Fmax does not reach the set value
I use abacus' lcao method to calculate the diffusion path of H in SiO2 with Dynamic NEB method of ATST.
The parameters of neb_run.py are set as follows:
```
# JamesMisaka in 2023-11-27
# Run NEB calculation on NEB images by ASE-ABACUS
# part of ATST-Tools scripts
from ase.optimize import FIRE, BFGS
from ase.io import read, write
from abacus_neb import AbacusNEB
# setting
mpi = 32
omp = 1
fmax = 0.05 # eV / Ang
neb_optimizer = FIRE # suited for CI-NEB
neb_directory = "NEBrun"
algorism = "improvedtangent" # IT-NEB is recommended
climb = True
dyneb = True
parallel = True
k = 0.10 # eV/Ang^2, spring constant
init_chain = "init_neb_chain.traj"
abacus = "abacus"
#lib_dir = "/lustre/home/2201110432/example/abacus"
lib_dir = "./"
pseudo_dir = f"{lib_dir}/"
basis_dir = f"{lib_dir}/"
# default pp and basis is supported by ase-abacus interface, need to check usage
pp = {
'Si':'Si_ONCV_PBE-1.0.upf',
'O':'O_ONCV_PBE-1.0.upf',
'H':'H_ONCV_PBE-1.0.upf',
}
basis = {
'Si':'Si_gga_9au_100Ry_3s3p2d.orb',
'O': 'O_gga_9au_100Ry_3s3p2d.orb',
'H': 'H_gga_9au_100Ry_3s2p.orb',
}
kpts = [4, 4, 4]
parameters = {
'relax_nmax': 200,
'calculation': 'scf',
'symmetry': 0,
'basis_type': 'lcao',
'ecutwfc': 250.0,
'scf_thr': 1.0e-08,
'scf_nmax': 500,
'smearing_method': 'gauss',
'smearing_sigma': 0.002,
'mixing_type': 'pulay',
'mixing_beta': 0.7,
'cal_force': 1,
'cal_stress': 1,
'kspacing': 0.10,
'kpts': kpts,
'pp': pp,
'basis': basis,
'pseudo_dir': pseudo_dir,
'basis_dir': basis_dir,
}
if __name__ == "__main__":
# running process
# read initial guessed neb chain
init_chain = read(init_chain, index=':')
neb = AbacusNEB(init_chain, parameters=parameters, parallel=parallel,
directory=neb_directory, mpi=mpi, omp=omp, abacus=abacus,
algorism=algorism, k=k, dyneb=dyneb)
neb.run(optimizer=neb_optimizer, climb=climb, fmax=fmax)
```
According to the output results, the fmax value cannot reach 0.05 and around 0.075. If I change the fmax to 0.075, it still can't converge to 0.075 and fluctuate at a value larger than 0.075. as follows:
```
Notice: Dynamic NEB method is set
Parallel calculation is auto set to False
----- Running Dynamic NEB -----
----- improvedtangent method is being used -----
----- Default scale_fmax = 1.0 -----
Step Time Energy fmax
FIRE: 0 22:59:59 -23543.521838 1.560897
FIRE: 1 00:42:08 -23543.625667 0.863522
FIRE: 2 02:24:13 -23543.694990 0.900411
FIRE: 3 04:05:07 -23543.744333 1.020795
FIRE: 4 05:43:09 -23543.808494 0.548438
FIRE: 5 07:11:27 -23543.844672 0.510978
FIRE: 6 08:41:38 -23543.855357 0.728637
FIRE: 7 10:10:51 -23543.861559 0.621778
FIRE: 8 11:44:01 -23543.870943 0.428066
FIRE: 9 13:04:06 -23543.879388 0.215936
FIRE: 10 14:13:45 -23543.884337 0.198894
FIRE: 11 15:24:14 -23543.886707 0.268543
FIRE: 12 16:34:48 -23543.889423 0.329079
FIRE: 13 17:45:17 -23543.893988 0.310069
FIRE: 14 18:56:07 -23543.900323 0.197662
