Model name? ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Runtime arguments (literal dictonary)? No runtime arguments given Initial parameters from query or test_generator (literal list of dicts)? [ { "prototype-label": { "source-value": "A_hP1_191_a" }, "stoichiometric-species": { "source-value": [ "Si" ] }, "a": { "source-value": 2.6513, "source-unit": "angstrom" }, "parameter-values": { "source-value": [ 0.93471127 ] }, "library-prototype-label": { "source-value": "A_hP1_191_a-001" }, "short-name": { "source-value": "Simple Hexagonal Lattice" }, "crystal-genome-source-structure-id": { "source-value": [ [ "RD_018187319395_000" ] ] }, "duplicate_reference_data": [ "RD_599850457126_000" ] } ] Step Time Energy fmax LBFGSLineSearch: 0 18:11:19 -3.674572 1.170356 LBFGSLineSearch: 1 18:11:19 -3.735293 0.470893 LBFGSLineSearch: 2 18:11:20 -3.784922 2.166408 LBFGSLineSearch: 3 18:11:20 -3.784922 2.166407 LBFGSLineSearch: 4 18:11:20 -3.740361 0.314188 LBFGSLineSearch: 5 18:11:20 -3.786678 2.094978 LBFGSLineSearch: 6 18:11:20 -3.786764 2.134061 LBFGSLineSearch: 7 18:11:20 -3.786764 2.134481 LBFGSLineSearch: 8 18:11:20 -3.786764 2.132376 LBFGSLineSearch: 9 18:11:20 -3.786773 2.120515 LBFGSLineSearch: 10 18:11:21 -3.787442 2.046404 LBFGSLineSearch: 11 18:11:21 -3.789568 2.061067 LBFGSLineSearch: 12 18:11:22 -3.789568 2.061067 LBFGSLineSearch: 13 18:11:22 -3.740755 0.316212 LBFGSLineSearch: 14 18:11:22 -3.790773 2.097263 LBFGSLineSearch: 15 18:11:22 -3.790773 2.097414 LBFGSLineSearch: 16 18:11:22 -3.794189 2.063369 LBFGSLineSearch: 17 18:11:23 -3.805861 1.944173 LBFGSLineSearch: 18 18:11:23 -3.805861 1.944173 LBFGSLineSearch: 19 18:11:23 -3.805861 1.944173 LBFGSLineSearch: 20 18:11:23 -3.740247 0.322629 LBFGSLineSearch: 21 18:11:23 -3.805867 1.954002 LBFGSLineSearch: 22 18:11:23 -3.805867 1.954406 LBFGSLineSearch: 23 18:11:23 -3.805867 1.954138 LBFGSLineSearch: 24 18:11:24 -3.806854 1.943636 LBFGSLineSearch: 25 18:11:24 -3.740093 0.322980 LBFGSLineSearch: 26 18:11:24 -3.806854 1.944559 LBFGSLineSearch: 27 18:11:24 -3.806854 1.945388 LBFGSLineSearch: 28 18:11:24 -3.807029 1.943542 LBFGSLineSearch: 29 18:11:24 -3.740064 0.323042 LBFGSLineSearch: 30 18:11:24 -3.740064 0.323344 LBFGSLineSearch: 31 18:11:24 -3.740064 0.323437 LBFGSLineSearch: 32 18:11:24 -3.806558 1.943796 LBFGSLineSearch: 33 18:11:25 -3.806558 1.943796 LBFGSLineSearch: 34 18:11:25 -3.740141 0.322876 LBFGSLineSearch: 35 18:11:25 -3.806559 1.946328 LBFGSLineSearch: 36 18:11:25 -3.806559 1.947459 LBFGSLineSearch: 37 18:11:25 -3.806559 1.948928 LBFGSLineSearch: 38 18:11:25 -3.807073 1.943519 LBFGSLineSearch: 39 18:11:25 -3.807073 