element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_mC32_12_5i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['10.1217', '0.38359169', '1.4395902', '135', '0.038526907', '0.2643734', '0.82665039', '0.87914359', '0.56785249', '0.61169687', '0.61008107', '0.92442243', '0.25161229', '0.56166863', '0.43908321', '0.24570297', '0.92189657', '0.059019754', '0.30035526', '0.4359548'] Parameter values for parameter set 1: ['9.9021', '0.39211884', '0.97456095', '88.3345', '0.32222634', '0.060025239', '0.76336538', '0.24441305', '0.41094947', '0.34438608', '0.04711145', '0.15702864', '0.13497448', '0.44172838', '0.87400951', '0.043482899', '0.22236297', '0.26547103', '0.94622108', '0.36770786'] Parameter values for parameter set 2: ['10.2754', '0.38200946', '0.93255737', '89.2028', '0.23420874', '0.75166158', '0.044270641', '0.15390744', '0.11933653', '0.43332924', '0.31653263', '0.063396171', '0.40416166', '0.34867564', '0.77667883', '0.73651085', '0.13607711', '0.95252503', '0.062119092', '0.63318453'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.03852691 0. 0.2643734 ] [0.82665039 0. 0.87914359] [0.56785249 0. 0.61169687] [0.61008107 0. 0.92442243] [0.25161229 0. 0.56166863] [0.43908321 0. 0.24570297] [0.92189657 0. 0.05901975] [0.30035526 0. 0.4359548 ]] spacegroup = 12 cell = [[10.1217, 0, 0], [0, 3.8826, 0], [-10.303323619347, 0, 10.303323619347]] ========================================= Step Time Energy fmax BFGS: 0 07:06:06 -446.311809 3.996645 BFGS: 1 07:06:06 -448.394133 2.062684 BFGS: 2 07:06:06 -449.684088 1.754027 BFGS: 3 07:06:06 -450.152261 1.725620 BFGS: 4 07:06:07 -450.487990 1.678706 BFGS: 5 07:06:07 -450.800454 1.627192 BFGS: 6 07:06:07 -451.087032 1.574850 BFGS: 7 07:06:07 -451.348352 1.523096 BFGS: 8 07:06:07 -451.588385 1.472226 BFGS: 9 07:06:07 -451.811633 1.422224 BFGS: 10 07:06:08 -452.021477 1.372988 BFGS: 11 07:06:08 -452.220687 1.324245 BFGS: 12 07:06:08 -452.409725 1.275896 BFGS: 13 07:06:09 -452.590118 1.227738 BFGS: 14 07:06:09 -452.763192 1.179619 BFGS: 15 07:06:09 -452.929994 1.131461 BFGS: 16 07:06:09 -453.091285 1.083052 BFGS: 17 07:06:09 -453.246264 1.034267 BFGS: 18 07:06:09 -453.396010 0.985057 BFGS: 19 07:06:09 -453.540661 0.935352 BFGS: 20 07:06:09 -453.679905 0.884992 BFGS: 21 07:06:09 -453.814401 0.833976 BFGS: 22 07:06:10 -453.944420 0.782224 BFGS: 23 07:06:10 -454.069315 0.729628 BFGS: 24 07:06:10 -454.188519 0.676199 BFGS: 25 07:06:10 -454.302763 0.621921 BFGS: 26 07:06:11 -454.411126 0.566700 BFGS: 27 07:06:11 -454.514380 0.510532 BFGS: 28 07:06:11 -454.612352 0.453427 BFGS: 29 07:06:11 -454.704386 0.395295 BFGS: 30 07:06:11 -454.791258 0.336239 BFGS: 31 07:06:11 -454.873199 0.277586 BFGS: 32 07:06:12 -454.949226 0.226029 BFGS: 33 07:06:12 -455.019072 0.241192 BFGS: 34 07:06:12 -455.083697 0.244176 BFGS: 35 07:06:12 -455.142666 0.226625 BFGS: 36 07:06:13 -455.185460 0.175996 BFGS: 37 07:06:13 -455.197772 0.159566 BFGS: 38 07:06:13 -455.186527 0.116466 BFGS: 39 07:06:13 -455.169237 0.093473 BFGS: 40 07:06:13 -455.162381 0.087759 BFGS: 41 07:06:13 -455.164048 0.089520 BFGS: 42 07:06:13 -455.175089 0.097038 BFGS: 43 07:06:13 -455.188576 0.104923 BFGS: 44 07:06:13 -455.198517 0.108735 BFGS: 45 07:06:14 -455.205990 0.107754 BFGS: 46 07:06:14 -455.210419 0.098035 BFGS: 47 07:06:14 -455.207203 0.076059 BFGS: 48 07:06:14 -455.195807 0.063949 BFGS: 49 07:06:14 -455.184600 0.066759 BFGS: 50 07:06:14 -455.178320 0.058307 BFGS: 51 07:06:14 -455.176629 0.041679 BFGS: 52 07:06:15 -455.181103 0.043735 BFGS: 53 07:06:15 -455.188029 0.038760 BFGS: 54 