comparing NEB forces between siesta and FHI-aims

Asked by rezabma on 2019-06-12

Hi Nick,
I am calculating barrier energy of a chemical reaction with siesta/flos and fhi-aims. I print the iteration and forces for the codes. First for fhi-aims:
=========================
#Residual Forces in the system:
iteration0000 5.0723828773
iteration0001 3.7614843312
iteration0002 3.7520222889
iteration0003 3.5397233365
iteration0004 3.1282588486
iteration0005 2.7165211506
iteration0006 2.5095843945
iteration0007 2.5237261652
iteration0008 2.9003382647
iteration0009 3.0077362714
iteration0010 2.8794956990
iteration0011 2.5788746911
iteration0012 2.1774072529
iteration0013 1.7219935834
iteration0014 1.4499492683
iteration0015 1.5544830001
iteration0016 1.6697864575
iteration0017 1.7681668813
iteration0018 1.8741714651
iteration0019 1.8627556274
iteration0020 1.8187078730
iteration0021 1.7288986920
iteration0022 1.7151896769
iteration0023 1.6318289759
iteration0024 1.5824712138
iteration0025 1.4131015442
iteration0026 1.3686741472
iteration0027 1.1840868437
iteration0028 1.1336685240
iteration0029 1.3852295358
iteration0030 0.9586090713
iteration0031 0.9305237797
iteration0032 0.8983369202
iteration0033 1.4230296547
iteration0034 0.7934777223
iteration0035 0.7637485000
iteration0036 0.7411720002
iteration0037 1.4697039370
iteration0038 0.6368029253
iteration0039 0.6363771399
iteration0040 0.6238204797
iteration0041 1.4844785791
iteration0042 0.5875650999
iteration0043 0.5809965495
iteration0044 0.5707369864
iteration0045 1.3129072475
iteration0046 0.5311164615
iteration0047 0.5297646804
iteration0048 0.5184747895
iteration0049 1.3317400294
iteration0050 0.4838963659
iteration0051 0.4815962225
iteration0052 0.4712473327
iteration0053 1.2158481154
iteration0054 0.4424541786
iteration0055 0.4331247790
iteration0056 0.4449604065
iteration0057 1.2149758965
iteration0058 0.4175303270
iteration0059 0.4036468152
iteration0060 0.4193109979
iteration0061 1.1140029326
iteration0062 0.3910946668
iteration0063 0.3788164594
iteration0064 0.3932442266
iteration0065 1.0534219684
iteration0066 0.3643402671
iteration0067 0.3547078524
iteration0068 0.3666943501
iteration0069 0.9676364077
iteration0070 0.3380347222
iteration0071 0.3294574733
iteration0072 0.3389732269
iteration0073 0.8762896257
iteration0074 0.3118252262
iteration0075 0.3039105143
iteration0076 0.3132176993
iteration0077 0.7503462067
iteration0078 0.2881352997
iteration0079 0.2796165650
iteration0080 0.2880969895
iteration0081 0.6663338686
iteration0082 0.2691819839
iteration0083 0.2604969733
iteration0084 0.2679331157
iteration0085 0.6130240802
iteration0086 0.2516846126
iteration0087 0.2436247184
iteration0088 0.2502396902
iteration0089 0.5583666660
iteration0090 0.2350406565
iteration0091 0.2272048359
iteration0092 0.2337890094
iteration0093 0.5037807316
iteration0094 0.2219852189
iteration0095 0.2141259934
iteration0096 0.2204824171
iteration0097 0.4626056487
iteration0098 0.2100945490
iteration0099 0.2023143302
iteration0100 0.2085569084
iteration0101 0.4272912003
iteration0102 0.1997223820
iteration0103 0.1919445319
iteration0104 0.1980651382
iteration0105 0.3985080956
iteration0106 0.1902170064
iteration0107 0.1825562375
iteration0108 0.1885625981
iteration0109 0.3724818130
iteration0110 0.1819740354
iteration0111 0.1794796491
iteration0112 0.1799286222
iteration0113 0.3449640560
iteration0114 0.1737079607
iteration0115 0.1815936155
iteration0116 0.1718669903
iteration0117 0.3192468779
iteration0118 0.1667688819
iteration0119 0.1881248300
iteration0120 0.1648074843
iteration0121 0.3022417281
iteration0122 0.1603214218
iteration0123 0.1847772213
iteration0124 0.1584603368
iteration0125 0.2810047115
iteration0126 0.1545033780
iteration0127 0.1887290034
iteration0128 0.1523747791
iteration0129 0.2717274983
iteration0130 0.1487253037
System has converged.
------------------------------------------------------------------------for climbing part---------------------------
#Residual Forces in the Climbing image:
iteration0131 0.9384067849891163
iteration0132 0.8847091699035403
iteration0133 0.7837938991884954
iteration0134 0.6427688407218910
iteration0135 0.4727409889749380
iteration0136 0.3576077018928469
iteration0137 0.3218599753537901
iteration0138 0.2791110121833400
iteration0139 0.2927738117624221
iteration0140 0.4041407721826251
iteration0141 0.4574750660091156
iteration0142 0.4363015825517463
iteration0143 0.3303072292990020
iteration0144 0.1603525930868303
iteration0145 0.1421938062205206
iteration0146 0.3272573868274601
iteration0147 0.3085241903597172
iteration0148 0.2723040747297691
iteration0149 0.2210767391016554
iteration0150 0.1585702274639856
iteration0151 0.1388387572280268
iteration0152 0.1367866085073162
iteration0153 0.1369435671557847
iteration0154 0.1369435194008475
iteration0155 0.1437612725823366
iteration0156 0.1576551408605078
iteration0157 0.1401626466208951
iteration0158 0.1346934429317485
iteration0159 0.1332728235099691
iteration0160 0.1313638695321109
iteration0161 0.1362303211430806
iteration0162 0.1271473171141705
iteration0163 0.1242025026840446
iteration0164 0.1215413618942229
iteration0165 0.1169897459599823
iteration0166 0.1109554889546667
iteration0167 0.1051696143209956
iteration0168 0.0925448018420598
iteration0169 0.1152588147173726
iteration0170 0.0657393609097643
iteration0171 0.0763314909932423
iteration0172 0.1530254229090057
iteration0173 0.2199673973848106
iteration0174 0.3306600119609408
iteration0175 0.0720682707983068
iteration0176 0.2470713610261830
iteration0177 0.1961241337890725
iteration0178 0.1058173872261851
iteration0179 0.0300728202353196
Climbing image has converged.
======================================================

