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BFGS & FIRE stuck problem in surface adsorption system #3558

Closed
Closed
BFGS & FIRE stuck problem in surface adsorption system#3558
Assignees
sunliang98

Description

@QuantumMisaka
QuantumMisaka
opened on Jan 27, 2024

Details

In #2974 there is a structural optimization problem reported. This problem can also occur in surface adsorption system like CO adsorption system, example as follow

CO-Fe5C2

for optimization job on this system, BFGS will stuck around a type of structure. One can find this problem by view the largest gradient.

(base) [2201110432@wm2-login01 bfgs]$ grep GRAD abacus.out 
 LARGEST GRAD (eV/A)  : 1.097e+00
 LARGEST GRAD (eV/A)  : 2.867e+00
 LARGEST GRAD (eV/A)  : 1.976e+02
 LARGEST GRAD (eV/A)  : 2.866e+00
 LARGEST GRAD (eV/A)  : 2.866e+00
 LARGEST GRAD (eV/A)  : 2.865e+00
 LARGEST GRAD (eV/A)  : 2.865e+00
 LARGEST GRAD (eV/A)  : 2.865e+00
 LARGEST GRAD (eV/A)  : 2.865e+00
 LARGEST GRAD (eV/A)  : 2.865e+00
 LARGEST GRAD (eV/A)  : 2.865e+00
 LARGEST GRAD (eV/A)  : 2.865e+00
 LARGEST GRAD (eV/A)  : 2.865e+00
 LARGEST GRAD (eV/A)  : 2.865e+00
 LARGEST GRAD (eV/A)  : 2.864e+00
 LARGEST GRAD (eV/A)  : 2.864e+00
 LARGEST GRAD (eV/A)  : 2.864e+00
 LARGEST GRAD (eV/A)  : 2.864e+00
 LARGEST GRAD (eV/A)  : 2.863e+00
 LARGEST GRAD (eV/A)  : 2.863e+00
 LARGEST GRAD (eV/A)  : 2.863e+00
 LARGEST GRAD (eV/A)  : 2.863e+00
 LARGEST GRAD (eV/A)  : 2.863e+00
 LARGEST GRAD (eV/A)  : 2.862e+00
 LARGEST GRAD (eV/A)  : 2.862e+00
 LARGEST GRAD (eV/A)  : 2.861e+00
 LARGEST GRAD (eV/A)  : 2.861e+00
 LARGEST GRAD (eV/A)  : 2.860e+00
 LARGEST GRAD (eV/A)  : 2.860e+00
 LARGEST GRAD (eV/A)  : 2.859e+00
 LARGEST GRAD (eV/A)  : 2.859e+00
 LARGEST GRAD (eV/A)  : 2.858e+00
 LARGEST GRAD (eV/A)  : 2.858e+00
 LARGEST GRAD (eV/A)  : 2.857e+00
