : 3.967e-01
LARGEST GRAD (eV/A) : 4.064e-01
LARGEST GRAD (eV/A) : 4.033e-01
LARGEST GRAD (eV/A) : 4.035e-01
LARGEST GRAD (eV/A) : 3.990e-01
LARGEST GRAD (eV/A) : 4.002e-01
LARGEST GRAD (eV/A) : 3.979e-01
LARGEST GRAD (eV/A) : 4.012e-01
LARGEST GRAD (eV/A) : 3.990e-01
LARGEST GRAD (eV/A) : 3.978e-01
LARGEST GRAD (eV/A) : 3.981e-01
LARGEST GRAD (eV/A) : 3.977e-01
LARGEST GRAD (eV/A) : 3.993e-01
LARGEST GRAD (eV/A) : 3.964e-01
LARGEST GRAD (eV/A) : 3.955e-01
LARGEST GRAD (eV/A) : 3.998e-01
LARGEST GRAD (eV/A) : 3.997e-01
LARGEST GRAD (eV/A) : 4.015e-01
LARGEST GRAD (eV/A) : 4.022e-01
LARGEST GRAD (eV/A) : 4.033e-01
LARGEST GRAD (eV/A) : 4.034e-01
LARGEST GRAD (eV/A) : 4.039e-01
LARGEST GRAD (eV/A) : 4.028e-01
LARGEST GRAD (eV/A) : 4.023e-01
LARGEST GRAD (eV/A) : 4.020e-01
LARGEST GRAD (eV/A) : 4.034e-01
LARGEST GRAD (eV/A) : 4.022e-01
LARGEST GRAD (eV/A) : 4.027e-01
LARGEST GRAD (eV/A) : 3.984e-01
LARGEST GRAD (eV/A) : 3.989e-01
LARGEST GRAD (eV/A) : 3.889e-01
LARGEST GRAD (eV/A) : 3.988e-01
LARGEST GRAD (eV/A) : 4.018e-01
LARGEST GRAD (eV/A) : 4.052e-01
LARGEST GRAD (eV/A) : 4.015e-01
LARGEST GRAD (eV/A) : 4.048e-01
LARGEST GRAD (eV/A) : 3.997e-01
LARGEST GRAD (eV/A) : 4.036e-01
LARGEST GRAD (eV/A) : 3.929e-01
LARGEST GRAD (eV/A) : 4.087e-01
LARGEST GRAD (eV/A) : 3.910e-01
LARGEST GRAD (eV/A) : 4.103e-01
The algorism should have problem.
For abacus 3.6.0, this BFGS problem is solved
LARGEST GRAD (eV/A) : 0.465027
LARGEST GRAD (eV/A) : 0.350196
LARGEST GRAD (eV/A) : 0.426523
LARGEST GRAD (eV/A) : 0.310645
LARGEST GRAD (eV/A) : 0.438280
LARGEST GRAD (eV/A) : 0.293222
LARGEST GRAD (eV/A) : 0.064077
LARGEST GRAD (eV/A) : 0.066276
LARGEST GRAD (eV/A) : 0.023082
Describe the bug
When doing relax calculation in simple 64-atoms Pt111 surfaces using bfgs method, the force grow larger to more than 100 eV/A Like:
And then
If use CG method whith Gaussian smearing and
smearing_sigma 0.002
, calculation can be done with 16 ION stepsbut this structure can be easily relax by VASP with `ISMEAR=1, SIGMA=0.1
and Pt(111) surface should be a metal system, but when using CG method with mp smearing with
smearing_sigma 0.008
, optimization is also hard to be done.Also, if use ASE to do BFGS using ABACUS calculator, the force can be normally lower
Input files and BFGS results are below 64core_bfgs.tar.gz
Expected behavior
The structural relaxation can be done properly and efficiently
To Reproduce
OMP_NUM_THREADS=16 mpirun -np 4 abacus
OMP_NUM_THREADS=4 mpirun -np 4 abacus
scf_thr
from1e-6
to1e-8
, no useEnvironment
Additional Context
No response
Task list for Issue attackers