1.943519 LBFGSLineSearch: 40 18:11:25 -3.740057 0.323057 LBFGSLineSearch: 41 18:11:25 -3.740057 0.323532 LBFGSLineSearch: 42 18:11:25 -3.740057 0.323707 LBFGSLineSearch: 43 18:11:26 -3.740057 0.323675 LBFGSLineSearch: 44 18:11:26 -3.806954 1.943583 LBFGSLineSearch: 45 18:11:26 -3.806954 1.943583 LBFGSLineSearch: 46 18:11:26 -3.740077 0.323015 LBFGSLineSearch: 47 18:11:27 -3.806954 1.943583 LBFGSLineSearch: 48 18:11:27 -3.806954 1.943591 LBFGSLineSearch: 49 18:11:27 -3.806954 1.943584 LBFGSLineSearch: 50 18:11:27 -3.806954 1.943584 LBFGSLineSearch: 51 18:11:27 -3.806954 1.943583 LBFGSLineSearch: 52 18:11:27 -3.806954 1.943583 LBFGSLineSearch: 53 18:11:28 -3.740077 0.323015 LBFGSLineSearch: 54 18:11:28 -3.806954 1.943583 LBFGSLineSearch: 55 18:11:28 -3.806954 1.943590 LBFGSLineSearch: 56 18:11:28 -3.806960 1.951955 LBFGSLineSearch: 57 18:11:28 -3.807146 1.984001 LBFGSLineSearch: 58 18:11:28 -3.808702 2.092544 LBFGSLineSearch: 59 18:11:28 -3.835663 1.937702 LBFGSLineSearch: 60 18:11:28 -3.835663 1.937702 LBFGSLineSearch: 61 18:11:28 -3.835663 1.937701 LBFGSLineSearch: 62 18:11:29 -3.835663 1.937701 LBFGSLineSearch: 63 18:11:29 -3.835663 1.937701 LBFGSLineSearch: 64 18:11:29 -3.629321 1.386523 LBFGSLineSearch: 65 18:11:29 -3.730608 0.579441 LBFGSLineSearch: 66 18:11:29 -3.730893 0.547671 LBFGSLineSearch: 67 18:11:29 -3.730899 0.551848 LBFGSLineSearch: 68 18:11:29 -3.730899 0.551896 LBFGSLineSearch: 69 18:11:29 -3.731755 0.535923 LBFGSLineSearch: 70 18:11:29 -3.805841 1.944184 LBFGSLineSearch: 71 18:11:30 -3.805841 1.944184 LBFGSLineSearch: 72 18:11:30 -3.740250 0.322622 LBFGSLineSearch: 73 18:11:30 -3.805847 1.957452 LBFGSLineSearch: 74 18:11:30 -3.805847 1.954417 LBFGSLineSearch: 75 18:11:30 -3.805848 1.952389 LBFGSLineSearch: 76 18:11:30 -3.805853 1.945868 LBFGSLineSearch: 77 18:11:30 -3.805858 1.944175 LBFGSLineSearch: 78 18:11:30 -3.805858 1.944175 LBFGSLineSearch: 79 18:11:30 -3.805858 1.944175 LBFGSLineSearch: 80 18:11:31 -3.805858 1.944175 LBFGSLineSearch: 81 18:11:31 -3.805858 1.944175 LBFGSLineSearch: 82 18:11:31 -3.805858 1.944175 LBFGSLineSearch: 83 18:11:31 -3.805858 1.944175 LBFGSLineSearch: 84 18:11:31 -3.740248 0.322628 LBFGSLineSearch: 85 18:11:31 -3.805863 1.949933 LBFGSLineSearch: 86 18:11:31 -3.805864 1.954249 LBFGSLineSearch: 87 18:11:31 -3.805864 1.954653 LBFGSLineSearch: 88 18:11:31 -3.805865 1.956665 LBFGSLineSearch: 89 18:11:31 -3.805869 1.961973 LBFGSLineSearch: 90 18:11:31 -3.805902 1.983180 LBFGSLineSearch: 91 18:11:31 -3.808095 2.043290 LBFGSLineSearch: 92 18:11:31 -3.823648 2.109456 LBFGSLineSearch: 93 18:11:32 -3.826012 2.080962 LBFGSLineSearch: 94 18:11:32 -3.826012 