 LARGEST GRAD (eV/A)  : 2.856e+00
 LARGEST GRAD (eV/A)  : 2.855e+00
 LARGEST GRAD (eV/A)  : 2.854e+00
 LARGEST GRAD (eV/A)  : 2.853e+00
 LARGEST GRAD (eV/A)  : 2.852e+00
 LARGEST GRAD (eV/A)  : 2.850e+00
 LARGEST GRAD (eV/A)  : 2.849e+00
 LARGEST GRAD (eV/A)  : 2.847e+00
 LARGEST GRAD (eV/A)  : 2.845e+00
 LARGEST GRAD (eV/A)  : 2.843e+00
 LARGEST GRAD (eV/A)  : 2.841e+00
 LARGEST GRAD (eV/A)  : 2.838e+00
 LARGEST GRAD (eV/A)  : 2.836e+00
 LARGEST GRAD (eV/A)  : 2.833e+00
 LARGEST GRAD (eV/A)  : 2.830e+00
 LARGEST GRAD (eV/A)  : 2.826e+00
 LARGEST GRAD (eV/A)  : 2.822e+00
 LARGEST GRAD (eV/A)  : 2.818e+00
 LARGEST GRAD (eV/A)  : 2.813e+00
 LARGEST GRAD (eV/A)  : 2.808e+00
 LARGEST GRAD (eV/A)  : 2.803e+00
 LARGEST GRAD (eV/A)  : 2.797e+00
 LARGEST GRAD (eV/A)  : 2.790e+00
 LARGEST GRAD (eV/A)  : 2.783e+00
 LARGEST GRAD (eV/A)  : 2.775e+00
 LARGEST GRAD (eV/A)  : 2.766e+00
 LARGEST GRAD (eV/A)  : 2.757e+00
 LARGEST GRAD (eV/A)  : 2.747e+00
 LARGEST GRAD (eV/A)  : 2.735e+00
 LARGEST GRAD (eV/A)  : 2.723e+00
 LARGEST GRAD (eV/A)  : 2.709e+00
 LARGEST GRAD (eV/A)  : 2.695e+00
 LARGEST GRAD (eV/A)  : 2.678e+00
 LARGEST GRAD (eV/A)  : 2.660e+00
 LARGEST GRAD (eV/A)  : 2.641e+00
 LARGEST GRAD (eV/A)  : 2.620e+00
 LARGEST GRAD (eV/A)  : 2.597e+00
 LARGEST GRAD (eV/A)  : 2.036e+00
 LARGEST GRAD (eV/A)  : 1.473e+00
 LARGEST GRAD (eV/A)  : 1.024e+00
 LARGEST GRAD (eV/A)  : 3.493e-01
 LARGEST GRAD (eV/A)  : 4.188e-01
 LARGEST GRAD (eV/A)  : 4.928e-01
 LARGEST GRAD (eV/A)  : 2.940e-01
 LARGEST GRAD (eV/A)  : 9.250e-02
 LARGEST GRAD (eV/A)  : 5.489e-01
 LARGEST GRAD (eV/A)  : 3.004e-01
 LARGEST GRAD (eV/A)  : 2.421e-01
 LARGEST GRAD (eV/A)  : 9.815e-02
 LARGEST GRAD (eV/A)  : 1.666e-01
 LARGEST GRAD (eV/A)  : 9.023e-02
 LARGEST GRAD (eV/A)  : 9.971e-02
 LARGEST GRAD (eV/A)  : 3.487e-02