so, you see that after 179 iteration, climbing process is also converged.

But it is for siesta/flos. I use neb.results file for maximum force and barrier for each iteration:

======================================
Iteration Number 1 Max Force: 5.751418 Barrier: 4.152408
Iteration Number 2 Max Force: 12.123195 Barrier: 3.564763
Iteration Number 3 Max Force: 4.681103 Barrier: 3.193877
Iteration Number 4 Max Force: 6.684688 Barrier: 3.311292
Iteration Number 5 Max Force: 5.868595 Barrier: 3.173671
Iteration Number 6 Max Force: 4.949286 Barrier: 2.871888
Iteration Number 7 Max Force: 4.519764 Barrier: 2.718371
Iteration Number 8 Max Force: 3.968407 Barrier: 2.712136
Iteration Number 9 Max Force: 3.917891 Barrier: 2.694362
Iteration Number 10 Max Force: 3.877108 Barrier: 2.667665
Iteration Number 11 Max Force: 3.861751 Barrier: 2.635541
Iteration Number 12 Max Force: 3.884419 Barrier: 2.600798
Iteration Number 13 Max Force: 3.940289 Barrier: 2.564641
Iteration Number 14 Max Force: 3.939095 Barrier: 2.522529
Iteration Number 15 Max Force: 3.936004 Barrier: 2.471584
Iteration Number 16 Max Force: 3.930807 Barrier: 2.409733
Iteration Number 17 Max Force: 3.923026 Barrier: 2.337528
Iteration Number 18 Max Force: 3.913535 Barrier: 2.259790
Iteration Number 19 Max Force: 3.901843 Barrier: 2.183803
Iteration Number 20 Max Force: 3.888109 Barrier: 2.102841
Iteration Number 21 Max Force: 3.872881 Barrier: 2.017730
Iteration Number 22 Max Force: 3.857011 Barrier: 1.967663
Iteration Number 23 Max Force: 3.841103 Barrier: 1.930550
Iteration Number 24 Max Force: 3.824705 Barrier: 1.887144
Iteration Number 25 Max Force: 3.805423 Barrier: 1.897111
Iteration Number 26 Max Force: 3.784817 Barrier: 1.884757
Iteration Number 27 Max Force: 3.747044 Barrier: 1.858332
Iteration Number 28 Max Force: 3.662156 Barrier: 1.840776
Iteration Number 29 Max Force: 3.559381 Barrier: 1.841595
Iteration Number 30 Max Force: 3.562388 Barrier: 1.840328
Iteration Number 31 Max Force: 3.570619 Barrier: 1.836705
Iteration Number 32 Max Force: 3.581231 Barrier: 1.831287
Iteration Number 33 Max Force: 3.591686 Barrier: 1.824935
Iteration Number 34 Max Force: 3.592016 Barrier: 1.818664
Iteration Number 35 Max Force: 3.592781 Barrier: 1.813361
Iteration Number 36 Max Force: 3.593663 Barrier: 1.808996
Iteration Number 37 Max Force: 3.594790 Barrier: 1.805328
Iteration Number 38 Max Force: 3.595183 Barrier: 1.800784
Iteration Number 39 Max Force: 3.593981 Barrier: 1.793116
Iteration Number 40 Max Force: 3.593151 Barrier: 1.781017
Iteration Number 41 Max Force: 3.592307 Barrier: 1.766258
Iteration Number 42 Max Force: 3.592786 Barrier: 1.753465
Iteration Number 43 Max Force: 3.594691 Barrier: 1.743299
Iteration Number 44 Max Force: 3.600244 Barrier: 1.728819
Iteration Number 45 Max Force: 3.610240 Barrier: 1.705554
Iteration Number 46 Max Force: 3.625986 Barrier: 1.683936
Iteration Number 47 Max Force: 3.648012 Barrier: 1.671439
Iteration Number 48 Max Force: 3.676467 Barrier: 1.644986
Iteration Number 49 Max Force: 3.709021 Barrier: 1.607331
Iteration Number 50 Max Force: 3.741310 Barrier: 1.594798
Iteration Number 51 Max Force: 3.775767 Barrier: 1.589421
Iteration Number 52 Max Force: 3.785543 Barrier: 1.577247
Iteration Number 53 Max Force: 3.758143 Barrier: 1.568732