FIRE: 15 19:46:28 -23543.905994 0.158732
FIRE: 16 20:26:11 -23543.909161 0.227155
FIRE: 17 21:06:14 -23543.909578 0.214376
FIRE: 18 21:46:05 -23543.910324 0.189741
FIRE: 19 22:26:13 -23543.911264 0.155589
FIRE: 20 23:06:07 -23543.912239 0.114930
FIRE: 21 23:25:56 -23543.913155 0.086062
FIRE: 22 23:35:41 -23543.914005 0.086708
FIRE: 23 23:45:20 -23543.914834 0.097372
FIRE: 24 23:55:01 -23543.915828 0.104393
FIRE: 25 00:04:44 -23543.917102 0.099037
FIRE: 26 00:14:22 -23543.918664 0.089413
FIRE: 27 00:33:57 -23543.920362 0.060374
FIRE: 28 00:43:47 -23543.922184 0.066018
FIRE: 29 00:53:27 -23543.924220 0.082759
FIRE: 30 01:03:12 -23543.924268 0.098229
FIRE: 31 01:23:01 -23543.925239 0.056123
FIRE: 32 01:32:42 -23543.926536 0.057002
FIRE: 33 01:52:00 -23543.928106 0.059025
FIRE: 34 02:11:28 -23543.929824 0.061346
FIRE: 35 02:31:03 -23543.931827 0.064499
FIRE: 36 02:50:22 -23543.933640 0.107712
FIRE: 37 03:00:02 -23543.934005 0.067645
FIRE: 38 03:09:43 -23543.935926 0.072705
FIRE: 39 03:29:04 -23543.936497 0.128907
FIRE: 40 03:38:52 -23543.937584 0.074894
FIRE: 41 03:48:31 -23543.937611 0.074947
FIRE: 42 03:58:17 -23543.937658 0.075045
FIRE: 43 04:08:00 -23543.937687 0.079497
FIRE: 44 04:17:56 -23543.937716 0.075194
FIRE: 45 04:27:59 -23543.937717 0.075201
FIRE: 46 04:38:05 -23543.937718 0.075200
FIRE: 47 04:48:22 -23543.937719 0.075208
FIRE: 48 04:58:38 -23543.937723 0.077527
FIRE: 49 05:08:51 -23543.937724 0.075210
FIRE: 50 05:19:07 -23543.937724 0.075211
FIRE: 51 05:29:18 -23543.937724 0.075211
FIRE: 52 05:39:16 -23543.937724 0.077530
FIRE: 53 05:49:06 -23543.937724 0.077530
FIRE: 54 05:58:49 -23543.937725 0.075213
FIRE: 55 06:08:48 -23543.937725 0.075213
FIRE: 56 06:18:28 -23543.937725 0.075213
FIRE: 57 06:28:29 -23543.937725 0.075213
FIRE: 58 06:38:09 -23543.937725 0.075214
FIRE: 59 06:47:53 -23543.937725 0.075214
FIRE: 60 06:57:34 -23543.937725 0.075215
FIRE: 61 07:07:11 -23543.937725 0.075215
FIRE: 62 07:16:56 -23543.937724 0.075212
FIRE: 63 07:26:58 -23543.937724 0.075213
FIRE: 64 07:36:38 -23543.937724 0.075213
FIRE: 65 07:46:20 -23543.937724 0.075213
FIRE: 66 07:56:20 -23543.937724 0.075213
FIRE: 67 08:05:59 -23543.937725 0.077485
FIRE: 68 08:15:47 -23543.937725 0.077485
FIRE: 69 08:25:29 -23543.937725 0.077499
FIRE: 70 08:35:19 -23543.937725 0.077503
FIRE: 71 08:45:15 -23543.937725 0.077503
FIRE: 72 08:54:56 -23543.937725 0.077507
FIRE: 73 09:04:47 -23543.937725 0.077507
FIRE: 74 09:14:28 -23543.937725 0.077507
FIRE: 75 09:24:10 -23543.937725 0.077507
FIRE: 76 09:34:13 -23543.937725 0.075213
FIRE: 77 09:43:52 -23543.937725 0.075213
FIRE: 78 09:53:30 -23543.937725 0.075213
FIRE: 79 10:03:10 -23543.937725 0.075213
FIRE: 80 10:13:09 -23543.937725 0.075213
FIRE: 81 10:22:55 -23543.937725 0.075213
FIRE: 82 10:32:49 -23543.937725 0.075213
FIRE: 83 10:42:38 -23543.937725 0.075213
FIRE: 84 10:52:26 -23543.937725 0.075213
FIRE: 85 11:02:19 -23543.937725 0.075213