and FIRE will stuck also

 LARGEST GRAD (eV/A)  : 1.097e+00
 LARGEST GRAD (eV/A)  : 1.097e+00
 LARGEST GRAD (eV/A)  : 1.096e+00
 LARGEST GRAD (eV/A)  : 1.094e+00
 LARGEST GRAD (eV/A)  : 1.090e+00
 LARGEST GRAD (eV/A)  : 1.084e+00
 LARGEST GRAD (eV/A)  : 1.076e+00
 LARGEST GRAD (eV/A)  : 1.065e+00
 LARGEST GRAD (eV/A)  : 1.051e+00
 LARGEST GRAD (eV/A)  : 1.031e+00
 LARGEST GRAD (eV/A)  : 1.006e+00
 LARGEST GRAD (eV/A)  : 9.726e-01
 LARGEST GRAD (eV/A)  : 9.301e-01
 LARGEST GRAD (eV/A)  : 8.764e-01
 LARGEST GRAD (eV/A)  : 8.097e-01
 LARGEST GRAD (eV/A)  : 7.284e-01
 LARGEST GRAD (eV/A)  : 6.315e-01
 LARGEST GRAD (eV/A)  : 5.162e-01
 LARGEST GRAD (eV/A)  : 3.992e-01
 LARGEST GRAD (eV/A)  : 3.555e-01
 LARGEST GRAD (eV/A)  : 3.275e-01
 LARGEST GRAD (eV/A)  : 3.313e-01
 LARGEST GRAD (eV/A)  : 3.321e-01
 LARGEST GRAD (eV/A)  : 3.799e-01
 LARGEST GRAD (eV/A)  : 4.094e-01
 LARGEST GRAD (eV/A)  : 4.121e-01
 LARGEST GRAD (eV/A)  : 4.005e-01
 LARGEST GRAD (eV/A)  : 3.691e-01
 LARGEST GRAD (eV/A)  : 3.105e-01
 LARGEST GRAD (eV/A)  : 3.399e-01
 LARGEST GRAD (eV/A)  : 3.774e-01
 LARGEST GRAD (eV/A)  : 3.948e-01
 LARGEST GRAD (eV/A)  : 3.955e-01
 LARGEST GRAD (eV/A)  : 3.808e-01
 LARGEST GRAD (eV/A)  : 3.533e-01
 LARGEST GRAD (eV/A)  : 3.383e-01
 LARGEST GRAD (eV/A)  : 3.419e-01
 LARGEST GRAD (eV/A)  : 3.447e-01
 LARGEST GRAD (eV/A)  : 3.467e-01
 LARGEST GRAD (eV/A)  : 3.485e-01
 LARGEST GRAD (eV/A)  : 3.500e-01
 LARGEST GRAD (eV/A)  : 3.511e-01
 LARGEST GRAD (eV/A)  : 3.513e-01
 LARGEST GRAD (eV/A)  : 3.512e-01
 LARGEST GRAD (eV/A)  : 3.514e-01
 LARGEST GRAD (eV/A)  : 3.498e-01
 LARGEST GRAD (eV/A)  : 3.485e-01
 LARGEST GRAD (eV/A)  : 3.471e-01
 LARGEST GRAD (eV/A)  : 3.453e-01
 LARGEST GRAD (eV/A)  : 3.435e-01
 LARGEST GRAD (eV/A)  : 3.415e-01
 LARGEST GRAD (eV/A)  : 3.394e-01
 LARGEST GRAD (eV/A)  : 3.367e-01
 LARGEST GRAD (eV/A)  : 3.339e-01
 LARGEST GRAD (eV/A)  : 3.320e-01
 LARGEST GRAD (eV/A)  : 3.301e-01
 LARGEST GRAD (eV/A)  : 3.283e-01
 LARGEST GRAD (eV/A)  : 3.261e-01
 LARGEST GRAD (eV/A)  : 3.242e-01
 LARGEST GRAD (eV/A)  : 3.221e-01