07:06:15 -455.191605 0.024703 BFGS: 55 07:06:15 -455.192122 0.018007 BFGS: 56 07:06:16 -455.190923 0.014729 BFGS: 57 07:06:16 -455.189449 0.011444 BFGS: 58 07:06:16 -455.188663 0.007944 BFGS: 59 07:06:16 -455.188547 0.004456 BFGS: 60 07:06:16 -455.189007 0.003818 BFGS: 61 07:06:16 -455.189485 0.004106 BFGS: 62 07:06:16 -455.189698 0.004191 BFGS: 63 07:06:16 -455.189757 0.004132 BFGS: 64 07:06:16 -455.189721 0.003901 BFGS: 65 07:06:16 -455.189539 0.003504 BFGS: 66 07:06:16 -455.189300 0.003792 BFGS: 67 07:06:16 -455.189018 0.004141 BFGS: 68 07:06:16 -455.188891 0.003413 BFGS: 69 07:06:16 -455.189027 0.002609 BFGS: 70 07:06:16 -455.189301 0.002350 BFGS: 71 07:06:16 -455.189476 0.001648 BFGS: 72 07:06:17 -455.189515 0.000807 BFGS: 73 07:06:17 -455.189465 0.000303 BFGS: 74 07:06:17 -455.189408 0.000243 BFGS: 75 07:06:18 -455.189381 0.000181 BFGS: 76 07:06:18 -455.189377 0.000156 BFGS: 77 07:06:18 -455.189386 0.000149 BFGS: 78 07:06:19 -455.189268 0.024779 BFGS: 79 07:06:19 -455.189389 0.000843 BFGS: 80 07:06:20 -455.189231 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-455.189367 0.000036 BFGS: 9888 07:49:57 -455.189248 0.024805 BFGS: 9889 07:49:58 -455.189366 0.000036 BFGS: 9890 07:49:58 -455.189374 0.000036 BFGS: 9891 07:49:58 -455.189367 0.000036 BFGS: 9892 07:49:58 -455.189370 0.000036 BFGS: 9893 07:49:58 -455.189368 0.000036 BFGS: 9894 07:49:59 -455.189374 0.000036 BFGS: 9895 07:49:59 -455.189367 0.000036 BFGS: 9896 07:49:59 -455.189369 0.000036 BFGS: 9897 07:49:59 -455.189370 0.000036 BFGS: 9898 07:50:00 -455.189368 0.000036 BFGS: 9899 07:50:00 -455.189372 0.000036 BFGS: 9900 07:50:01 -455.189370 0.000036 BFGS: 9901 07:50:01 -455.189367 0.000036 BFGS: 9902 07:50:01 -455.189370 0.000036 BFGS: 9903 07:50:01 -455.189244 0.024805 BFGS: 9904 07:50:02 -455.189373 0.000036 BFGS: 9905 07:50:02 -455.189365 0.000036 BFGS: 9906 07:50:02 -455.189371 0.000036 BFGS: 9907 07:50:02 -455.189367 0.000036 BFGS: 9908 07:50:02 -455.189370 0.000036 BFGS: 9909 07:50:02 -455.189370 0.000036 BFGS: 9910 07:50:03 -455.189371 0.000036 BFGS: 9911 07:50:03 -455.189365 0.000036 BFGS: 9912 07:50:03 -455.189373 0.000036 BFGS: 9913 07:50:03 -455.189365 0.000036 BFGS: 9914 07:50:04 -455.189253 0.024805 BFGS: 9915 07:50:04 -455.189366 0.000036 BFGS: 9916 07:50:04 -455.189369 0.000036 BFGS: 9917 07:50:04 -455.189367 0.000036 BFGS: 9918 07:50:05 -455.189248 0.024805 BFGS: 9919 07:50:05 -455.189246 0.024805 BFGS: 9920 07:50:05 -455.189369 0.000036 BFGS: 9921 07:50:05 -455.189369 0.000036 BFGS: 9922 07:50:05 -455.189368 0.000036 BFGS: 9923 07:50:06 -455.189372 0.000036 BFGS: 9924 07:50:06 -455.189369 0.000036 BFGS: 9925 07:50:06 -455.189367 0.000036 BFGS: 9926 07:50:06 -455.189371 0.000036 BFGS: 9927 07:50:07 -455.189367 0.000036 BFGS: 9928 07:50:07 -455.189374 0.000036 BFGS: 9929 07:50:07 -455.189367 0.000036 BFGS: 9930 07:50:07 -455.189370 0.000036 BFGS: 9931 07:50:08 -455.189367 0.000036 BFGS: 9932 07:50:08 -455.189374 0.000036 BFGS: 9933 07:50:08 -455.189367 0.000036 BFGS: 9934 07:50:08 -455.189370 0.000036 BFGS: 9935 07:50:08 -455.189367 0.000036 BFGS: 9936 07:50:08 -455.189375 0.000036 BFGS: 9937 07:50:08 -455.189367 0.000036 BFGS: 9938 07:50:08 -455.189370 0.000036 BFGS: 9939 07:50:08 -455.189368 0.000036 BFGS: 9940 07:50:08 -455.189251 0.024805 BFGS: 9941 07:50:08 -455.189242 0.024806 BFGS: 9942 07:50:08 -455.189369 0.000036 BFGS: 9943 07:50:08 -455.189367 0.000036 BFGS: 9944 07:50:08 -455.189369 0.000036 BFGS: 9945 07:50:09 -455.189373 0.000036 BFGS: 9946 07:50:09 -455.189368 0.000036 BFGS: 9947 07:50:09 -455.189368 