element(s): ['Ca'] AFLOW prototype label: A_hP1_191_a 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: ['3.7384', '0.93031778'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[3.7384, 0, 0], [-1.8692, 3.2375493695077, 0], [0, 0, 3.4779]] ========================================= Step Time Energy fmax BFGS: 0 16:51:08 -8.520779 3.590751 BFGS: 1 16:51:08 -8.117811 2.773074 BFGS: 2 16:51:09 -7.750309 2.148380 BFGS: 3 16:51:09 -7.414292 1.664488 BFGS: 4 16:51:09 -7.106044 1.285933 BFGS: 5 16:51:09 -6.822342 0.987257 BFGS: 6 16:51:09 -6.560392 0.687158 BFGS: 7 16:51:09 -6.317821 0.502038 BFGS: 8 16:51:09 -6.092549 0.354079 BFGS: 9 16:51:09 -5.882791 0.156406 BFGS: 10 16:51:09 -5.727538 0.219198 BFGS: 11 16:51:09 -5.541774 0.140890 BFGS: 12 16:51:09 -5.367744 0.056370 BFGS: 13 16:51:09 -5.416024 0.040491 BFGS: 14 16:51:09 -5.540115 0.005285 BFGS: 15 16:51:09 -5.526469 0.001281 BFGS: 16 16:51:09 -5.527361 0.106896 BFGS: 17 16:51:09 -5.526472 0.001246 BFGS: 18 16:51:09 -5.526461 0.106475 BFGS: 19 16:51:09 -5.526473 0.000487 BFGS: 20 16:51:09 -5.526459 0.106078 BFGS: 21 16:51:09 -5.526471 0.001751 BFGS: 22 16:51:09 -5.526459 0.106200 BFGS: 23 16:51:09 -5.526473 0.000402 BFGS: 24 16:51:09 -5.526473 0.000347 BFGS: 25 16:51:09 -5.526460 0.121498 BFGS: 26 16:51:09 -5.526473 0.000345 BFGS: 27 16:51:09 -5.526473 0.000346 BFGS: 28 16:51:09 -5.526473 0.000346 BFGS: 29 16:51:09 -5.526473 0.000346 BFGS: 30 16:51:09 -5.526473 0.000345 BFGS: 31 16:51:09 -5.526473 0.000346 BFGS: 32 16:51:09 -5.526473 0.000346 BFGS: 33 16:51:09 -5.526473 0.000346 BFGS: 34 16:51:09 -5.526459 0.106080 BFGS: 35 16:51:09 -5.526473 0.000406 BFGS: 36 16:51:09 -5.526473 0.000374 BFGS: 37 16:51:09 -5.526473 0.000346 BFGS: 38 16:51:09 -5.526473 0.000346 BFGS: 39 16:51:09 -5.526460 0.121498 BFGS: 40 16:51:09 -5.526473 0.000345 BFGS: 41 16:51:09 -5.526473 0.000345 BFGS: 42 16:51:09 -5.526473 0.000346 BFGS: 43 16:51:09 -5.526473 0.000346 BFGS: 44 16:51:09 -5.526460 0.121498 BFGS: 45 16:51:09 -5.526473 0.000345 BFGS: 46 16:51:09 -5.526473 0.000345 BFGS: 47 16:51:09 -5.526473 0.000346 BFGS: 48 16:51:09 -5.526473 0.000346 BFGS: 49 16:51:09 -5.526460 0.121498 BFGS: 50 16:51:09 -5.526441 0.133617 BFGS: 51 16:51:09 -5.526473 0.000383 BFGS: 52 16:51:09 -5.526460 0.121539 BFGS: 53 16:51:09 -5.526473 0.000367 BFGS: 54 16:51:09 -5.526473 0.000348 BFGS: 55 16:51:09 -5.526473 0.000345 BFGS: 56 16:51:09 -5.526473 0.000346 BFGS: 57 16:51:09 -5.526473 0.000345 BFGS: 58 16:51:09 -5.526459 0.106080 BFGS: 59 16:51:09 -5.526459 0.106183 BFGS: 60 16:51:09 -5.526473 0.000397 BFGS: 61 16:51:09 -5.526473 0.000346 BFGS: 62 16:51:09 -5.526473 0.000346 BFGS: 63 16:51:09 -5.526473 0.000346 BFGS: 64 16:51:09 -5.526473 0.000345 BFGS: 65 16:51:09 -5.526459 0.106080 BFGS: 