 LARGEST GRAD (eV/A)  : 3.207e-01
 LARGEST GRAD (eV/A)  : 3.193e-01
 LARGEST GRAD (eV/A)  : 3.175e-01
 LARGEST GRAD (eV/A)  : 3.161e-01
 LARGEST GRAD (eV/A)  : 3.145e-01
 LARGEST GRAD (eV/A)  : 3.146e-01
 LARGEST GRAD (eV/A)  : 3.125e-01
 LARGEST GRAD (eV/A)  : 3.108e-01
 LARGEST GRAD (eV/A)  : 3.096e-01
 LARGEST GRAD (eV/A)  : 3.098e-01
 LARGEST GRAD (eV/A)  : 3.091e-01
 LARGEST GRAD (eV/A)  : 3.077e-01
 LARGEST GRAD (eV/A)  : 3.069e-01
 LARGEST GRAD (eV/A)  : 3.070e-01
 LARGEST GRAD (eV/A)  : 3.063e-01
 LARGEST GRAD (eV/A)  : 3.053e-01
 LARGEST GRAD (eV/A)  : 3.055e-01
 LARGEST GRAD (eV/A)  : 3.056e-01
 LARGEST GRAD (eV/A)  : 3.054e-01
 LARGEST GRAD (eV/A)  : 3.048e-01
 LARGEST GRAD (eV/A)  : 3.052e-01
 LARGEST GRAD (eV/A)  : 3.058e-01
 LARGEST GRAD (eV/A)  : 3.052e-01
 LARGEST GRAD (eV/A)  : 3.051e-01
 LARGEST GRAD (eV/A)  : 3.050e-01
 LARGEST GRAD (eV/A)  : 3.057e-01
 LARGEST GRAD (eV/A)  : 3.053e-01
 LARGEST GRAD (eV/A)  : 3.051e-01
 LARGEST GRAD (eV/A)  : 3.050e-01
 LARGEST GRAD (eV/A)  : 3.050e-01
 LARGEST GRAD (eV/A)  : 3.044e-01
 LARGEST GRAD (eV/A)  : 3.043e-01
 LARGEST GRAD (eV/A)  : 3.045e-01
 LARGEST GRAD (eV/A)  : 3.043e-01
 LARGEST GRAD (eV/A)  : 3.032e-01
 LARGEST GRAD (eV/A)  : 3.032e-01
 LARGEST GRAD (eV/A)  : 3.034e-01
 LARGEST GRAD (eV/A)  : 3.025e-01
 LARGEST GRAD (eV/A)  : 3.039e-01
 LARGEST GRAD (eV/A)  : 3.027e-01
 LARGEST GRAD (eV/A)  : 3.042e-01
 LARGEST GRAD (eV/A)  : 3.032e-01
 LARGEST GRAD (eV/A)  : 3.039e-01
 LARGEST GRAD (eV/A)  : 3.048e-01
 LARGEST GRAD (eV/A)  : 3.050e-01
 LARGEST GRAD (eV/A)  : 3.066e-01
 LARGEST GRAD (eV/A)  : 3.070e-01
 LARGEST GRAD (eV/A)  : 3.085e-01
 LARGEST GRAD (eV/A)  : 3.080e-01
 LARGEST GRAD (eV/A)  : 3.094e-01
 LARGEST GRAD (eV/A)  : 3.096e-01
 LARGEST GRAD (eV/A)  : 3.110e-01
 LARGEST GRAD (eV/A)  : 3.115e-01
 LARGEST GRAD (eV/A)  : 3.122e-01
 LARGEST GRAD (eV/A)  : 3.132e-01
 LARGEST GRAD (eV/A)  : 3.137e-01
 LARGEST GRAD (eV/A)  : 3.140e-01
 LARGEST GRAD (eV/A)  : 3.142e-01
 LARGEST GRAD (eV/A)  : 3.148e-01
 LARGEST GRAD (eV/A)  : 3.148e-01