Iteration Number 54 Max Force: 3.696903 Barrier: 1.572498
Iteration Number 55 Max Force: 3.694825 Barrier: 1.572020
Iteration Number 56 Max Force: 3.692503 Barrier: 1.570675
Iteration Number 57 Max Force: 3.688688 Barrier: 1.568734
Iteration Number 58 Max Force: 3.682938 Barrier: 1.566594
Iteration Number 59 Max Force: 3.675991 Barrier: 1.564655
Iteration Number 60 Max Force: 3.668887 Barrier: 1.563173
Iteration Number 61 Max Force: 3.661061 Barrier: 1.562042
Iteration Number 62 Max Force: 3.653637 Barrier: 1.561026
Iteration Number 63 Max Force: 3.647311 Barrier: 1.559498
Iteration Number 64 Max Force: 3.644219 Barrier: 1.556657
Iteration Number 65 Max Force: 3.643415 Barrier: 1.551851
Iteration Number 66 Max Force: 3.644520 Barrier: 1.545193
Iteration Number 67 Max Force: 3.642491 Barrier: 1.537818
Iteration Number 68 Max Force: 3.639993 Barrier: 1.530781
Iteration Number 69 Max Force: 3.636870 Barrier: 1.522458
Iteration Number 70 Max Force: 3.632782 Barrier: 1.509210
Iteration Number 71 Max Force: 3.627314 Barrier: 1.491585
Iteration Number 72 Max Force: 3.619369 Barrier: 1.475359
Iteration Number 73 Max Force: 3.608235 Barrier: 1.456186
Iteration Number 74 Max Force: 3.591607 Barrier: 1.425052
Iteration Number 75 Max Force: 3.569515 Barrier: 1.400254
Iteration Number 76 Max Force: 3.538324 Barrier: 1.376304
Iteration Number 77 Max Force: 3.495097 Barrier: 1.335749
Iteration Number 78 Max Force: 3.436996 Barrier: 1.336332
Iteration Number 79 Max Force: 3.362450 Barrier: 1.332295
Iteration Number 80 Max Force: 3.258618 Barrier: 1.317265
Iteration Number 81 Max Force: 3.126377 Barrier: 1.305299
Iteration Number 82 Max Force: 2.981730 Barrier: 1.317191
Iteration Number 83 Max Force: 2.847242 Barrier: 1.294662
Iteration Number 84 Max Force: 2.730745 Barrier: 1.297240
Iteration Number 85 Max Force: 2.731574 Barrier: 1.289385
Iteration Number 86 Max Force: 2.734571 Barrier: 1.273619
Iteration Number 87 Max Force: 2.731380 Barrier: 1.269799
Iteration Number 88 Max Force: 2.727975 Barrier: 1.268506
Iteration Number 89 Max Force: 2.725050 Barrier: 1.267997
Iteration Number 90 Max Force: 2.721759 Barrier: 1.267213
Iteration Number 91 Max Force: 2.716652 Barrier: 1.266278
Iteration Number 92 Max Force: 2.707403 Barrier: 1.265334
Iteration Number 93 Max Force: 2.699347 Barrier: 1.264438
Iteration Number 94 Max Force: 2.686277 Barrier: 1.263457
Iteration Number 95 Max Force: 2.766639 Barrier: 1.262193
Iteration Number 96 Max Force: 2.884888 Barrier: 1.260344
Iteration Number 97 Max Force: 2.881008 Barrier: 1.257643
Iteration Number 98 Max Force: 2.872988 Barrier: 1.254085
Iteration Number 99 Max Force: 2.860934 Barrier: 1.249986
Iteration Number 100 Max Force: 2.845359 Barrier: 1.245361
Iteration Number 101 Max Force: 2.827074 Barrier: 1.239236
Iteration Number 102 Max Force: 2.806834 Barrier: 1.230796
Iteration Number 103 Max Force: 2.785192 Barrier: 1.221125
Iteration Number 104 Max Force: 2.763264 Barrier: 1.210406
Iteration Number 105 Max Force: 2.744162 Barrier: 1.195504
Iteration Number 106 Max Force: 2.729113 Barrier: 1.178571
Iteration Number 107 Max Force: 2.718941 Barrier: 1.160093
Iteration Number 108 Max Force: 2.716162 Barrier: 1.133728
Iteration Number 109 Max Force: 2.723258 Barrier: 1.113517
Iteration Number 110 Max Force: 2.748854 Barrier: 1.072394