66 16:51:09 -5.526473 0.000399 BFGS: 67 16:51:09 -5.526473 0.000372 BFGS: 68 16:51:09 -5.526473 0.000346 BFGS: 69 16:51:09 -5.526473 0.000345 BFGS: 70 16:51:09 -5.526460 0.121498 BFGS: 71 16:51:09 -5.526473 0.000350 BFGS: 72 16:51:09 -5.526473 0.000346 BFGS: 73 16:51:09 -5.526473 0.000346 BFGS: 74 16:51:09 -5.526473 0.000346 BFGS: 75 16:51:09 -5.526473 0.000346 BFGS: 76 16:51:09 -5.526473 0.000345 BFGS: 77 16:51:09 -5.526473 0.000346 BFGS: 78 16:51:09 -5.526473 0.000346 BFGS: 79 16:51:09 -5.526460 0.121498 BFGS: 80 16:51:09 -5.526473 0.000348 BFGS: 81 16:51:09 -5.526473 0.000346 BFGS: 82 16:51:09 -5.526473 0.000346 BFGS: 83 16:51:09 -5.526473 0.000346 BFGS: 84 16:51:09 -5.526473 0.000346 BFGS: 85 16:51:09 -5.526473 0.000346 BFGS: 86 16:51:09 -5.526473 0.000346 BFGS: 87 16:51:09 -5.526459 0.106080 BFGS: 88 16:51:09 -5.526473 0.000401 BFGS: 89 16:51:09 -5.526473 0.000373 BFGS: 90 16:51:09 -5.526473 0.000346 BFGS: 91 16:51:09 -5.526473 0.000346 BFGS: 92 16:51:09 -5.526473 0.000346 BFGS: 93 16:51:09 -5.526473 0.000346 BFGS: 94 16:51:09 -5.526459 0.106080 BFGS: 95 16:51:09 -5.526460 0.121618 BFGS: 96 16:51:09 -5.526473 0.000373 BFGS: 97 16:51:09 -5.526473 0.000345 BFGS: 98 16:51:09 -5.526473 0.000346 BFGS: 99 16:51:09 -5.526473 0.000346 BFGS: 100 16:51:09 -5.526473 0.000346 BFGS: 101 16:51:09 -5.526460 0.121498 BFGS: 102 16:51:09 -5.526473 0.000346 BFGS: 103 16:51:09 -5.526473 0.000345 BFGS: 104 16:51:09 -5.526473 0.000346 BFGS: 105 16:51:09 -5.526473 0.000346 BFGS: 106 16:51:09 -5.526473 0.000346 BFGS: 107 16:51:09 -5.526442 0.133614 BFGS: 108 16:51:09 -5.526473 0.000383 BFGS: 109 16:51:09 -5.526442 0.133654 BFGS: 110 16:51:09 -5.526460 0.121550 BFGS: 111 16:51:09 -5.526473 0.000367 BFGS: 112 16:51:09 -5.526473 0.000363 BFGS: 113 16:51:09 -5.526473 0.000345 BFGS: 114 16:51:09 -5.526473 0.000345 BFGS: 115 16:51:09 -5.526473 0.000345 BFGS: 116 16:51:09 -5.526473 0.000345 BFGS: 117 16:51:09 -5.526460 0.121498 BFGS: 118 16:51:09 -5.526459 0.106065 BFGS: 119 16:51:09 -5.526473 0.000350 BFGS: 120 16:51:09 -5.526473 0.000349 BFGS: 121 16:51:09 -5.526473 0.000345 BFGS: 122 16:51:09 -5.526460 0.121498 BFGS: 123 16:51:09 -5.526473 0.000390 BFGS: 124 16:51:09 -5.526473 0.000366 BFGS: 125 16:51:09 -5.526473 0.000345 BFGS: 126 16:51:09 -5.526473 0.000345 BFGS: 127 16:51:09 -5.526473 0.000345 BFGS: 128 16:51:09 -5.526473 0.000345 BFGS: 129 16:51:09 -5.526473 0.000345 BFGS: 130 16:51:09 -5.526473 0.000345 BFGS: 131 16:51:09 -5.526473 0.000345 BFGS: 132 16:51:09 -5.526473 0.000345 BFGS: 133 16:51:09 -5.526473 0.000345 BFGS: 134 16:51:09 -5.526473 0.000345 BFGS: 135 16:51:09 -5.526460 0.121498 BFGS: 136 16:51:09 -5.526473 0.000384 BFGS: 137 16:51:09 -5.526473 0.000362 BFGS: 138 16:51:09 -5.526459 0.106080 BFGS: 139 