 LARGEST GRAD (eV/A)  : 3.148e-01
 LARGEST GRAD (eV/A)  : 3.158e-01
 LARGEST GRAD (eV/A)  : 3.152e-01
 LARGEST GRAD (eV/A)  : 3.163e-01
 LARGEST GRAD (eV/A)  : 3.152e-01
 LARGEST GRAD (eV/A)  : 3.154e-01
 LARGEST GRAD (eV/A)  : 3.144e-01
 LARGEST GRAD (eV/A)  : 3.153e-01
 LARGEST GRAD (eV/A)  : 3.141e-01
 LARGEST GRAD (eV/A)  : 3.159e-01
 LARGEST GRAD (eV/A)  : 3.142e-01
 LARGEST GRAD (eV/A)  : 3.150e-01
 LARGEST GRAD (eV/A)  : 3.135e-01
 LARGEST GRAD (eV/A)  : 3.152e-01
 LARGEST GRAD (eV/A)  : 3.138e-01
 LARGEST GRAD (eV/A)  : 3.156e-01
 LARGEST GRAD (eV/A)  : 3.129e-01
 LARGEST GRAD (eV/A)  : 3.150e-01
 LARGEST GRAD (eV/A)  : 3.136e-01
 LARGEST GRAD (eV/A)  : 3.153e-01
 LARGEST GRAD (eV/A)  : 3.141e-01
 LARGEST GRAD (eV/A)  : 3.148e-01
 LARGEST GRAD (eV/A)  : 3.142e-01
 LARGEST GRAD (eV/A)  : 3.151e-01
 LARGEST GRAD (eV/A)  : 3.140e-01
 LARGEST GRAD (eV/A)  : 3.150e-01
 LARGEST GRAD (eV/A)  : 3.139e-01
 LARGEST GRAD (eV/A)  : 3.150e-01
 LARGEST GRAD (eV/A)  : 3.146e-01
 LARGEST GRAD (eV/A)  : 3.144e-01
 LARGEST GRAD (eV/A)  : 3.145e-01
 LARGEST GRAD (eV/A)  : 3.134e-01
 LARGEST GRAD (eV/A)  : 3.147e-01
 LARGEST GRAD (eV/A)  : 3.126e-01
 LARGEST GRAD (eV/A)  : 3.142e-01
 LARGEST GRAD (eV/A)  : 3.125e-01
 LARGEST GRAD (eV/A)  : 3.141e-01
 LARGEST GRAD (eV/A)  : 3.120e-01
 LARGEST GRAD (eV/A)  : 3.117e-01
 LARGEST GRAD (eV/A)  : 3.111e-01
 LARGEST GRAD (eV/A)  : 3.131e-01
 LARGEST GRAD (eV/A)  : 3.107e-01
 LARGEST GRAD (eV/A)  : 3.115e-01
 LARGEST GRAD (eV/A)  : 3.114e-01
 LARGEST GRAD (eV/A)  : 3.126e-01
 LARGEST GRAD (eV/A)  : 3.110e-01
 LARGEST GRAD (eV/A)  : 3.119e-01
 LARGEST GRAD (eV/A)  : 3.103e-01
 LARGEST GRAD (eV/A)  : 3.125e-01
 LARGEST GRAD (eV/A)  : 3.119e-01
 LARGEST GRAD (eV/A)  : 3.123e-01
 LARGEST GRAD (eV/A)  : 3.112e-01
 LARGEST GRAD (eV/A)  : 3.132e-01
 LARGEST GRAD (eV/A)  : 3.121e-01
 LARGEST GRAD (eV/A)  : 3.126e-01
 LARGEST GRAD (eV/A)  : 3.124e-01
 LARGEST GRAD (eV/A)  : 3.124e-01
 LARGEST GRAD (eV/A)  : 3.131e-01
 LARGEST GRAD (eV/A)  : 3.129e-01
 LARGEST GRAD (eV/A)  : 3.135e-01