2.080962 LBFGSLineSearch: 95 18:11:32 -3.826012 2.080962 LBFGSLineSearch: 96 18:11:32 -3.826012 2.080962 LBFGSLineSearch: 97 18:11:32 -3.826012 2.080962 LBFGSLineSearch: 98 18:11:33 -3.826012 2.080962 LBFGSLineSearch: 99 18:11:33 -3.622326 1.526385 LBFGSLineSearch: 100 18:11:33 -3.730967 0.772041 LBFGSLineSearch: 101 18:11:33 -3.733424 0.514733 LBFGSLineSearch: 102 18:11:33 -3.733492 0.500787 LBFGSLineSearch: 103 18:11:33 -3.733492 0.501064 LBFGSLineSearch: 104 18:11:33 -3.733492 0.501206 LBFGSLineSearch: 105 18:11:33 -3.733492 0.501906 LBFGSLineSearch: 106 18:11:33 -3.733520 0.507968 LBFGSLineSearch: 107 18:11:33 -3.734161 0.515722 LBFGSLineSearch: 108 18:11:33 -3.799147 1.947971 LBFGSLineSearch: 109 18:11:33 -3.799147 1.947971 LBFGSLineSearch: 110 18:11:33 -3.740873 0.320125 LBFGSLineSearch: 111 18:11:33 -3.799387 2.040382 LBFGSLineSearch: 112 18:11:33 -3.799420 2.016385 LBFGSLineSearch: 113 18:11:33 -3.799420 2.015975 LBFGSLineSearch: 114 18:11:33 -3.799420 2.014030 LBFGSLineSearch: 115 18:11:33 -3.802685 1.980885 LBFGSLineSearch: 116 18:11:34 -3.806235 1.943970 LBFGSLineSearch: 117 18:11:34 -3.740192 0.322762 LBFGSLineSearch: 118 18:11:34 -3.806237 1.950536 LBFGSLineSearch: 119 18:11:34 -3.806237 1.950802 LBFGSLineSearch: 120 18:11:34 -3.806921 1.943600 LBFGSLineSearch: 121 18:11:34 -3.806921 1.943600 LBFGSLineSearch: 122 18:11:35 -3.740082 0.323004 LBFGSLineSearch: 123 18:11:35 -3.806921 1.944004 LBFGSLineSearch: 124 18:11:35 -3.806921 1.944004 LBFGSLineSearch: 125 18:11:35 -3.806921 1.945505 LBFGSLineSearch: 126 18:11:35 -3.807112 1.943498 LBFGSLineSearch: 127 18:11:35 -3.807112 1.943498 LBFGSLineSearch: 128 18:11:35 -3.807112 1.943498 LBFGSLineSearch: 129 18:11:35 -3.740050 0.323070 LBFGSLineSearch: 130 18:11:35 -3.740050 0.323704 LBFGSLineSearch: 131 18:11:35 -3.740050 0.323897 LBFGSLineSearch: 132 18:11:35 -3.740050 0.324071 LBFGSLineSearch: 133 18:11:35 -3.740051 0.324922 LBFGSLineSearch: 134 18:11:35 -3.740055 0.327510 LBFGSLineSearch: 135 18:11:35 -3.740092 0.336590 LBFGSLineSearch: 136 18:11:36 -3.803884 1.945262 LBFGSLineSearch: 137 18:11:36 -3.822386 2.129360 LBFGSLineSearch: 138 18:11:36 -3.830076 2.021535 LBFGSLineSearch: 139 18:11:36 -3.625292 1.468366 LBFGSLineSearch: 140 18:11:36 -3.731742 0.600113 LBFGSLineSearch: 141 18:11:36 -3.732434 0.529339 LBFGSLineSearch: 142 18:11:36 -3.732452 0.522086 LBFGSLineSearch: 143 18:11:36 -3.732452 0.522166 LBFGSLineSearch: 144 18:11:37 -3.733265 0.507757 LBFGSLineSearch: 145 18:11:37 -3.804893 1.944703 LBFGSLineSearch: 146 18:11:37 -3.740381 0.322282 LBFGSLineSearch: 147 18:11:37 -3.804913 1.967947 LBFGSLineSearch: 148 18:11:37 -3.804914 1.963508 LBFGSLineSearch: 149 18:11:37 -3.804914 1.962289 LBFGSLineSearch: 150 18:11:37 -3.806701 1.943719 LBFGSLineSearch: 151 18:11:37 -3.740118 0.322926 LBFGSLineSearch: 152 18:11:37 -3.806701 1.946054 LBFGSLineSearch: 153 18:11:37 -3.806701 1.947153 LBFGSLineSearch: 154 18:11:38 -3.807044 1.943534 LBFGSLineSearch: 155 18:11:38 -3.740062 0.323047 LBFGSLineSearch: 156 18:11:38 -3.740062 0.323409 LBFGSLineSearch: 157 18:11:38 -3.740062 0.323521 LBFGSLineSearch: 158 18:11:39 -3.806628 1.943758 LBFGSLineSearch: 159 18:11:39 -3.806628 1.943758 LBFGSLineSearch: 160 18:11:39 -3.740130 0.322900 LBFGSLineSearch: 161 18:11:39 -3.806628 1.945904 LBFGSLineSearch: 162 18:11:39 -3.806628 1.946785 LBFGSLineSearch: 163 18:11:39 -3.806628 1.947893 LBFGSLineSearch: 164 18:11:39 -3.807042 1.943536 LBFGSLineSearch: 165 18:11:39 -3.807042 1.943536 LBFGSLineSearch: 166 18:11:39 -3.740062 0.323046 LBFGSLineSearch: 167 18:11:39 -3.740062 0.323398 LBFGSLineSearch: 168 18:11:39 -3.740062 0.323507 LBFGSLineSearch: 169 18:11:40 -3.806605 1.943770 LBFGSLineSearch: 170 18:11:40 -3.806605 1.943770 LBFGSLineSearch: 171 18:11:40 -3.740134 0.322892 LBFGSLineSearch: 172 18:11:40 -3.806605 1.946047 LBFGSLineSearch: 173 18:11:40 -3.806606 1.947004 LBFGSLineSearch: 174 18:11:40 -3.806606 1.948219 LBFGSLineSearch: 175 18:11:40 -3.807050 1.943531 LBFGSLineSearch: 176 18:11:40 -3.740061 0.323049 LBFGSLineSearch: 177 18:11:40 -3.740061 0.323435 LBFGSLineSearch: 178 18:11:40 -3.740061 0.323554 LBFGSLineSearch: 179 18:11:41 -3.806678 1.943731 LBFGSLineSearch: 180 18:11:41 -3.806678 1.943731 LBFGSLineSearch: 181 18:11:41 -3.740122 0.322918 LBFGSLineSearch: 182 18:11:41 -3.806679 1.945586 LBFGSLineSearch: 183 18:11:41 -3.806679 1.946290 LBFGSLineSearch: 184 18:11:41 -3.806679 1.947162 LBFGSLineSearch: 185 18:11:41 -3.807021 1.943547 LBFGSLineSearch: 186 18:11:41 -3.740065 0.323039 LBFGSLineSearch: 187 18:11:41 -3.740065 0.323308 LBFGSLineSearch: 188 18:11:41 -3.740065 0.323392 LBFGSLineSearch: 189 18:11:42 -3.806940 1.943591 LBFGSLineSearch: 190 18:11:42 -3.806940 1.943591 LBFGSLineSearch: 191 18:11:42 -3.740079 0.323010 LBFGSLineSearch: 192 18:11:42 -3.806940 1.943722 LBFGSLineSearch: 193 18:11:42 -3.806940 1.943851 LBFGSLineSearch: 194 18:11:42 -3.806965 1.943577 LBFGSLineSearch: 195 18:11:42 -3.806965 1.943577 LBFGSLineSearch: 196 18:11:42 -3.740075 0.323019 LBFGSLineSearch: 197 18:11:42 -3.740075 0.323080 LBFGSLineSearch: 198 18:11:42 -3.806951 1.943584 LBFGSLineSearch: 199 18:11:42 -3.806951 1.943584 LBFGSLineSearch: 200 18:11:43 -3.740077 0.323014 The minimization failed to converge. See kim-tools.log for more info