FIRE: 86 11:12:07 -23543.937725 0.075214
FIRE: 87 11:22:00 -23543.937725 0.075214
FIRE: 88 11:31:51 -23543.937725 0.075214
FIRE: 89 11:41:42 -23543.937725 0.075214
FIRE: 90 11:51:20 -23543.937725 0.075214
FIRE: 91 12:01:04 -23543.937725 0.075214
FIRE: 92 12:10:57 -23543.937724 0.075213
FIRE: 93 12:20:52 -23543.937724 0.075211
FIRE: 94 12:30:52 -23543.937724 0.075211
FIRE: 95 12:40:54 -23543.937724 0.075211
FIRE: 96 12:50:58 -23543.937724 0.075212
FIRE: 97 13:01:00 -23543.937724 0.075214
FIRE: 98 13:11:03 -23543.937724 0.075217
FIRE: 99 13:21:21 -23543.937725 0.075218
FIRE: 100 13:31:30 -23543.937726 0.077502
FIRE: 101 13:41:30 -23543.937726 0.077502
FIRE: 102 13:51:39 -23543.937726 0.077502
FIRE: 103 14:01:26 -23543.937726 0.077502
FIRE: 104 14:11:15 -23543.937726 0.077498
FIRE: 105 14:21:15 -23543.937726 0.077498
FIRE: 106 14:31:02 -23543.937726 0.075224
FIRE: 107 14:40:46 -23543.937726 0.075224
FIRE: 108 14:50:30 -23543.937726 0.075224
FIRE: 109 15:00:09 -23543.937726 0.075224
FIRE: 110 15:09:51 -23543.937726 0.075224
FIRE: 111 15:19:50 -23543.937726 0.075224
FIRE: 112 15:29:43 -23543.937726 0.075226
FIRE: 113 15:39:32 -23543.937726 0.075226
FIRE: 114 15:49:14 -23543.937726 0.075226
FIRE: 115 15:58:58 -23543.937726 0.075226
FIRE: 116 16:08:45 -23543.937726 0.075226
FIRE: 117 16:18:32 -23543.937726 0.075226
FIRE: 118 16:28:24 -23543.937725 0.075224
FIRE: 119 16:38:06 -23543.937725 0.075224
FIRE: 120 16:47:46 -23543.937725 0.075226
FIRE: 121 16:57:51 -23543.937725 0.075225
FIRE: 122 17:07:51 -23543.937725 0.075226
FIRE: 123 17:17:31 -23543.937725 0.075226
FIRE: 124 17:27:24 -23543.937726 0.075223
FIRE: 125 17:37:16 -23543.937726 0.075224
FIRE: 126 17:47:01 -23543.937726 0.075223
FIRE: 127 17:56:43 -23543.937727 0.077491
FIRE: 128 18:06:31 -23543.937727 0.077491
FIRE: 129 18:16:22 -23543.937727 0.077491
FIRE: 130 18:26:10 -23543.937727 0.077496
FIRE: 131 18:35:48 -23543.937727 0.077493
FIRE: 132 18:45:41 -23543.937727 0.077497
FIRE: 133 18:55:20 -23543.937727 0.075225
FIRE: 134 19:05:10 -23543.937727 0.075225
FIRE: 135 19:14:56 -23543.937727 0.075225
FIRE: 136 19:24:51 -23543.937727 0.075225
FIRE: 137 19:34:33 -23543.937727 0.075225
FIRE: 138 19:44:17 -23543.937727 0.075225
FIRE: 139 19:53:58 -23543.937727 0.075225
FIRE: 140 20:03:53 -23543.937727 0.075225
FIRE: 141 20:13:35 -23543.937727 0.075226
FIRE: 142 20:23:40 -23543.937727 0.075228
FIRE: 143 20:33:26 -23543.937727 0.075228
FIRE: 144 20:43:31 -23543.937727 0.075228
FIRE: 145 20:53:11 -23543.937727 0.075228
FIRE: 146 21:03:10 -23543.937727 0.075228
FIRE: 147 21:13:17 -23543.937726 0.075225
FIRE: 148 21:22:58 -23543.937726 0.075226
FIRE: 149 21:32:45 -23543.937726 0.075227
FIRE: 150 21:42:31 -23543.937727 0.075226
FIRE: 151 21:52:49 -23543.937727 0.075228
FIRE: 152 22:02:51 -23543.937727 0.075229
FIRE: 153 22:12:37 -23543.937728 0.077135
FIRE: 154 22:22:17 -23543.937728 0.077135