 LARGEST GRAD (eV/A)  : 3.128e-01
 LARGEST GRAD (eV/A)  : 3.135e-01
 LARGEST GRAD (eV/A)  : 3.132e-01
 LARGEST GRAD (eV/A)  : 3.139e-01
 LARGEST GRAD (eV/A)  : 3.127e-01
 LARGEST GRAD (eV/A)  : 3.142e-01
 LARGEST GRAD (eV/A)  : 3.130e-01
 LARGEST GRAD (eV/A)  : 3.136e-01
 LARGEST GRAD (eV/A)  : 3.134e-01
 LARGEST GRAD (eV/A)  : 3.130e-01
 LARGEST GRAD (eV/A)  : 3.135e-01
 LARGEST GRAD (eV/A)  : 3.127e-01
 LARGEST GRAD (eV/A)  : 3.138e-01
 LARGEST GRAD (eV/A)  : 3.128e-01
 LARGEST GRAD (eV/A)  : 3.131e-01
 LARGEST GRAD (eV/A)  : 3.128e-01
 LARGEST GRAD (eV/A)  : 3.135e-01
 LARGEST GRAD (eV/A)  : 3.125e-01
 LARGEST GRAD (eV/A)  : 3.144e-01
 LARGEST GRAD (eV/A)  : 3.128e-01
 LARGEST GRAD (eV/A)  : 3.145e-01
 LARGEST GRAD (eV/A)  : 3.147e-01
 LARGEST GRAD (eV/A)  : 3.143e-01
 LARGEST GRAD (eV/A)  : 3.139e-01
 LARGEST GRAD (eV/A)  : 3.144e-01
 LARGEST GRAD (eV/A)  : 3.138e-01
 LARGEST GRAD (eV/A)  : 3.147e-01
 LARGEST GRAD (eV/A)  : 3.140e-01
 LARGEST GRAD (eV/A)  : 3.147e-01
 LARGEST GRAD (eV/A)  : 3.148e-01
 LARGEST GRAD (eV/A)  : 3.144e-01
 LARGEST GRAD (eV/A)  : 3.133e-01
 LARGEST GRAD (eV/A)  : 3.132e-01
 LARGEST GRAD (eV/A)  : 3.139e-01
 LARGEST GRAD (eV/A)  : 3.139e-01
 LARGEST GRAD (eV/A)  : 3.137e-01
 LARGEST GRAD (eV/A)  : 3.129e-01
 LARGEST GRAD (eV/A)  : 3.140e-01
 LARGEST GRAD (eV/A)  : 3.132e-01
 LARGEST GRAD (eV/A)  : 3.142e-01
 LARGEST GRAD (eV/A)  : 3.135e-01
 LARGEST GRAD (eV/A)  : 3.129e-01
 LARGEST GRAD (eV/A)  : 3.129e-01
 LARGEST GRAD (eV/A)  : 3.129e-01
 LARGEST GRAD (eV/A)  : 3.127e-01
 LARGEST GRAD (eV/A)  : 3.132e-01
 LARGEST GRAD (eV/A)  : 3.130e-01
 LARGEST GRAD (eV/A)  : 3.138e-01
 LARGEST GRAD (eV/A)  : 3.130e-01
 LARGEST GRAD (eV/A)  : 3.134e-01
 LARGEST GRAD (eV/A)  : 3.133e-01
 LARGEST GRAD (eV/A)  : 3.133e-01
 LARGEST GRAD (eV/A)  : 3.137e-01
 LARGEST GRAD (eV/A)  : 3.138e-01
 LARGEST GRAD (eV/A)  : 3.132e-01
 LARGEST GRAD (eV/A)  : 3.138e-01
 LARGEST GRAD (eV/A)  : 3.138e-01
 LARGEST GRAD (eV/A)  : 3.135e-01
 LARGEST GRAD (eV/A)  : 3.139e-01
 LARGEST GRAD (eV/A)  : 3.142e-01
 LARGEST GRAD (eV/A)  : 3.139e-01
