element(s): ['Al', 'Ca', 'Si'] AFLOW prototype label: ABC_hP3_187_a_d_e Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2061', '1.0414636'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.66666667 0.33333333 0. ]] spacegroup = 187 cell = [[4.2061, 0, 0], [-2.10305, 3.6425894508577, 0], [0, 0, 4.3805]] ========================================= Step Time Energy fmax BFGS: 0 20:02:41 -69.999796 20.171962 BFGS: 1 20:02:41 -69.071885 18.903405 BFGS: 2 20:02:41 -68.181315 17.732727 BFGS: 3 20:02:41 -67.324400 16.650545 BFGS: 4 20:02:41 -66.498309 15.648290 BFGS: 5 20:02:41 -65.700447 14.718885 BFGS: 6 20:02:41 -64.928850 13.855661 BFGS: 7 20:02:41 -64.181838 13.474740 BFGS: 8 20:02:41 -63.431160 12.682707 BFGS: 9 20:02:41 -62.706374 11.946196 BFGS: 10 20:02:41 -62.005468 11.260614 BFGS: 11 20:02:41 -61.326837 10.621440 BFGS: 12 20:02:41 -60.669117 10.024668 BFGS: 13 20:02:41 -60.030754 9.467528 BFGS: 14 20:02:41 -59.410761 8.946450 BFGS: 15 20:02:41 -58.808095 8.458625 BFGS: 16 20:02:41 -58.221862 8.001500 BFGS: 17 20:02:41 -57.651183 7.572766 BFGS: 18 20:02:41 -57.095304 7.170308 BFGS: 19 20:02:41 -56.553496 6.657226 BFGS: 20 20:02:41 -56.033538 6.301825 BFGS: 21 20:02:41 -55.526226 5.967250 BFGS: 22 20:02:41 -55.030939 5.652309 BFGS: 23 20:02:41 -54.547288 5.355337 BFGS: 24 20:02:41 -54.074703 5.075407 BFGS: 25 20:02:41 -53.612796 4.811217 BFGS: 26 20:02:41 -53.161179 4.704269 BFGS: 27 20:02:41 -52.710724 4.324982 BFGS: 28 20:02:41 -52.278734 4.102149 BFGS: 29 20:02:41 -51.855847 3.891336 BFGS: 30 20:02:41 -51.441848 3.691466 BFGS: 31 20:02:41 -51.036143 3.502536 BFGS: 32 20:02:41 -50.638595 3.323467 BFGS: 33 20:02:41 -50.248922 3.153713 BFGS: 34 20:02:41 -49.866949 3.139349 BFGS: 35 20:02:41 -49.485714 2.839208 BFGS: 36 20:02:41 -49.117074 2.694058 BFGS: 37 20:02:41 -48.754760 2.556129 BFGS: 38 20:02:41 -48.398652 2.571865 BFGS: 39 20:02:41 -48.041962 2.234697 BFGS: 40 20:02:41 -47.700483 2.051852 BFGS: 41 20:02:41 -47.367668 1.941120 BFGS: 42 20:02:41 -47.040424 1.894088 BFGS: 43 20:02:41 -46.715857 1.791147 BFGS: 44 20:02:41 -46.396591 1.639311 BFGS: 45 20:02:41 -46.084995 1.548195 BFGS: 46 20:02:41 -45.778356 1.461327 BFGS: 47 20:02:41 -45.476527 1.378483 BFGS: 48 20:02:41 -45.179396 1.299449 BFGS: 49 20:02:41 -44.886845 1.224022 BFGS: 50 20:02:41 -44.598749 1.152016 BFGS: 51 20:02:41 -44.315001 1.083253 BFGS: 52 20:02:41 -44.035488 1.017568 BFGS: 53 20:02:41 -43.760110 0.954802 BFGS: 54 20:02:41 -43.488767 0.894806 BFGS: 55 20:02:41 -43.221364 0.837443 BFGS: 56 20:02:41 -42.957980 0.782336 BFGS: 57 20:02:41 -42.698262 0.729836 BFGS: 58 20:02:41 -42.442146 0.707685 BFGS: 59 20:02:41 -42.188203 0.631387 BFGS: 60 20:02:41 -41.939087 0.508436 BFGS: 61 20:02:41 -41.698666 0.513368 BFGS: 62 20:02:41 -41.458885 0.421160 BFGS: 63 20:02:41 -41.226174 0.380242 BFGS: 64 20:02:41 -40.997049 0.340950 BFGS: 65 20:02:42 -40.771415 0.303333 BFGS: 66 20:02:42 -40.549302 0.309375 BFGS: 67 20:02:42 -40.327714 0.232610 BFGS: 68 20:02:42 -40.113543 0.238752 BFGS: 69 20:02:42 -39.899898 0.264529 BFGS: 70 20:02:42 -39.685790 0.251202 BFGS: 71 20:02:42 -39.498438 