0.000036 BFGS: 9948 07:50:09 -455.189370 0.000036 BFGS: 9949 07:50:09 -455.189368 0.000036 BFGS: 9950 07:50:09 -455.189373 0.000036 BFGS: 9951 07:50:09 -455.189367 0.000036 BFGS: 9952 07:50:09 -455.189370 0.000036 BFGS: 9953 07:50:09 -455.189367 0.000036 BFGS: 9954 07:50:09 -455.189370 0.000036 BFGS: 9955 07:50:10 -455.189372 0.000036 BFGS: 9956 07:50:10 -455.189245 0.024806 BFGS: 9957 07:50:10 -455.189367 0.000036 BFGS: 9958 07:50:10 -455.189371 0.000036 BFGS: 9959 07:50:10 -455.189367 0.000036 BFGS: 9960 07:50:10 -455.189374 0.000036 BFGS: 9961 07:50:10 -455.189366 0.000036 BFGS: 9962 07:50:10 -455.189372 0.000036 BFGS: 9963 07:50:10 -455.189365 0.000036 BFGS: 9964 07:50:10 -455.189371 0.000036 BFGS: 9965 07:50:10 -455.189370 0.000036 BFGS: 9966 07:50:10 -455.189369 0.000036 BFGS: 9967 07:50:10 -455.189368 0.000036 BFGS: 9968 07:50:10 -455.189370 0.000036 BFGS: 9969 07:50:10 -455.189372 0.000036 BFGS: 9970 07:50:10 -455.189370 0.000036 BFGS: 9971 07:50:10 -455.189367 0.000036 BFGS: 9972 07:50:10 -455.189369 0.000036 BFGS: 9973 07:50:10 -455.189367 0.000036 BFGS: 9974 07:50:10 -455.189375 0.000036 BFGS: 9975 07:50:10 -455.189366 0.000036 BFGS: 9976 07:50:10 -455.189250 0.024805 BFGS: 9977 07:50:10 -455.189365 0.000036 BFGS: 9978 07:50:10 -455.189369 0.000036 BFGS: 9979 07:50:10 -455.189372 0.000036 BFGS: 9980 07:50:10 -455.189368 0.000036 BFGS: 9981 07:50:10 -455.189368 0.000036 BFGS: 9982 07:50:10 -455.189369 0.000036 BFGS: 9983 07:50:10 -455.189373 0.000036 BFGS: 9984 07:50:10 -455.189368 0.000036 BFGS: 9985 07:50:10 -455.189369 0.000036 BFGS: 9986 07:50:10 -455.189369 0.000036 BFGS: 9987 07:50:11 -455.189368 0.000036 BFGS: 9988 07:50:11 -455.189373 0.000036 BFGS: 9989 07:50:11 -455.189367 0.000036 BFGS: 9990 07:50:11 -455.189247 0.024805 BFGS: 9991 07:50:11 -455.189366 0.000036 BFGS: 9992 07:50:11 -455.189371 0.000036 BFGS: 9993 07:50:12 -455.189369 0.000036 BFGS: 9994 07:50:12 -455.189371 0.000036 BFGS: 9995 07:50:12 -455.189367 0.000036 BFGS: 9996 07:50:12 -455.189369 0.000036 BFGS: 9997 07:50:12 -455.189372 0.000036 BFGS: 9998 07:50:12 -455.189369 0.000036 BFGS: 9999 07:50:13 -455.189366 0.000036 BFGS: 10000 07:50:13 -455.189372 0.000036 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.366614350639301e-07 eV/Angstrom Maximum stress component: 3.091090849034647e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[1.54769474e-02 0.00000000e+00 2.50000004e-01] [9.84523053e-01 3.70600581e-32 7.49999996e-01] [5.15476947e-01 5.00000000e-01 2.50000004e-01] [4.84523053e-01 5.00000000e-01 7.49999996e-01] [8.36320728e-01 6.68555026e-33 8.86673266e-01] [1.63679272e-01 0.00000000e+00 1.13326734e-01] [3.36320728e-01 5.00000000e-01 8.86673266e-01] [6.63679272e-01 5.00000000e-01 1.13326734e-01] [5.62974175e-01 5.05364429e-33 6.13326723e-01] [4.37025825e-01 2.02672193e-33 3.86673277e-01] [6.29741748e-02 5.00000000e-01 6.13326723e-01] [9.37025825e-01 5.00000000e-01 3.86673277e-01] [6.24516440e-01 2.00040087e-33 9.25852191e-01] [3.75483560e-01 4.60618620e-34 7.41478090e-02] [1.24516440e-01 5.00000000e-01 9.25852191e-01] [8.75483560e-01 5.00000000e-01 7.41478090e-02] [2.72812047e-01 1.76351129e-33 5.74147814e-01] [7.27187953e-01 4.97468110e-33 4.25852186e-01] [7.72812047e-01 5.00000000e-01 5.74147814e-01] [2.27187953e-01 5.00000000e-01 4.25852186e-01] [4.34751716e-01 1.00020043e-33 2.50000009e-01] [5.65248284e-01 7.63310857e-33 7.49999991e-01] [9.34751716e-01 5.00000000e-01 2.50000009e-01] [6.52482843e-02 5.00000000e-01 7.49999991e-01] [9.29873045e-01 2.77358212e-33 6.61143091e-02] [7.01269550e-02 