Iteration Number 111 Max Force: 2.808300 Barrier: 1.072693
Iteration Number 112 Max Force: 2.933376 Barrier: 1.050834
Iteration Number 113 Max Force: 3.082251 Barrier: 1.031403
Iteration Number 114 Max Force: 3.151003 Barrier: 1.031189
Iteration Number 115 Max Force: 3.026001 Barrier: 1.030601
Iteration Number 116 Max Force: 3.013920 Barrier: 1.029780
Iteration Number 117 Max Force: 2.995510 Barrier: 1.028877
Iteration Number 118 Max Force: 2.968385 Barrier: 1.027968
Iteration Number 119 Max Force: 2.967860 Barrier: 1.026970
Iteration Number 120 Max Force: 2.967321 Barrier: 1.025579
Iteration Number 121 Max Force: 2.966539 Barrier: 1.023548
Iteration Number 122 Max Force: 2.965197 Barrier: 1.020813
Iteration Number 123 Max Force: 2.961296 Barrier: 1.017618
Iteration Number 124 Max Force: 2.956547 Barrier: 1.014031
Iteration Number 125 Max Force: 2.950348 Barrier: 1.009405
Iteration Number 126 Max Force: 2.942605 Barrier: 1.003070
Iteration Number 127 Max Force: 2.937374 Barrier: 1.003399
Iteration Number 128 Max Force: 2.930863 Barrier: 1.004419
Iteration Number 129 Max Force: 2.921671 Barrier: 1.006214
Iteration Number 130 Max Force: 2.909618 Barrier: 1.006194
Iteration Number 131 Max Force: 2.896408 Barrier: 1.006131
Iteration Number 132 Max Force: 2.882060 Barrier: 1.006030
Iteration Number 133 Max Force: 2.864547 Barrier: 1.005885
Iteration Number 134 Max Force: 2.865619 Barrier: 1.005697
Iteration Number 135 Max Force: 2.866746 Barrier: 1.005468
Iteration Number 136 Max Force: 2.867572 Barrier: 1.005166
Iteration Number 137 Max Force: 2.867717 Barrier: 1.004770
Iteration Number 138 Max Force: 2.868160 Barrier: 1.004264
Iteration Number 139 Max Force: 2.867951 Barrier: 1.003617
Iteration Number 140 Max Force: 2.866910 Barrier: 1.002801
Iteration Number 141 Max Force: 2.864712 Barrier: 1.001775
Iteration Number 142 Max Force: 2.861029 Barrier: 1.000491
Iteration Number 143 Max Force: 2.859705 Barrier: 0.998898
Iteration Number 144 Max Force: 2.857836 Barrier: 0.996920
Iteration Number 145 Max Force: 2.855197 Barrier: 0.994479
Iteration Number 146 Max Force: 2.854540 Barrier: 0.994610
Iteration Number 147 Max Force: 2.853693 Barrier: 0.995009
Iteration Number 148 Max Force: 2.852610 Barrier: 0.995682
Iteration Number 149 Max Force: 2.851174 Barrier: 0.996635
Iteration Number 150 Max Force: 2.848617 Barrier: 0.996629
Iteration Number 151 Max Force: 2.845204 Barrier: 0.996604
Iteration Number 152 Max Force: 2.840908 Barrier: 0.996565
Iteration Number 153 Max Force: 2.835671 Barrier: 0.996512
Iteration Number 154 Max Force: 2.829332 Barrier: 0.996440
Iteration Number 155 Max Force: 2.821681 Barrier: 0.996355
Iteration Number 156 Max Force: 2.812287 Barrier: 0.996241
Iteration Number 157 Max Force: 2.801426 Barrier: 0.996095
Iteration Number 158 Max Force: 2.789015 Barrier: 0.995910
Iteration Number 159 Max Force: 2.776022 Barrier: 0.995673
Iteration Number 160 Max Force: 2.763227 Barrier: 0.995376
Iteration Number 161 Max Force: 2.750252 Barrier: 0.995001
Iteration Number 162 Max Force: 2.748876 Barrier: 0.994534
Iteration Number 163 Max Force: 2.747288 Barrier: 0.993954
Iteration Number 164 Max Force: 2.745273 Barrier: 0.993237
Iteration Number 165 Max Force: 2.743981 Barrier: 0.992351
Iteration Number 166 Max Force: 2.742491 Barrier: 0.991257