FIRE: 155 22:31:56 -23543.937728 0.075228
FIRE: 156 22:41:39 -23543.937728 0.075228
FIRE: 157 22:51:19 -23543.937728 0.075228
FIRE: 158 23:01:03 -23543.937728 0.075228
FIRE: 159 23:10:54 -23543.937728 0.075228
FIRE: 160 23:20:46 -23543.937728 0.075228
FIRE: 161 23:30:44 -23543.937728 0.075228
FIRE: 162 23:40:30 -23543.937728 0.075228
FIRE: 163 23:50:10 -23543.937728 0.075227
FIRE: 164 23:59:51 -23543.937728 0.075227
FIRE: 165 00:09:31 -23543.937728 0.075227
FIRE: 166 00:19:24 -23543.937728 0.075227
FIRE: 167 00:29:09 -23543.937728 0.075227
FIRE: 168 00:38:53 -23543.937728 0.075227
FIRE: 169 00:48:38 -23543.937728 0.075227
FIRE: 170 00:58:20 -23543.937728 0.075228
FIRE: 171 01:08:03 -23543.937728 0.075227
FIRE: 172 01:18:01 -23543.937729 0.077134
FIRE: 173 01:27:35 -23543.937729 0.077134
FIRE: 174 01:37:15 -23543.937729 0.077134
FIRE: 175 01:46:52 -23543.937729 0.077134
FIRE: 176 01:56:32 -23543.937729 0.077140
FIRE: 177 02:06:08 -23543.937729 0.077100
FIRE: 178 02:15:56 -23543.937729 0.077100
FIRE: 179 02:25:31 -23543.937729 0.077100
FIRE: 180 02:35:07 -23543.937729 0.077100
FIRE: 181 02:44:58 -23543.937729 0.077100
FIRE: 182 02:55:03 -23543.937729 0.075222
FIRE: 183 03:05:07 -23543.937729 0.075222
FIRE: 184 03:14:51 -23543.937729 0.075222
FIRE: 185 03:24:38 -23543.937729 0.075222
FIRE: 186 03:34:18 -23543.937729 0.075222
FIRE: 187 03:44:08 -23543.937729 0.075222
FIRE: 188 03:53:52 -23543.937729 0.075222
FIRE: 189 04:03:34 -23543.937729 0.075222
FIRE: 190 04:13:28 -23543.937729 0.075222
FIRE: 191 04:23:16 -23543.937729 0.075222
FIRE: 192 04:33:10 -23543.937729 0.075223
FIRE: 193 04:42:54 -23543.937729 0.075223
FIRE: 194 04:52:45 -23543.937729 0.075222
FIRE: 195 05:02:24 -23543.937729 0.075222
FIRE: 196 05:12:11 -23543.937729 0.075225
FIRE: 197 05:21:47 -23543.937729 0.075226
FIRE: 198 05:31:43 -23543.937729 0.075226
FIRE: 199 05:41:26 -23543.937729 0.075226
FIRE: 200 05:51:06 -23543.937728 0.075219
FIRE: 201 06:00:54 -23543.937729 0.075217
FIRE: 202 06:10:36 -23543.937729 0.075218
FIRE: 203 06:20:15 -23543.937729 0.075218
FIRE: 204 06:29:57 -23543.937729 0.075219
FIRE: 205 06:39:39 -23543.937729 0.075223
FIRE: 206 06:49:27 -23543.937730 0.077098
FIRE: 207 06:59:01 -23543.937730 0.075221
FIRE: 208 07:08:56 -23543.937730 0.075221
FIRE: 209 07:18:32 -23543.937730 0.075221
FIRE: 210 07:28:12 -23543.937730 0.075221
FIRE: 211 07:37:49 -23543.937730 0.075221
FIRE: 212 07:47:36 -23543.937730 0.075221
FIRE: 213 07:57:41 -23543.937730 0.075221
FIRE: 214 08:07:49 -23543.937730 0.075221
FIRE: 215 08:17:34 -23543.937730 0.075221
FIRE: 216 08:27:14 -23543.937730 0.075221
FIRE: 217 08:36:54 -23543.937730 0.075221
FIRE: 218 08:46:33 -23543.937730 0.075220
FIRE: 219 08:56:07 -23543.937731 0.075220
```
Of course, if I set the fmax very large (fmx>0.5), it will converge. But isn't 0.5 too big? How can I solve this problem.
关闭于 2025-08-02 5 条评论