0.00000000e+00 9.33885691e-01] [4.29873045e-01 5.00000000e-01 6.61143091e-02] [5.70126955e-01 5.00000000e-01 9.33885691e-01] [2.97644428e-01 0.00000000e+00 4.33885688e-01] [7.02355572e-01 5.58006557e-33 5.66114312e-01] [7.97644428e-01 5.00000000e-01 4.33885688e-01] [2.02355572e-01 5.00000000e-01 5.66114312e-01]] cellpar = Cell([[9.81064378108881, -4.627750008173849e-19, 0.08705651872689016], [-1.8898145714978362e-19, 3.658533604444517, 4.1204090611632752e-19], [-9.897967861907764, 1.6258338069606883e-18, 9.753787794113615]]) forces = [[-1.16286021e-07 2.47396960e-27 -2.66037996e-08] [ 1.16286021e-07 -2.47396960e-27 2.66037996e-08] [-1.16286021e-07 2.47396960e-27 -2.66037996e-08] [ 1.16286021e-07 -2.47396960e-27 2.66037996e-08] [ 1.23116271e-07 -1.91044480e-26 -1.11824239e-07] [-1.23116271e-07 1.91044480e-26 1.11824239e-07] [ 1.23116271e-07 -1.91044480e-26 -1.11824239e-07] [-1.23116271e-07 1.91044480e-26 1.11824239e-07] [-1.50417145e-07 -5.37737076e-27 -1.07251492e-07] [ 1.50417145e-07 5.37737076e-27 1.07251492e-07] [-1.50417145e-07 -5.37737076e-27 -1.07251492e-07] [ 1.50417145e-07 5.37737076e-27 1.07251492e-07] [-1.59045661e-07 9.88056725e-27 1.87847590e-08] [ 1.59045661e-07 -9.88056725e-27 -1.87847590e-08] [-1.59045661e-07 9.88056725e-27 1.87847590e-08] [ 1.59045661e-07 -9.88056725e-27 -1.87847590e-08] [-1.53046854e-07 -9.26138148e-27 -1.41310904e-07] [ 1.53046854e-07 9.26138148e-27 1.41310904e-07] [-1.53046854e-07 -9.26138148e-27 -1.41310904e-07] [ 1.53046854e-07 9.26138148e-27 1.41310904e-07] [ 1.24787845e-07 -4.33882007e-26 -3.17355430e-07] [-1.24787845e-07 4.33882007e-26 3.17355430e-07] [ 1.24787845e-07 -4.33882007e-26 -3.17355430e-07] [-1.24787845e-07 4.33882007e-26 3.17355430e-07] [ 8.98640158e-09 -6.36300228e-26 -5.36661435e-07] [-8.98640158e-09 6.36300228e-26 5.36661435e-07] [ 8.98640158e-09 -6.36300228e-26 -5.36661435e-07] [-8.98640158e-09 6.36300228e-26 5.36661435e-07] [ 1.03321974e-07 1.14858332e-26 1.39841239e-07] [-1.03321974e-07 -1.14858332e-26 -1.39841239e-07] [ 1.03321974e-07 1.14858332e-26 1.39841239e-07] [-1.03321974e-07 -1.14858332e-26 -1.39841239e-07]] stress = [ 3.06091283e-06 3.05947541e-06 3.09109085e-06 -5.45749204e-26 2.68009928e-09 1.42681454e-25] energy per atom = -14.224667871073505 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.67777366 0. 0.93997476] [0.23663462 0. 0.75558695] [0.58905053 0. 0.65561392] [0.95288855 0. 0.84297136] [0.86502552 0. 0.55827162] [0.12599049 0. 0.9565171 ] [0.77763703 0. 0.73452897] [0.05377892 0. 0.63229214]] spacegroup = 12 cell = [[9.9021, 0, 0], [0, 3.8828, 0], [0.28047693682812, 0, 9.6461231968033]] ========================================= Step Time Energy fmax BFGS: 0 07:50:23 -444.169497 3.315623 BFGS: 1 07:50:24 -446.578458 2.547742 BFGS: 2 07:50:24 -448.032663 1.717454 BFGS: 3 07:50:24 -448.931907 1.284437 BFGS: 4 07:50:25 -449.524947 1.298497 BFGS: 5 07:50:25 -449.957488 1.316640 BFGS: 6 07:50:25 -450.328783 1.072661 BFGS: 7 07:50:26 -450.647561 0.810271 BFGS: 8 07:50:26 -450.915393 0.938490 BFGS: 9 07:50:26 -451.145759 0.914819 BFGS: 10 07:50:26 -451.352124 0.859396 BFGS: 11 07:50:26 -451.542877 0.776019 BFGS: 12 07:50:27 -451.718300 0.721078 BFGS: 13 07:50:27 -451.877967 0.695933 BFGS: 14 07:50:27 -452.021860 0.639912 BFGS: 15 07:50:28 -452.152351 0.610430 BFGS: 16 07:50:28 -452.273831 0.550311 BFGS: 17 07:50:28 -452.379747 0.477669 BFGS: 18 07:50:28 -452.477218 0.518691 BFGS: 19 07:50:29 -452.564330 0.553915 BFGS: 20 07:50:29 -452.641802 0.582125 BFGS: 21 07:50:29 -452.707881 0.604180 BFGS: 22 07:50:29 -452.763954 