0.252425 BFGS: 72 20:02:42 -39.304556 0.252155 BFGS: 73 20:02:42 -39.115347 0.250072 BFGS: 74 20:02:42 -38.931980 0.245692 BFGS: 75 20:02:42 -38.757634 0.237709 BFGS: 76 20:02:42 -38.699914 0.230418 BFGS: 77 20:02:42 -38.635801 0.207627 BFGS: 78 20:02:42 -38.638066 0.157670 BFGS: 79 20:02:42 -38.781688 0.086245 BFGS: 80 20:02:42 -39.067613 0.031186 BFGS: 81 20:02:42 -39.314369 0.013161 BFGS: 82 20:02:42 -39.353290 0.003975 BFGS: 83 20:02:42 -39.350533 0.043274 BFGS: 84 20:02:42 -39.329691 0.078932 BFGS: 85 20:02:42 -39.354012 0.002852 BFGS: 86 20:02:42 -39.355150 0.000778 BFGS: 87 20:02:42 -39.355079 0.000664 BFGS: 88 20:02:42 -39.355024 0.000578 BFGS: 89 20:02:42 -39.355015 0.000568 BFGS: 90 20:02:42 -39.354938 0.000499 BFGS: 91 20:02:42 -39.354847 0.000506 BFGS: 92 20:02:42 -39.354560 0.043379 BFGS: 93 20:02:42 -39.354277 0.000465 BFGS: 94 20:02:42 -39.354415 0.155552 BFGS: 95 20:02:42 -39.354266 0.000833 BFGS: 96 20:02:42 -39.354411 0.155906 BFGS: 97 20:02:42 -39.354264 0.000458 BFGS: 98 20:02:42 -39.354265 0.000598 BFGS: 99 20:02:42 -39.354265 0.000635 BFGS: 100 20:02:42 -39.354265 0.000636 BFGS: 101 20:02:42 -39.354265 0.000635 BFGS: 102 20:02:42 -39.354265 0.000636 BFGS: 103 20:02:42 -39.354265 0.000635 BFGS: 104 20:02:42 -39.354265 0.000636 BFGS: 105 20:02:42 -39.354410 0.155841 BFGS: 106 20:02:42 -39.354395 0.169644 BFGS: 107 20:02:42 -39.354220 0.002203 BFGS: 108 20:02:42 -39.354259 0.000559 BFGS: 109 20:02:43 -39.354270 0.000634 BFGS: 110 20:02:43 -39.354270 0.000633 BFGS: 111 20:02:43 -39.354269 0.000627 BFGS: 112 20:02:43 -39.354268 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20:02:43 -39.187900 0.130395 BFGS: 139 20:02:43 -38.984449 0.038140 BFGS: 140 20:02:44 -39.046433 0.033145 BFGS: 141 20:02:44 -39.227086 0.040221 BFGS: 142 20:02:44 -39.276152 0.030375 BFGS: 143 20:02:44 -39.355785 0.002195 BFGS: 144 20:02:44 -39.351703 0.000256 BFGS: 145 20:02:44 -39.349916 0.043082 BFGS: 146 20:02:44 -39.348134 0.000434 BFGS: 147 20:02:44 -39.348144 0.000190 BFGS: 148 20:02:44 -39.348150 0.000252 BFGS: 149 20:02:44 -39.348162 0.000256 BFGS: 150 20:02:44 -39.348566 0.000304 BFGS: 151 20:02:44 -39.349097 0.000265 BFGS: 152 20:02:44 -39.349886 0.155044 BFGS: 153 20:02:44 -39.349098 0.000164 BFGS: 154 20:02:44 -39.349098 0.000131 BFGS: 155 20:02:44 -39.349099 0.000115 BFGS: 156 20:02:44 -39.349099 0.000114 BFGS: 157 20:02:44 -39.349116 0.000096 BFGS: 158 20:02:44 -39.349153 0.000074 BFGS: 159 20:02:44 -39.349248 0.000073 BFGS: 160 20:02:44 -39.349574 0.169047 BFGS: 161 20:02:44 -39.349248 0.000067 BFGS: 162 20:02:44 -39.349248 0.000068 BFGS: 163 20:02:45 -39.349248 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20:04:11 -39.349190 0.042954 BFGS: 9931 20:04:11 -39.349340 0.155056 BFGS: 9932 20:04:11 -39.349190 0.042953 BFGS: 9933 20:04:11 -39.349195 0.000121 BFGS: 9934 20:04:11 -39.349195 0.000121 BFGS: 9935 20:04:11 -39.349195 0.000121 BFGS: 9936 20:04:11 -39.349195 0.000121 BFGS: 9937 20:04:11 -39.349195 0.000121 BFGS: 9938 20:04:11 -39.349190 0.042953 BFGS: 9939 20:04:11 -39.349195 0.000121 BFGS: 9940 20:04:11 -39.349195 0.000121 BFGS: 