16:51:09 -5.526459 0.106066 BFGS: 140 16:51:09 -5.526472 0.000660 BFGS: 141 16:51:09 -5.526472 0.000508 BFGS: 142 16:51:09 -5.526473 0.000345 BFGS: 143 16:51:09 -5.526473 0.000345 BFGS: 144 16:51:09 -5.526473 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16:51:10 -5.526472 0.000428 BFGS: 198 16:51:10 -5.526472 0.000345 BFGS: 199 16:51:10 -5.526472 0.000345 BFGS: 200 16:51:10 -5.526472 0.000345 BFGS: 201 16:51:10 -5.526472 0.000345 BFGS: 202 16:51:10 -5.526472 0.000345 BFGS: 203 16:51:10 -5.526459 0.121498 BFGS: 204 16:51:10 -5.526472 0.000493 BFGS: 205 16:51:10 -5.526472 0.000419 BFGS: 206 16:51:10 -5.526472 0.000345 BFGS: 207 16:51:10 -5.526472 0.000345 BFGS: 208 16:51:10 -5.526472 0.000345 BFGS: 209 16:51:10 -5.526472 0.000345 BFGS: 210 16:51:10 -5.526472 0.000345 BFGS: 211 16:51:10 -5.526472 0.000345 BFGS: 212 16:51:10 -5.526472 0.000345 BFGS: 213 16:51:10 -5.526472 0.000345 BFGS: 214 16:51:10 -5.526472 0.000345 BFGS: 215 16:51:10 -5.526472 0.000345 BFGS: 216 16:51:10 -5.526459 0.121498 BFGS: 217 16:51:10 -5.526472 0.000493 BFGS: 218 16:51:10 -5.526472 0.000419 BFGS: 219 16:51:10 -5.526458 0.106080 BFGS: 220 16:51:10 -5.526472 0.000356 BFGS: 221 16:51:10 -5.526472 0.000350 BFGS: 222 16:51:10 -5.526472 0.000345 BFGS: 223 16:51:10 -5.526472 0.000345 BFGS: 224 16:51:10 -5.526472 0.000345 BFGS: 225 16:51:10 -5.526459 0.121498 BFGS: 226 16:51:10 -5.526472 0.000483 BFGS: 227 16:51:10 -5.526458 0.106020 BFGS: 228 16:51:10 -5.526458 0.106078 BFGS: 229 16:51:10 -5.526472 0.000346 BFGS: 230 16:51:10 -5.526472 0.000345 BFGS: 231 16:51:10 -5.526472 0.000345 BFGS: 232 16:51:10 -5.526472 0.000345 BFGS: 233 16:51:10 -5.526458 0.106080 BFGS: 234 16:51:10 -5.526472 0.000346 BFGS: 235 16:51:10 -5.526472 0.000346 BFGS: 236 16:51:10 -5.526472 0.000346 BFGS: 237 16:51:10 -5.526458 0.106080 BFGS: 238 16:51:10 -5.526472 0.000346 BFGS: 239 16:51:10 -5.526472 0.000345 BFGS: 240 16:51:10 -5.526472 0.000345 BFGS: 241 16:51:10 -5.526458 0.106080 BFGS: 242 16:51:10 -5.526472 0.000346 BFGS: 243 16:51:10 -5.526472 0.000345 BFGS: 244 16:51:10 -5.526472 0.000345 BFGS: 245 16:51:10 -5.526472 0.000346 BFGS: 246 16:51:10 -5.526472 0.000346 BFGS: 247 16:51:10 -5.526472 0.000346 BFGS: 248 16:51:10 -5.526472 0.000346 BFGS: 249 16:51:10 -5.526459 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16:51:13 -5.526472 0.000346 BFGS: 828 16:51:13 -5.526472 0.000346 BFGS: 829 16:51:13 -5.526472 0.000346 BFGS: 830 16:51:13 -5.526472 0.000346 BFGS: 831 16:51:13 -5.526472 0.000346 BFGS: 832 16:51:13 -5.526472 0.000346 BFGS: 833 16:51:13 -5.526472 0.000346 BFGS: 834 16:51:13 -5.526472 0.000346 BFGS: 835 16:51:13 -5.526459 0.121497 BFGS: 836 16:51:13 -5.526459 0.121608 BFGS: 837 16:51:13 -5.526472 0.000397 BFGS: 838 16:51:13 -5.526472 