0.620499 BFGS: 23 07:50:30 -452.812671 0.649783 BFGS: 24 07:50:30 -452.858149 0.626690 BFGS: 25 07:50:30 -452.901413 0.648719 BFGS: 26 07:50:30 -452.937433 0.620145 BFGS: 27 07:50:30 -452.975230 0.636903 BFGS: 28 07:50:30 -453.007415 0.608636 BFGS: 29 07:50:31 -453.043637 0.605916 BFGS: 30 07:50:31 -453.078659 0.600462 BFGS: 31 07:50:31 -453.114828 0.593740 BFGS: 32 07:50:31 -453.151657 0.585661 BFGS: 33 07:50:31 -453.189841 0.576075 BFGS: 34 07:50:31 -453.228565 0.564884 BFGS: 35 07:50:31 -453.268645 0.551892 BFGS: 36 07:50:31 -453.309460 0.558392 BFGS: 37 07:50:32 -453.351225 0.618399 BFGS: 38 07:50:32 -453.394254 0.681128 BFGS: 39 07:50:32 -453.437687 0.746774 BFGS: 40 07:50:32 -453.482060 0.815264 BFGS: 41 07:50:32 -453.526940 0.886212 BFGS: 42 07:50:32 -453.572467 0.959060 BFGS: 43 07:50:33 -453.617849 1.033026 BFGS: 44 07:50:33 -453.663777 1.107228 BFGS: 45 07:50:33 -453.709762 1.180547 BFGS: 46 07:50:33 -453.756181 1.251571 BFGS: 47 07:50:34 -453.802302 1.318889 BFGS: 48 07:50:34 -453.847811 1.380721 BFGS: 49 07:50:34 -453.892752 1.435306 BFGS: 50 07:50:34 -453.936262 1.480738 BFGS: 51 07:50:34 -453.977758 1.515403 BFGS: 52 07:50:35 -454.017492 1.538108 BFGS: 53 07:50:35 -454.054761 1.548129 BFGS: 54 07:50:35 -454.089706 1.545511 BFGS: 55 07:50:35 -454.121429 1.530668 BFGS: 56 07:50:35 -454.150801 1.504400 BFGS: 57 07:50:36 -454.175613 1.465622 BFGS: 58 07:50:36 -454.203040 1.424787 BFGS: 59 07:50:36 -454.227786 1.363696 BFGS: 60 07:50:36 -454.252597 1.304218 BFGS: 61 07:50:36 -454.273848 1.229562 BFGS: 62 07:50:37 -454.300573 1.158070 BFGS: 63 07:50:38 -454.328313 1.061227 BFGS: 64 07:50:39 -454.357193 0.975166 BFGS: 65 07:50:39 -454.389909 0.864589 BFGS: 66 07:50:39 -454.424794 0.759559 BFGS: 67 07:50:39 -454.464950 0.623524 BFGS: 68 07:50:40 -454.508620 0.519666 BFGS: 69 07:50:40 -454.551715 0.529020 BFGS: 70 07:50:40 -454.592478 0.506711 BFGS: 71 07:50:40 -454.635465 0.471520 BFGS: 72 07:50:40 -454.677355 0.436605 BFGS: 73 07:50:40 -454.715033 0.404541 BFGS: 74 07:50:40 -454.752915 0.372754 BFGS: 75 07:50:41 -454.790402 0.341612 BFGS: 76 07:50:41 -454.828271 0.310641 BFGS: 77 07:50:41 -454.866311 0.291264 BFGS: 78 07:50:41 -454.904816 0.300137 BFGS: 79 07:50:42 -454.942540 0.304506 BFGS: 80 07:50:42 -454.979547 0.303494 BFGS: 81 07:50:42 -455.015830 0.296871 BFGS: 82 07:50:43 -455.050901 0.284182 BFGS: 83 07:50:43 -455.084328 0.265337 BFGS: 84 07:50:43 -455.116030 0.239986 BFGS: 85 07:50:44 -455.144989 0.226804 BFGS: 86 07:50:44 -455.171012 0.213711 BFGS: 87 07:50:44 -455.193586 0.197660 BFGS: 88 07:50:44 -455.212051 0.177261 BFGS: 89 07:50:44 -455.223200 0.148632 BFGS: 90 07:50:44 -455.222729 0.131784 BFGS: 91 07:50:45 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-455.185373 0.000000 BFGS: 9898 08:22:02 -455.185364 0.000001 BFGS: 9899 08:22:02 -455.185278 0.019649 BFGS: 9900 08:22:02 -455.185273 0.019649 BFGS: 9901 08:22:03 -455.185368 0.000001 BFGS: 9902 08:22:03 -455.185370 0.000001 BFGS: 9903 08:22:03 -455.185374 0.000001 BFGS: 9904 08:22:03 -455.185365 0.000001 BFGS: 9905 08:22:03 -455.185373 0.000001 BFGS: 9906 08:22:04 -455.185365 0.000001 BFGS: 9907 08:22:04 -455.185374 0.000001 BFGS: 9908 08:22:04 -455.185369 0.000001 BFGS: 9909 08:22:04 -455.185272 0.019649 BFGS: 9910 08:22:04 -455.185272 0.019650 BFGS: 9911 08:22:05 -455.185374 0.000001 BFGS: 9912 08:22:05 -455.185369 0.000001 BFGS: 9913 08:22:05 -455.185370 0.000001 BFGS: 9914 08:22:05 -455.185373 0.000001 BFGS: 9915 08:22:05 -455.185366 0.000001 BFGS: 9916 08:22:05 -455.185375 0.000001 BFGS: 9917 08:22:06 -455.185368 0.000001 BFGS: 9918 08:22:06 -455.185272 0.019649 BFGS: 9919 08:22:06 -455.185368 0.000001 BFGS: 9920 08:22:06 -455.185374 0.000000 BFGS: 9921 08:22:06 -455.185364 0.000001 BFGS: 9922 08:22:07 -455.185376 0.000001 BFGS: 9923 08:22:07 -455.185363 0.000001 BFGS: 9924 08:22:07 -455.185375 0.000001 BFGS: 9925 08:22:07 -455.185364 0.000001 BFGS: 9926 08:22:07 -455.185279 0.019649 BFGS: 9927 08:22:07 -455.185367 0.000001 BFGS: 9928 08:22:07 -455.185369 0.000001 BFGS: 9929 08:22:07 -455.185375 0.000001 BFGS: 9930 08:22:08 -455.185368 0.000001 BFGS: 9931 08:22:08 -455.185369 0.000001 BFGS: 9932 08:22:08 -455.185273 0.019649 BFGS: 9933 08:22:08 -455.185372 0.000000 BFGS: 9934 08:22:08 -455.185365 0.000001 BFGS: 9935 08:22:08 -455.185375 0.000001 BFGS: 9936 08:22:08 -455.185364 0.000001 BFGS: 9937 08:22:08 -455.185375 0.000001 BFGS: 9938 08:22:08 -455.185364 0.000001 BFGS: 9939 08:22:08 -455.185278 0.019649 BFGS: 9940 08:22:08 -455.185367 0.000001 BFGS: 9941 08:22:09 -455.185372 0.000001 BFGS: 9942 08:22:09 -455.185367 0.000001 BFGS: 9943 08:22:09 -455.185373 0.000001 BFGS: 9944 08:22:09 -455.185365 0.000001 BFGS: 9945 08:22:09 -455.185374 0.000001 BFGS: 9946 08:22:09 -455.185365 0.000001 BFGS: 9947 08:22:09 -455.185374 0.000001 BFGS: 9948 08:22:09 -455.185369 0.000001 BFGS: 9949 08:22:09 -455.185368 0.000001 BFGS: 9950 08:22:10 -455.185374 0.000001 BFGS: 9951 08:22:10 -455.185364 0.000001 BFGS: 9952 08:22:10 -455.185375 0.000001 BFGS: 9953 08:22:10 -455.185363 0.000001 BFGS: 9954 08:22:10 -455.185374 0.000001 BFGS: 9955 08:22:10 -455.185364 0.000001 BFGS: 9956 08:22:11 -455.185374 0.000001 BFGS: 9957 08:22:11 -455.185362 0.000001 BFGS: 9958 08:22:11 -455.185375 0.000001 BFGS: 9959 08:22:11 -455.185364 0.000001 BFGS: 9960 08:22:11 -455.185374 0.000001 BFGS: 9961 08:22:11 -455.185367 0.000001 BFGS: 9962 08:22:11 -455.185367 0.000001 BFGS: 9963 08:22:11 -455.185371 0.000001 BFGS: 9964 08:22:11 -455.185365 0.000001 BFGS: 9965 08:22:11 -455.185373 0.000001 BFGS: 9966 08:22:11 -455.185267 0.019650 BFGS: 9967 08:22:11 -455.185375 0.000001 BFGS: 9968 08:22:12 -455.185368 0.000001 BFGS: 9969 08:22:12 -455.185369 0.000001 BFGS: 9970 08:22:12 -455.185368 0.000001 BFGS: 9971 08:22:13 -455.185368 0.000001 BFGS: 9972 08:22:13 -455.185369 0.000001 BFGS: 9973 08:22:13 -455.185368 0.000001 BFGS: 9974 08:22:13 -455.185370 0.000001 BFGS: 9975 08:22:13 -455.185368 0.000001 BFGS: 9976 08:22:14 -455.185370 0.000001 BFGS: 9977 08:22:14 -455.185367 0.000001 BFGS: 9978 08:22:14 -455.185370 0.000001 BFGS: 9979 08:22:14 -455.185368 0.000001 BFGS: 9980 08:22:14 -455.185371 0.000001 BFGS: 9981 08:22:14 -455.185367 0.000001 BFGS: 9982 08:22:14 -455.185370 0.000001 BFGS: 9983 08:22:14 -455.185368 0.000001 BFGS: 9984 08:22:14 -455.185275 0.019649 BFGS: 9985 08:22:14 -455.185368 0.000001 BFGS: 9986 08:22:14 -455.185374 0.000001 BFGS: 9987 08:22:14 -455.185365 0.000001 BFGS: 9988 08:22:14 -455.185374 0.000001 BFGS: 9989 08:22:14 -455.185365 0.000001 BFGS: 9990 08:22:14 -455.185373 0.000001 BFGS: 9991 08:22:14 -455.185365 0.000001 BFGS: 9992 08:22:14 -455.185373 0.000001 BFGS: 9993 08:22:14 -455.185376 0.000001 BFGS: 9994 08:22:14 -455.185364 0.000001 BFGS: 9995 08:22:14 -455.185372 0.000000 BFGS: 9996 08:22:14 -455.185365 0.000001 BFGS: 9997 08:22:14 -455.185372 0.000001 BFGS: 9998 08:22:14 -455.185365 0.000001 BFGS: 9999 08:22:15 -455.185371 0.000001 BFGS: 10000 08:22:15 -455.185367 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.965642457668204e-07 eV/Angstrom Maximum stress component: 