Iteration Number 167 Max Force: 2.740688 Barrier: 0.989911
Iteration Number 168 Max Force: 2.739169 Barrier: 0.988266
Iteration Number 169 Max Force: 2.737197 Barrier: 0.986277
Iteration Number 170 Max Force: 2.736300 Barrier: 0.986419
Iteration Number 171 Max Force: 2.735040 Barrier: 0.986412
Iteration Number 172 Max Force: 2.733359 Barrier: 0.986393
Iteration Number 173 Max Force: 2.731106 Barrier: 0.986364
Iteration Number 174 Max Force: 2.728336 Barrier: 0.986320
Iteration Number 175 Max Force: 2.724959 Barrier: 0.986267
Iteration Number 176 Max Force: 2.720828 Barrier: 0.986201
Iteration Number 177 Max Force: 2.715837 Barrier: 0.986115
Iteration Number 178 Max Force: 2.709898 Barrier: 0.986003
Iteration Number 179 Max Force: 2.703404 Barrier: 0.985861
Iteration Number 180 Max Force: 2.696619 Barrier: 0.985680
Iteration Number 181 Max Force: 2.696154 Barrier: 0.985451
Iteration Number 182 Max Force: 2.695558 Barrier: 0.985165
Iteration Number 183 Max Force: 2.694767 Barrier: 0.984809
Iteration Number 184 Max Force: 2.693741 Barrier: 0.984366
Iteration Number 185 Max Force: 2.692381 Barrier: 0.983823
Iteration Number 186 Max Force: 2.690860 Barrier: 0.983148
Iteration Number 187 Max Force: 2.689070 Barrier: 0.982322
Iteration Number 188 Max Force: 2.687011 Barrier: 0.981306
Iteration Number 189 Max Force: 2.684665 Barrier: 0.980063
Iteration Number 190 Max Force: 2.683452 Barrier: 0.978563
Iteration Number 191 Max Force: 2.681930 Barrier: 0.976772
Iteration Number 192 Max Force: 2.679987 Barrier: 0.974660
Iteration Number 193 Max Force: 2.677564 Barrier: 0.972228
Iteration Number 194 Max Force: 2.676459 Barrier: 0.972510
Iteration Number 195 Max Force: 2.675230 Barrier: 0.973358
Iteration Number 196 Max Force: 2.673696 Barrier: 0.974780
Iteration Number 197 Max Force: 2.671499 Barrier: 0.976215
Iteration Number 198 Max Force: 2.668431 Barrier: 0.977402
Iteration Number 199 Max Force: 2.664332 Barrier: 0.978375
Iteration Number 200 Max Force: 2.659278 Barrier: 0.979242
Iteration Number 201 Max Force: 2.653293 Barrier: 0.980010
Iteration Number 202 Max Force: 2.646392 Barrier: 0.980694
Iteration Number 203 Max Force: 2.639184 Barrier: 0.981319
Iteration Number 204 Max Force: 2.632078 Barrier: 0.981910
Iteration Number 205 Max Force: 2.625870 Barrier: 0.982506
Iteration Number 206 Max Force: 2.621030 Barrier: 0.983149
Iteration Number 207 Max Force: 2.618378 Barrier: 0.983895
Iteration Number 208 Max Force: 2.618325 Barrier: 0.984823
Iteration Number 209 Max Force: 2.621149 Barrier: 0.986070
Iteration Number 210 Max Force: 2.626229 Barrier: 0.987742
Iteration Number 211 Max Force: 2.631966 Barrier: 0.989900
Iteration Number 212 Max Force: 2.636538 Barrier: 0.992556
Iteration Number 213 Max Force: 2.640022 Barrier: 0.995755
Iteration Number 214 Max Force: 2.644420 Barrier: 0.999585
Iteration Number 215 Max Force: 2.647566 Barrier: 1.003769
Iteration Number 216 Max Force: 2.652352 Barrier: 1.008312
Iteration Number 217 Max Force: 2.657485 Barrier: 1.012420
Iteration Number 218 Max Force: 2.664258 Barrier: 1.015293
Iteration Number 219 Max Force: 2.672787 Barrier: 1.018221
Iteration Number 220 Max Force: 2.677544 Barrier: 1.016399
Iteration Number 221 Max Force: 2.684075 Barrier: 1.015810
Iteration Number 222 Max Force: 2.692228 Barrier: 1.015571