0.000395 BFGS: 839 16:51:13 -5.526472 0.000346 BFGS: 840 16:51:13 -5.526472 0.000346 BFGS: 841 16:51:13 -5.526472 0.000346 BFGS: 842 16:51:13 -5.526472 0.000346 BFGS: 843 16:51:13 -5.526472 0.000346 BFGS: 844 16:51:13 -5.526472 0.000346 BFGS: 845 16:51:13 -5.526472 0.000346 BFGS: 846 16:51:13 -5.526472 0.000346 BFGS: 847 16:51:13 -5.526458 0.106079 BFGS: 848 16:51:13 -5.526472 0.000399 BFGS: 849 16:51:13 -5.526459 0.121555 BFGS: 850 16:51:13 -5.526459 0.121482 BFGS: 851 16:51:13 -5.526472 0.000351 BFGS: 852 16:51:13 -5.526459 0.121496 BFGS: 853 16:51:13 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BFGS: 906 16:51:13 -5.526459 0.121496 BFGS: 907 16:51:13 -5.526459 0.121495 BFGS: 908 16:51:13 -5.526472 0.000366 BFGS: 909 16:51:13 -5.526459 0.121486 BFGS: 910 16:51:13 -5.526458 0.106067 BFGS: 911 16:51:13 -5.526472 0.000357 BFGS: 912 16:51:13 -5.526472 0.000356 BFGS: 913 16:51:13 -5.526459 0.121497 BFGS: 914 16:51:13 -5.526458 0.106073 BFGS: 915 16:51:13 -5.526472 0.000348 BFGS: 916 16:51:13 -5.526472 0.000347 BFGS: 917 16:51:13 -5.526472 0.000347 BFGS: 918 16:51:13 -5.526472 0.000347 BFGS: 919 16:51:13 -5.526458 0.106078 BFGS: 920 16:51:13 -5.526472 0.000347 BFGS: 921 16:51:13 -5.526472 0.000347 BFGS: 922 16:51:13 -5.526472 0.000347 BFGS: 923 16:51:13 -5.526472 0.000347 BFGS: 924 16:51:13 -5.526472 0.000347 BFGS: 925 16:51:13 -5.526472 0.000347 BFGS: 926 16:51:13 -5.526472 0.000346 BFGS: 927 16:51:13 -5.526472 0.000346 BFGS: 928 16:51:13 -5.526472 0.000346 BFGS: 929 16:51:13 -5.526459 0.121500 BFGS: 930 16:51:13 -5.526472 0.000346 BFGS: 931 16:51:13 -5.526458 0.106080 BFGS: 932 16:51:13 -5.526472 0.000348 BFGS: 933 16:51:13 -5.526458 0.121506 BFGS: 934 16:51:13 -5.526472 0.000348 BFGS: 935 16:51:13 -5.526459 0.121503 BFGS: 936 16:51:13 -5.526472 0.000348 BFGS: 937 16:51:13 -5.526472 0.000348 BFGS: 938 16:51:13 -5.526472 0.000348 BFGS: 939 16:51:13 -5.526472 0.000348 BFGS: 940 16:51:13 -5.526472 0.000348 BFGS: 941 16:51:13 -5.526472 0.000348 BFGS: 942 16:51:13 -5.526472 0.000348 BFGS: 943 16:51:13 -5.526459 0.121503 BFGS: 944 16:51:13 -5.526472 0.000348 BFGS: 945 16:51:13 -5.526472 0.000348 BFGS: 946 16:51:13 -5.526472 0.000347 BFGS: 947 16:51:13 -5.526472 0.000347 BFGS: 948 16:51:13 -5.526472 0.000347 BFGS: 949 16:51:13 -5.526472 0.000347 BFGS: 950 16:51:14 -5.526472 0.000347 BFGS: 951 16:51:14 -5.526458 0.121505 BFGS: 952 16:51:14 -5.526458 0.106084 BFGS: 953 16:51:14 -5.526472 0.000349 BFGS: 954 16:51:14 -5.526472 0.000349 BFGS: 955 16:51:14 -5.526472 0.000349 BFGS: 956 16:51:14 -5.526472 0.000349 BFGS: 957 16:51:14 -5.526472 0.000348 BFGS: 958 16:51:14 -5.526472 0.000348 BFGS: 959 16:51:14 -5.526472 0.000348 BFGS: 960 16:51:14 -5.526441 0.133620 BFGS: 961 16:51:14 -5.526472 0.000349 BFGS: 962 