9.316643543611644e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.98681165e-01 5.82786543e-31 9.25844876e-01] [3.01318835e-01 0.00000000e+00 7.41551245e-02] [1.98681165e-01 5.00000000e-01 9.25844876e-01] [8.01318835e-01 5.00000000e-01 7.41551245e-02] [2.34528713e-01 3.94138876e-31 7.49999979e-01] [7.65471287e-01 1.36432688e-31 2.50000021e-01] [7.34528713e-01 5.00000000e-01 7.49999979e-01] [2.65471287e-01 5.00000000e-01 2.50000021e-01] [6.98681233e-01 4.46353856e-31 5.74155126e-01] [3.01318767e-01 2.50968772e-31 4.25844874e-01] [1.98681233e-01 5.00000000e-01 5.74155126e-01] [8.01318767e-01 5.00000000e-01 4.25844874e-01] [9.49649891e-01 5.79417835e-31 8.86682355e-01] [5.03501093e-02 1.97911615e-32 1.13317645e-01] [4.49649891e-01 5.00000000e-01 8.86682355e-01] [5.50350109e-01 5.00000000e-01 1.13317645e-01] [9.49649962e-01 3.26764709e-31 6.13317756e-01] [5.03500381e-02 1.48223167e-31 3.86682244e-01] [4.49649962e-01 5.00000000e-01 6.13317756e-01] [5.50350038e-01 5.00000000e-01 3.86682244e-01] [1.36242570e-01 1.41485750e-31 9.33886292e-01] [8.63757430e-01 5.09517137e-32 6.61137084e-02] [6.36242570e-01 5.00000000e-01 9.33886292e-01] [3.63757430e-01 5.00000000e-01 6.61137084e-02] [8.15267154e-01 3.18342938e-31 7.50000046e-01] [1.84732846e-01 1.60013646e-31 2.49999954e-01] [3.15267154e-01 5.00000000e-01 7.50000046e-01] [6.84732846e-01 5.00000000e-01 2.49999954e-01] [1.36242589e-01 2.24019105e-31 5.66113557e-01] [8.63757411e-01 3.20027293e-32 4.33886443e-01] [6.36242589e-01 5.00000000e-01 5.66113557e-01] [3.63757411e-01 5.00000000e-01 4.33886443e-01]] cellpar = Cell([[9.81146419183928, -6.003000984033713e-18, -0.13868604479626628], [-1.826490982002914e-18, 3.6589548239314404, 2.5147909775258843e-17], [0.13911117004837067, 6.854160638439713e-17, 9.841665404695426]]) forces = [[ 1.13874787e-08 4.19896501e-25 6.10672249e-08] [-1.13874787e-08 -4.19896501e-25 -6.10672249e-08] [ 1.13874787e-08 4.19896501e-25 6.10672249e-08] [-1.13874787e-08 -4.19896501e-25 -6.10672249e-08] [-3.00053212e-08 -2.58841764e-25 -3.93367046e-08] [ 3.00053212e-08 2.58841764e-25 3.93367046e-08] [-3.00053212e-08 -2.58841764e-25 -3.93367046e-08] [ 3.00053212e-08 2.58841764e-25 3.93367046e-08] [ 1.35832509e-08 5.88962391e-25 8.54792444e-08] [-1.35832509e-08 -5.88962391e-25 -8.54792444e-08] [ 1.35832509e-08 5.88962391e-25 8.54792444e-08] [-1.35832509e-08 -5.88962391e-25 -8.54792444e-08] [ 2.00698666e-08 -1.19800140e-25 -1.57061670e-08] [-2.00698666e-08 1.19800140e-25 1.57061670e-08] [ 2.00698666e-08 -1.19800140e-25 -1.57061670e-08] [-2.00698666e-08 1.19800140e-25 1.57061670e-08] [-6.98372404e-09 5.82840477e-26 7.84593067e-09] [ 6.98372404e-09 -5.82840477e-26 -7.84593067e-09] [-6.98372404e-09 5.82840477e-26 7.84593067e-09] [ 6.98372404e-09 -5.82840477e-26 -7.84593067e-09] [-7.96564246e-07 2.94055792e-24 3.63138728e-07] [ 7.96564246e-07 -2.94055792e-24 -3.63138728e-07] [-7.96564246e-07 2.94055792e-24 3.63138728e-07] [ 7.96564246e-07 -2.94055792e-24 -3.63138728e-07] [ 5.95625978e-07 -5.25805237e-25 -3.15671730e-08] [-5.95625978e-07 5.25805237e-25 3.15671730e-08] [ 5.95625978e-07 -5.25805237e-25 -3.15671730e-08] [-5.95625978e-07 5.25805237e-25 3.15671730e-08] [-2.53001796e-07 -4.22206219e-25 -7.91873589e-08] [ 2.53001796e-07 4.22206219e-25 7.91873589e-08] [-2.53001796e-07 -4.22206219e-25 -7.91873589e-08] [ 2.53001796e-07 4.22206219e-25 7.91873589e-08]] stress = [-3.82753143e-09 -9.31664354e-09 6.24500791e-10 -5.53544570e-23 -1.98034190e-09 -1.00270577e-24] energy per atom = -14.22454270856475 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.76579126 0. 