Iteration Number 223 Max Force: 2.701493 Barrier: 1.015009
Iteration Number 224 Max Force: 2.712655 Barrier: 1.014508
Iteration Number 225 Max Force: 2.725398 Barrier: 1.014340
Iteration Number 226 Max Force: 2.739273 Barrier: 1.014319
Iteration Number 227 Max Force: 2.753116 Barrier: 1.014253
Iteration Number 228 Max Force: 2.766645 Barrier: 1.014151
Iteration Number 229 Max Force: 2.777925 Barrier: 1.014024
Iteration Number 230 Max Force: 2.785955 Barrier: 1.013880
Iteration Number 231 Max Force: 2.788360 Barrier: 1.013727
Iteration Number 232 Max Force: 2.788837 Barrier: 1.013548
Iteration Number 233 Max Force: 2.788896 Barrier: 1.013338
Iteration Number 234 Max Force: 2.787863 Barrier: 1.013076
Iteration Number 235 Max Force: 2.786372 Barrier: 1.012730
Iteration Number 236 Max Force: 2.784683 Barrier: 1.012274
Iteration Number 237 Max Force: 2.779851 Barrier: 1.011682
Iteration Number 238 Max Force: 2.774438 Barrier: 1.010962
Iteration Number 239 Max Force: 2.768617 Barrier: 1.010109
Iteration Number 240 Max Force: 2.762403 Barrier: 1.009063
Iteration Number 241 Max Force: 2.755928 Barrier: 1.007689
Iteration Number 242 Max Force: 2.749119 Barrier: 1.005921
Iteration Number 243 Max Force: 2.742078 Barrier: 1.003853
Iteration Number 244 Max Force: 2.742206 Barrier: 1.001313
Iteration Number 245 Max Force: 2.742469 Barrier: 0.998003
Iteration Number 246 Max Force: 2.742836 Barrier: 0.994295
Iteration Number 247 Max Force: 2.743283 Barrier: 0.989837
Iteration Number 248 Max Force: 2.743745 Barrier: 0.984392
Iteration Number 249 Max Force: 2.744122 Barrier: 0.979494
Iteration Number 250 Max Force: 2.744426 Barrier: 0.971767
Iteration Number 251 Max Force: 2.743893 Barrier: 0.968436
Iteration Number 252 Max Force: 2.743587 Barrier: 0.965351
Iteration Number 253 Max Force: 2.741955 Barrier: 0.962723
Iteration Number 254 Max Force: 2.738895 Barrier: 0.962629
Iteration Number 255 Max Force: 2.734407 Barrier: 0.962376
Iteration Number 256 Max Force: 2.727368 Barrier: 0.962023
Iteration Number 257 Max Force: 2.716998 Barrier: 0.961640
Iteration Number 258 Max Force: 2.702647 Barrier: 0.961239
Iteration Number 259 Max Force: 2.679617 Barrier: 0.960761
Iteration Number 260 Max Force: 2.678942 Barrier: 0.960060
Iteration Number 261 Max Force: 2.677284 Barrier: 0.959067
Iteration Number 262 Max Force: 2.673657 Barrier: 0.957817
Iteration Number 263 Max Force: 2.673031 Barrier: 0.956462
Iteration Number 264 Max Force: 2.672030 Barrier: 0.954937
Iteration Number 265 Max Force: 2.670660 Barrier: 0.952936
Iteration Number 266 Max Force: 2.668997 Barrier: 0.950527
Iteration Number 267 Max Force: 2.666746 Barrier: 0.948205
Iteration Number 268 Max Force: 2.664020 Barrier: 0.945293
Iteration Number 269 Max Force: 2.660378 Barrier: 0.941561
Iteration Number 270 Max Force: 2.655753 Barrier: 0.938882
Iteration Number 271 Max Force: 2.652061 Barrier: 0.938559
Iteration Number 272 Max Force: 2.646948 Barrier: 0.937944
Iteration Number 273 Max Force: 2.640169 Barrier: 0.937834
Iteration Number 274 Max Force: 2.630988 Barrier: 0.937821
Iteration Number 275 Max Force: 2.618878 Barrier: 0.937784
Iteration Number 276 Max Force: 2.603737 Barrier: 0.937732
Iteration Number 277 Max Force: 2.585570 Barrier: 0.937668
Iteration Number 278 Max Force: 2.563641 Barrier: 0.937602