 LARGEST GRAD (eV/A)  : 3.137e-01
 LARGEST GRAD (eV/A)  : 3.136e-01
 LARGEST GRAD (eV/A)  : 3.144e-01
 LARGEST GRAD (eV/A)  : 3.136e-01
 LARGEST GRAD (eV/A)  : 3.133e-01
 LARGEST GRAD (eV/A)  : 3.132e-01
 LARGEST GRAD (eV/A)  : 3.138e-01
 LARGEST GRAD (eV/A)  : 3.136e-01
 LARGEST GRAD (eV/A)  : 3.131e-01
 LARGEST GRAD (eV/A)  : 3.130e-01
 LARGEST GRAD (eV/A)  : 3.125e-01
 LARGEST GRAD (eV/A)  : 3.125e-01
 LARGEST GRAD (eV/A)  : 3.124e-01
 LARGEST GRAD (eV/A)  : 3.121e-01
 LARGEST GRAD (eV/A)  : 3.124e-01
 LARGEST GRAD (eV/A)  : 3.135e-01
 LARGEST GRAD (eV/A)  : 3.126e-01
 LARGEST GRAD (eV/A)  : 3.113e-01
 LARGEST GRAD (eV/A)  : 3.116e-01
 LARGEST GRAD (eV/A)  : 3.123e-01
 LARGEST GRAD (eV/A)  : 3.122e-01
 LARGEST GRAD (eV/A)  : 3.113e-01
 LARGEST GRAD (eV/A)  : 3.118e-01
 LARGEST GRAD (eV/A)  : 3.112e-01
 LARGEST GRAD (eV/A)  : 3.130e-01
 LARGEST GRAD (eV/A)  : 3.116e-01
 LARGEST GRAD (eV/A)  : 3.113e-01
 LARGEST GRAD (eV/A)  : 3.120e-01
 LARGEST GRAD (eV/A)  : 3.130e-01
 LARGEST GRAD (eV/A)  : 3.116e-01
 LARGEST GRAD (eV/A)  : 3.114e-01
 LARGEST GRAD (eV/A)  : 3.113e-01
 LARGEST GRAD (eV/A)  : 3.129e-01
 LARGEST GRAD (eV/A)  : 3.118e-01
 LARGEST GRAD (eV/A)  : 3.113e-01
 LARGEST GRAD (eV/A)  : 3.131e-01
 LARGEST GRAD (eV/A)  : 3.124e-01
 LARGEST GRAD (eV/A)  : 3.141e-01
 LARGEST GRAD (eV/A)  : 3.135e-01
 LARGEST GRAD (eV/A)  : 3.131e-01
 LARGEST GRAD (eV/A)  : 3.129e-01
 LARGEST GRAD (eV/A)  : 3.136e-01
 LARGEST GRAD (eV/A)  : 3.123e-01
 LARGEST GRAD (eV/A)  : 3.138e-01
 LARGEST GRAD (eV/A)  : 3.140e-01
 LARGEST GRAD (eV/A)  : 3.138e-01
 LARGEST GRAD (eV/A)  : 3.131e-01
 LARGEST GRAD (eV/A)  : 3.133e-01
 LARGEST GRAD (eV/A)  : 3.130e-01
 LARGEST GRAD (eV/A)  : 3.133e-01
 LARGEST GRAD (eV/A)  : 3.130e-01
 LARGEST GRAD (eV/A)  : 3.131e-01
 LARGEST GRAD (eV/A)  : 3.122e-01
 LARGEST GRAD (eV/A)  : 3.128e-01
 LARGEST GRAD (eV/A)  : 3.114e-01
 LARGEST GRAD (eV/A)  : 3.124e-01
 LARGEST GRAD (eV/A)  : 3.112e-01
 LARGEST GRAD (eV/A)  : 3.130e-01
 LARGEST GRAD (eV/A)  : 3.115e-01
 LARGEST GRAD (eV/A)  : 3.115e-01