9941 20:04:11 -39.349195 0.000120 BFGS: 9942 20:04:11 -39.349195 0.000120 BFGS: 9943 20:04:11 -39.349340 0.155056 BFGS: 9944 20:04:11 -39.349195 0.000121 BFGS: 9945 20:04:11 -39.349195 0.000121 BFGS: 9946 20:04:11 -39.349195 0.000121 BFGS: 9947 20:04:11 -39.349190 0.042953 BFGS: 9948 20:04:11 -39.349340 0.155056 BFGS: 9949 20:04:11 -39.349195 0.000121 BFGS: 9950 20:04:11 -39.349195 0.000121 BFGS: 9951 20:04:11 -39.349195 0.000121 BFGS: 9952 20:04:11 -39.349195 0.000121 BFGS: 9953 20:04:11 -39.349195 0.000121 BFGS: 9954 20:04:11 -39.349195 0.000121 BFGS: 9955 20:04:11 -39.349190 0.042953 BFGS: 9956 20:04:11 -39.349195 0.000121 BFGS: 9957 20:04:11 -39.349195 0.000121 BFGS: 9958 20:04:11 -39.349195 0.000121 BFGS: 9959 20:04:11 -39.349195 0.000121 BFGS: 9960 20:04:11 -39.349195 0.000121 BFGS: 9961 20:04:11 -39.349195 0.000121 BFGS: 9962 20:04:11 -39.349195 0.000121 BFGS: 9963 20:04:11 -39.349190 0.042954 BFGS: 9964 20:04:11 -39.349190 0.042953 BFGS: 9965 20:04:11 -39.349195 0.000121 BFGS: 9966 20:04:11 -39.349195 0.000121 BFGS: 9967 20:04:11 -39.349195 0.000121 BFGS: 9968 20:04:11 -39.349195 0.000120 BFGS: 9969 20:04:11 -39.349195 0.000120 BFGS: 9970 20:04:11 -39.349195 0.000120 BFGS: 9971 20:04:11 -39.349190 0.042954 BFGS: 9972 20:04:11 -39.349195 0.000120 BFGS: 9973 20:04:11 -39.349195 0.000120 BFGS: 9974 20:04:11 -39.349195 0.000120 BFGS: 9975 20:04:11 -39.349195 0.000120 BFGS: 9976 20:04:11 -39.349195 0.000120 BFGS: 9977 20:04:11 -39.349190 0.042954 BFGS: 9978 20:04:11 -39.349190 0.042954 BFGS: 9979 20:04:11 -39.349195 0.000120 BFGS: 9980 20:04:11 -39.349195 0.000120 BFGS: 9981 20:04:11 -39.349190 0.042954 BFGS: 9982 20:04:11 -39.349195 0.000120 BFGS: 9983 20:04:11 -39.349195 0.000120 BFGS: 9984 20:04:11 -39.349340 0.155056 BFGS: 9985 20:04:11 -39.349195 0.000121 BFGS: 9986 20:04:11 -39.349195 0.000120 BFGS: 9987 20:04:11 -39.349340 0.155056 BFGS: 9988 20:04:11 -39.349195 0.000121 BFGS: 9989 20:04:11 -39.349195 0.000121 BFGS: 9990 20:04:11 -39.349195 0.000121 BFGS: 9991 20:04:11 -39.349195 0.000121 BFGS: 9992 20:04:11 -39.349195 0.000121 BFGS: 9993 20:04:11 -39.349195 0.000121 BFGS: 9994 20:04:11 -39.349195 0.000120 BFGS: 9995 20:04:11 -39.349195 0.000120 BFGS: 9996 20:04:11 -39.349340 0.155056 BFGS: 9997 20:04:11 -39.349195 0.000121 BFGS: 9998 20:04:11 -39.349195 0.000121 BFGS: 9999 20:04:11 -39.349195 0.000121 BFGS: 10000 20:04:11 -39.349195 0.000121 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0683712526527915e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ca', 'Si'] basis = [[2.39154938e-43 0.00000000e+00 0.00000000e+00] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 5.46487920e-48]] cellpar = Cell([[9.446805210001678, -4.1729264610537577e-17, -5.775105429339488e-33], [-4.723402605000839, 8.18117329646464, -1.6710695786868044e-32], [5.70977688208064e-33, 2.4914287905382815e-31, 5.759409508328373]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 8.22067552e-07 8.22067552e-07 1.06837125e-06 1.35636476e-36 -7.07042427e-36 3.06501885e-22] energy per atom = -13.11639845135227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0