Iteration Number 279 Max Force: 2.541507 Barrier: 0.937538
Iteration Number 280 Max Force: 2.517561 Barrier: 0.937467
Iteration Number 281 Max Force: 2.493626 Barrier: 0.937378
Iteration Number 282 Max Force: 2.493812 Barrier: 0.937247
Iteration Number 283 Max Force: 2.494389 Barrier: 0.937067
Iteration Number 284 Max Force: 2.495269 Barrier: 0.936831
Iteration Number 285 Max Force: 2.496546 Barrier: 0.936547
Iteration Number 286 Max Force: 2.496521 Barrier: 0.936211
Iteration Number 287 Max Force: 2.496533 Barrier: 0.935761
Iteration Number 288 Max Force: 2.496579 Barrier: 0.935133
Iteration Number 289 Max Force: 2.496617 Barrier: 0.934374
Iteration Number 290 Max Force: 2.496646 Barrier: 0.933524
Iteration Number 291 Max Force: 2.496730 Barrier: 0.932435
Iteration Number 292 Max Force: 2.496783 Barrier: 0.931207
Iteration Number 293 Max Force: 2.496762 Barrier: 0.929950
Iteration Number 294 Max Force: 2.496649 Barrier: 0.928066
Iteration Number 295 Max Force: 2.496419 Barrier: 0.926842
Iteration Number 296 Max Force: 2.496226 Barrier: 0.926552
Iteration Number 297 Max Force: 2.495779 Barrier: 0.926114
Iteration Number 298 Max Force: 2.494894 Barrier: 0.926352
Iteration Number 299 Max Force: 2.493305 Barrier: 0.926310
Iteration Number 300 Max Force: 2.490937 Barrier: 0.926204
Iteration Number 301 Max Force: 2.487574 Barrier: 0.926069
Iteration Number 302 Max Force: 2.482754 Barrier: 0.925955
Iteration Number 303 Max Force: 2.475938 Barrier: 0.925897
Iteration Number 304 Max Force: 2.467272 Barrier: 0.925897
Iteration Number 305 Max Force: 2.456399 Barrier: 0.925893
Iteration Number 306 Max Force: 2.441954 Barrier: 0.925887
Iteration Number 307 Max Force: 2.424995 Barrier: 0.925878
Iteration Number 308 Max Force: 2.404467 Barrier: 0.925868
Iteration Number 309 Max Force: 2.404947 Barrier: 0.925856
Iteration Number 310 Max Force: 2.405386 Barrier: 0.925840
Iteration Number 311 Max Force: 2.405459 Barrier: 0.925818
Iteration Number 312 Max Force: 2.405874 Barrier: 0.925793
Iteration Number 313 Max Force: 2.405971 Barrier: 0.925760
Iteration Number 314 Max Force: 2.405531 Barrier: 0.925719
Iteration Number 315 Max Force: 2.404592 Barrier: 0.925665
Iteration Number 316 Max Force: 2.404580 Barrier: 0.925598
Iteration Number 317 Max Force: 2.404387 Barrier: 0.925511
Iteration Number 318 Max Force: 2.404349 Barrier: 0.925402
Iteration Number 319 Max Force: 2.404277 Barrier: 0.925269
Iteration Number 320 Max Force: 2.404172 Barrier: 0.925108
Iteration Number 321 Max Force: 2.404047 Barrier: 0.924910
Iteration Number 322 Max Force: 2.403917 Barrier: 0.924678
Iteration Number 323 Max Force: 2.403773 Barrier: 0.924401
Iteration Number 324 Max Force: 2.403614 Barrier: 0.924068
Iteration Number 325 Max Force: 2.403437 Barrier: 0.923677
Iteration Number 326 Max Force: 2.403243 Barrier: 0.923201
Iteration Number 327 Max Force: 2.403053 Barrier: 0.922649
Iteration Number 328 Max Force: 2.402845 Barrier: 0.922014
Iteration Number 329 Max Force: 2.402674 Barrier: 0.921293
Iteration Number 330 Max Force: 2.402558 Barrier: 0.920475
Iteration Number 331 Max Force: 2.402533 Barrier: 0.919510
Iteration Number 332 Max Force: 2.402593 Barrier: 0.918438
Iteration Number 333 Max Force: 2.402815 Barrier: 0.917377
================================================================