CG is somehow better

 LARGEST GRAD (eV/A)  : 1.097e+00
 LARGEST GRAD (eV/A)  : 1.093e+00
 LARGEST GRAD (eV/A)  : 1.719e+00
 LARGEST GRAD (eV/A)  : 1.520e+00
 LARGEST GRAD (eV/A)  : 8.127e-01
 LARGEST GRAD (eV/A)  : 4.627e-01
 LARGEST GRAD (eV/A)  : 5.991e-01
 LARGEST GRAD (eV/A)  : 7.098e-01
 LARGEST GRAD (eV/A)  : 1.047e+00
 LARGEST GRAD (eV/A)  : 6.603e-01
 LARGEST GRAD (eV/A)  : 3.451e-01
 LARGEST GRAD (eV/A)  : 2.629e-01
 LARGEST GRAD (eV/A)  : 4.490e-01
 LARGEST GRAD (eV/A)  : 3.687e-01
 LARGEST GRAD (eV/A)  : 2.957e-01
 LARGEST GRAD (eV/A)  : 1.973e-01
 LARGEST GRAD (eV/A)  : 5.732e-01
 LARGEST GRAD (eV/A)  : 5.251e-01
 LARGEST GRAD (eV/A)  : 2.556e-01
 LARGEST GRAD (eV/A)  : 1.442e-01
 LARGEST GRAD (eV/A)  : 3.287e-01
 LARGEST GRAD (eV/A)  : 3.200e-01
 LARGEST GRAD (eV/A)  : 2.936e-01
 LARGEST GRAD (eV/A)  : 8.958e-02
 LARGEST GRAD (eV/A)  : 1.740e-01
 LARGEST GRAD (eV/A)  : 9.642e-02
 LARGEST GRAD (eV/A)  : 3.404e-01
 LARGEST GRAD (eV/A)  : 3.315e-01
 LARGEST GRAD (eV/A)  : 3.054e-01
 LARGEST GRAD (eV/A)  : 2.179e-01
 LARGEST GRAD (eV/A)  : 1.209e-01
 LARGEST GRAD (eV/A)  : 1.005e-01
 LARGEST GRAD (eV/A)  : 7.926e-02
 LARGEST GRAD (eV/A)  : 7.904e-02
 LARGEST GRAD (eV/A)  : 7.820e-02
 LARGEST GRAD (eV/A)  : 7.741e-02
 LARGEST GRAD (eV/A)  : 7.465e-02
 LARGEST GRAD (eV/A)  : 7.404e-02
 LARGEST GRAD (eV/A)  : 2.039e-01
 LARGEST GRAD (eV/A)  : 1.093e-01
 LARGEST GRAD (eV/A)  : 1.399e-01
 LARGEST GRAD (eV/A)  : 1.017e-01
 LARGEST GRAD (eV/A)  : 1.980e-01
 LARGEST GRAD (eV/A)  : 6.072e-02
 LARGEST GRAD (eV/A)  : 9.111e-02
 LARGEST GRAD (eV/A)  : 8.926e-02
 LARGEST GRAD (eV/A)  : 1.691e-01
 LARGEST GRAD (eV/A)  : 3.988e-01
 LARGEST GRAD (eV/A)  : 1.106e-01
 LARGEST GRAD (eV/A)  : 1.008e-01
 LARGEST GRAD (eV/A)  : 3.150e-01
 LARGEST GRAD (eV/A)  : 3.109e-01
 LARGEST GRAD (eV/A)  : 2.981e-01
 LARGEST GRAD (eV/A)  : 2.532e-01
 LARGEST GRAD (eV/A)  : 1.175e-01
 LARGEST GRAD (eV/A)  : 1.025e-01
 LARGEST GRAD (eV/A)  : 6.291e-02
 LARGEST GRAD (eV/A)  : 3.950e-02

I do consider that these relax problem should and not hard to be fixed, for optimization methods (BFGS. FIRE. BFGSLineSearch) from ASE can do these jobs efficiently with ABACUS as calculator

The results package has 12M size and cannot be upload to github, one can access it via this link:
https://www.jianguoyun.com/p/DUT7KzEQrZ-XCRjw0bIFIAA

Platform:
ABACUS: 3.4.4 (3.5.1 can also reproduce)
toolchain: intel
HPC: Rockylinux 8.5, Intel 8358
Running Settting: OMP_NUM_THREADS=4 mpirun -np 16 abacus (1node)

Task list for Issue attackers (only for developers)

  • Reproduce the performance issue on a similar system or environment.
  • Identify the specific section of the code causing the performance issue.
  • Investigate the issue and determine the root cause.
  • Research best practices and potential solutions for the identified performance issue.
  • Implement the chosen solution to address the performance issue.
  • Test the implemented solution to ensure it improves performance without introducing new issues.
  • Optimize the solution if necessary, considering trade-offs between performance and other factors (e.g., code complexity, readability, maintainability).
  • Review and incorporate any relevant feedback from users or developers.
  • Merge the improved solution into the main codebase and notify the issue reporter.

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