16:51:14 -5.526472 0.000349 BFGS: 963 16:51:14 -5.526472 0.000349 BFGS: 964 16:51:14 -5.526459 0.121506 BFGS: 965 16:51:14 -5.526472 0.000349 BFGS: 966 16:51:14 -5.526472 0.000349 BFGS: 967 16:51:14 -5.526472 0.000349 BFGS: 968 16:51:14 -5.526472 0.000349 BFGS: 969 16:51:14 -5.526472 0.000349 BFGS: 970 16:51:14 -5.526472 0.000349 BFGS: 971 16:51:14 -5.526459 0.121506 BFGS: 972 16:51:14 -5.526472 0.000349 BFGS: 973 16:51:14 -5.526472 0.000349 BFGS: 974 16:51:14 -5.526459 0.121506 BFGS: 975 16:51:14 -5.526472 0.000349 BFGS: 976 16:51:14 -5.526472 0.000349 BFGS: 977 16:51:14 -5.526472 0.000349 BFGS: 978 16:51:14 -5.526458 0.106088 BFGS: 979 16:51:14 -5.526472 0.000350 BFGS: 980 16:51:14 -5.526459 0.121507 BFGS: 981 16:51:14 -5.526472 0.000350 BFGS: 982 16:51:14 -5.526472 0.000350 BFGS: 983 16:51:14 -5.526472 0.000350 BFGS: 984 16:51:14 -5.526472 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16:51:17 -5.526458 0.121496 BFGS: 1700 16:51:17 -5.526472 0.000361 BFGS: 1701 16:51:17 -5.526472 0.000361 BFGS: 1702 16:51:17 -5.526457 0.106080 BFGS: 1703 16:51:17 -5.526472 0.000360 BFGS: 1704 16:51:17 -5.526472 0.000360 BFGS: 1705 16:51:17 -5.526472 0.000346 BFGS: 1706 16:51:17 -5.526472 0.000346 BFGS: 1707 16:51:17 -5.526472 0.000346 BFGS: 1708 16:51:17 -5.526472 0.000346 BFGS: 1709 16:51:17 -5.526472 0.000346 BFGS: 1710 16:51:17 -5.526472 0.000346 BFGS: 1711 16:51:17 -5.526472 0.000346 BFGS: 1712 16:51:17 -5.526472 0.000346 BFGS: 1713 16:51:17 -5.526458 0.121499 BFGS: 1714 16:51:17 -5.526469 0.000988 BFGS: 1715 16:51:17 -5.526456 0.106166 BFGS: 1716 16:51:17 -5.526455 0.106198 BFGS: 1717 16:51:17 -5.526456 0.121422 BFGS: 1718 16:51:17 -5.526469 0.001016 BFGS: 1719 16:51:17 -5.526469 0.000872 BFGS: 1720 16:51:17 -5.526472 0.000346 BFGS: 1721 16:51:17 -5.526458 0.121499 BFGS: 1722 16:51:17 -5.526458 0.121499 BFGS: 1723 16:51:17 -5.526454 0.106335 BFGS: 1724 16:51:17 -5.526469 0.000862 BFGS: 1725 16:51:17 -5.526470 0.000699 BFGS: 1726 16:51:17 -5.526472 0.000346 BFGS: 1727 16:51:17 -5.526458 0.121499 BFGS: 1728 16:51:17 -5.526455 0.121521 BFGS: 1729 16:51:17 -5.526469 0.001009 BFGS: 1730 16:51:17 -5.526455 0.121499 BFGS: 1731 16:51:17 -5.526455 0.121499 BFGS: 1732 16:51:17 -5.526462 0.000822 BFGS: 1733 16:51:17 -5.526465 0.000479 BFGS: 1734 16:51:17 -5.526466 0.000350 BFGS: 1735 16:51:17 -5.526466 0.000350 BFGS: 1736 16:51:17 -5.526466 0.000348 BFGS: 1737 16:51:17 -5.526466 0.000349 BFGS: 1738 16:51:18 -5.526453 0.121501 BFGS: 1739 16:51:18 -5.526452 0.121499 BFGS: 1740 16:51:18 -5.526309 0.005930 BFGS: 1741 16:51:18 -5.526373 0.107121 BFGS: 1742 16:51:18 -5.526366 0.002264 BFGS: 1743 16:51:18 -5.526369 0.000699 BFGS: 1744 16:51:18 -5.526369 0.000384 BFGS: 1745 16:51:18 -5.526355 0.106034 BFGS: 1746 16:51:18 -5.526348 0.000456 BFGS: 1747 16:51:18 -5.526348 0.000392 BFGS: 1748 16:51:18 -5.526348 0.000392 BFGS: 1749 16:51:18 -5.526344 0.121497 BFGS: 1750 16:51:18 -5.526348 0.000392 BFGS: 1751 16:51:18 -5.526348 0.000392 BFGS: 1752 16:51:18 -5.526348 0.000392 BFGS: 1753 16:51:18 -5.526348 0.000392 BFGS: 1754 16:51:18 -5.526348 0.000392 BFGS: 1755 16:51:18 -5.526348 0.000392 BFGS: 1756 16:51:18 -5.526348 0.000392 BFGS: 1757 16:51:18 -5.526348 0.000392 BFGS: 1758 16:51:18 -5.526348 0.000392 BFGS: 1759 16:51:18 -5.526335 0.121442 BFGS: 1760 16:51:18 -5.526325 0.121413 BFGS: 1761 16:51:18 -5.494024 0.061871 BFGS: 1762 16:51:18 -5.504533 0.032857 BFGS: 1763 16:51:18 -5.515721 0.005870 BFGS: 1764 16:51:18 -5.515940 0.005424 BFGS: 1765 16:51:18 -5.519574 0.004119 BFGS: 1766 16:51:18 -5.523900 0.003270 BFGS: 1767 16:51:18 -5.526992 0.001036 BFGS: 1768 16:51:18 -5.527480 0.121808 BFGS: 1769 16:51:18 -5.526992 0.125316 BFGS: 1770 16:51:18 -5.508714 0.016629 BFGS: 1771 16:51:18 -5.510267 0.103619 BFGS: 1772 16:51:18 -5.504455 0.045823 BFGS: 1773 16:51:18 -5.506779 0.012915 BFGS: 1774 16:51:18 -5.507370 0.007797 BFGS: 1775 16:51:18 -5.507641 0.007857 BFGS: 1776 16:51:18 -5.515334 0.007027 BFGS: 1777 16:51:18 -5.522277 0.108981 BFGS: 1778 16:51:18 -5.515634 0.005469 BFGS: 1779 16:51:18 -5.515891 0.004786 BFGS: 1780 16:51:18 -5.516749 0.005151 BFGS: 1781 16:51:18 -5.517751 0.118077 BFGS: 1782 16:51:18 -5.516778 0.004615 BFGS: 1783 16:51:18 -5.516807 0.004339 BFGS: 1784 16:51:18 -5.516969 0.004218 BFGS: 1785 16:51:18 -5.517131 0.004341 BFGS: 1786 16:51:18 -5.518016 0.004560 BFGS: 1787 16:51:18 -5.519727 0.004430 BFGS: 1788 16:51:18 -5.523146 0.003438 BFGS: 1789 16:51:18 -5.526690 0.002287 BFGS: 1790 16:51:18 -5.527818 0.001048 BFGS: 1791 16:51:18 -5.527601 0.000144 BFGS: 1792 16:51:18 -5.527423 0.000013 BFGS: 1793 16:51:18 -5.527394 0.000001 BFGS: 1794 16:51:18 -5.527393 0.000000 BFGS: 1795 16:51:18 -5.527393 0.000000 BFGS: 1796 16:51:18 -5.527393 0.000000 BFGS: 1797 16:51:18 -5.527393 0.000000 BFGS: 1798 16:51:18 -5.527393 0.000000 BFGS: 1799 16:51:18 -5.527393 0.000000 BFGS: 1800 16:51:18 -5.527393 0.000000 Minimization converged after 1800 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.421581857680291e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca'] basis = [[0. 0. 0.]] cellpar = Cell([[5.7706088469138885, 2.3617439579044454e-16, -4.366161452672678e-35], [-2.8853044234569443, 4.997493856730656, -5.28172318496904e-35], [-2.889453385629589e-35, -6.749323857136035e-34, 5.3571784391931745]]) forces = [[0. 0. 0.]] stress = [-1.84568524e-11 -1.84568524e-11 -7.42158186e-11 3.04420853e-38 -1.21678157e-38 -4.28457126e-24] energy per atom = -5.527393002461247 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0