siesta in scf is very very fast. but as you see its neb algorithm is very slow. after 333 iteration steps, the maximum force reduced to 2.4 eV/A (I see it from neb.result file), but in FHI-aims, after 130 steps its force reduced to 0.15 eV/A, and the calculation is finished after 179 steps.

Question information

Language:
English Edit question
Status:
Answered
For:
Siesta Edit question
Assignee:
No assignee Edit question
Last query:
2019-06-12
Last reply:
2019-06-12
Nick Papior (nickpapior) said : #1

For sure you have to play with the relaxation method.

If you are using LBFGS it may not behave as well as the fire algorithm.

You could try and select the same relaxation method for the images as is used in fhi-aims. This may yield a much faster convergence!

Nick Papior (nickpapior) said : #2

Also, I suspect you are constraining the atoms not part of the NEB calculation? From Siesta?

This is very important! ;)

rezabma (rezabma) said : #3

No, I didn't use any atom constraining, not for fhi-aims nor for siesta. constraining atoms causes that additional forces introduced in the images relaxations.
by the way, I used fire in the fhi-aims for image relaxation. In siesta, I used MRRR-2stage in fdf file, but I think I should set the algorith in lua files. I am not sure, in flos directory, in neb.lua, or another place.
Thanks
Reza

rezabma (rezabma) said : #4

in neb.lua file I see:

-- Setup each image relaxation method (note it is prepared for several
-- relaxation methods per-image)
local relax = {}
for i = 1, NEB.n_images do
   relax[i] = flos.FIRE{direction="global", correct="global"}
end

so, I think it uses fire algorithm similar to fhi-aims.

A more question: in FHI-aims, developers used ASE algorithm in their local codes. Is it possible that your algorithm for neb forces different from ASE ones?

Nick Papior (nickpapior) said : #5

1) MRRR2-stage is the diagonalization method, not the relaxation method.
2) Yes it is in the neb.lua file.

Second comment:
3) Yes, this is where it is. Now you need to check whether the parameters for the FIRE algorithm are the same, or at least somewhat the same. I.e. the FIRE parameters (https://siesta-project.github.io/flos/ldoc/classes/FIRE.html) determine the convergence rate. Check the values in fhi-aims since they need not be the same. :)
4) The NEB algorithm implemented is discussed here:
https://siesta-project.github.io/flos/ldoc/classes/NEB.html
Here is the relevant information:
"The NEB object implements a generic NEB algorithm as detailed in: 1. "Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points", Henkelman & Jonsson, JCP (113), 2000 2. "A climbing image nudged elastic band method for finding saddle points and minimum energy paths", Henkelman, Uberuaga, & Jonsson, JCP (113), 2000"

I don't know what ASE implements.

rezabma (rezabma) said : #6

OK. Thanks.

rezabma (rezabma) said : #7

Dear Nick,
Thanks. How about this:
‘Improved initial guess for minimum energy path calculations.’, S. Smidstrup, A. Pedersen, K. Stokbro and H. Jonsson, J. Chem. Phys. 140, 214106 (2014)

Nick Papior (nickpapior) said : #8

No it is currently not implemented.

rezabma (rezabma) said : #9

Hi Nick,
I noticed that hybrid version of DIIS+BFGS (which has been used in openmx) is very fast for NEB optimization.

Nick Papior (nickpapior) said : #10

Ok, thanks.

Can you help with this problem?

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