0.24833842] [0.95572936 0. 0.84609256] [0.88066347 0. 0.56667076] [0.68346737 0. 0.93660383] [0.59583834 0. 0.65132436] [0.22332117 0. 0.26348915] [0.86392289 0. 0.04747497] [0.93788091 0. 0.36681547]] spacegroup = 12 cell = [[10.2754, 0, 0], [0, 3.9253, 0], [0.13332295796406, 0, 9.5814724728968]] ========================================= Step Time Energy fmax BFGS: 0 08:22:24 -444.758074 3.724486 BFGS: 1 08:22:24 -446.600763 1.809797 BFGS: 2 08:22:24 -447.796187 1.697417 BFGS: 3 08:22:24 -448.384911 1.553553 BFGS: 4 08:22:24 -448.821800 1.606942 BFGS: 5 08:22:24 -449.181547 1.429393 BFGS: 6 08:22:24 -449.474113 1.202967 BFGS: 7 08:22:24 -449.712676 1.126147 BFGS: 8 08:22:24 -449.917635 1.065610 BFGS: 9 08:22:24 -450.103767 1.016697 BFGS: 10 08:22:24 -450.278283 0.975504 BFGS: 11 08:22:24 -450.445875 0.939323 BFGS: 12 08:22:24 -450.607903 0.906101 BFGS: 13 08:22:24 -450.766109 0.874417 BFGS: 14 08:22:24 -450.920087 0.843232 BFGS: 15 08:22:24 -451.070140 0.811885 BFGS: 16 08:22:24 -451.215299 0.779794 BFGS: 17 08:22:24 -451.355298 0.765174 BFGS: 18 08:22:25 -451.489686 0.747392 BFGS: 19 08:22:25 -451.618862 0.718954 BFGS: 20 08:22:25 -451.742199 0.681495 BFGS: 21 08:22:25 -451.859006 0.636281 BFGS: 22 08:22:25 -451.969145 0.584361 BFGS: 23 08:22:25 -452.073256 0.526590 BFGS: 24 08:22:25 -452.170964 0.535740 BFGS: 25 08:22:25 -452.262171 0.576449 BFGS: 26 08:22:25 -452.346437 0.614035 BFGS: 27 08:22:25 -452.424136 0.648207 BFGS: 28 08:22:25 -452.495767 0.678748 BFGS: 29 08:22:25 -452.560184 0.705300 BFGS: 30 08:22:25 -452.618694 0.727307 BFGS: 31 08:22:25 -452.671989 0.743936 BFGS: 32 08:22:25 -452.720217 0.754013 BFGS: 33 08:22:25 -452.765850 0.755718 BFGS: 34 08:22:25 -452.810073 0.747012 BFGS: 35 08:22:25 -452.846411 0.730611 BFGS: 36 08:22:25 -452.877051 0.710848 BFGS: 37 08:22:25 -452.905398 0.689584 BFGS: 38 08:22:25 -452.932545 0.667918 BFGS: 39 08:22:26 -452.959223 0.646361 BFGS: 40 08:22:26 -452.985831 0.625142 BFGS: 41 08:22:26 -453.012618 0.604363 BFGS: 42 08:22:26 -453.039277 0.584029 BFGS: 43 08:22:26 -453.066452 0.564044 BFGS: 44 08:22:26 -453.093611 0.544364 BFGS: 45 08:22:26 -453.121317 0.524848 BFGS: 46 08:22:26 -453.149383 0.505439 BFGS: 47 08:22:26 -453.177398 0.486073 BFGS: 48 08:22:26 -453.205633 0.489704 BFGS: 49 08:22:26 -453.234329 0.500304 BFGS: 50 08:22:26 -453.262688 0.509717 BFGS: 51 08:22:26 -453.291752 0.518105 BFGS: 52 08:22:27 -453.320459 0.525601 BFGS: 53 08:22:27 -453.349816 0.532316 BFGS: 54 08:22:27 -453.379168 0.538338 BFGS: 55 08:22:27 -453.408589 0.543769 BFGS: 56 08:22:27 -453.438299 0.548680 BFGS: 57 08:22:27 -453.468061 0.553155 BFGS: 58 08:22:27 -453.498409 0.557266 BFGS: 59 08:22:28 -453.528877 0.561043 BFGS: 60 08:22:28 -453.559175 0.564565 BFGS: 61 08:22:28 -453.589468 0.567912 BFGS: 62 08:22:28 -453.620582 0.571079 BFGS: 63 08:22:28 -453.652014 0.574096 BFGS: 64 08:22:29 -453.683576 0.577025 BFGS: 65 08:22:29 -453.715513 0.579900 BFGS: 66 08:22:29 -453.747763 0.582705 BFGS: 67 08:22:29 -453.780619 0.585439 BFGS: 68 08:22:29 -453.813662 0.588111 BFGS: 69 08:22:29 -453.847383 0.590655 BFGS: 70 08:22:30 -453.878383 0.591912 BFGS: 71 08:22:30 -453.912308 0.594493 BFGS: 72 08:22:30 -453.946510 0.596659 BFGS: 73 08:22:30 -453.980884 0.598107 BFGS: 74 08:22:30 -454.014984 0.598755 BFGS: 75 08:22:30 -454.050090 0.598540 BFGS: 76 08:22:31 -454.085142 0.606151 BFGS: 77 08:22:31 -454.120579 0.611922 BFGS: 78 08:22:31 -454.154162 0.612332 BFGS: 79 08:22:31 -454.190107 0.614699 BFGS: 80 08:22:31 -454.223625 0.609724 BFGS: 81 08:22:31 -454.259099 0.604072 BFGS: 82 08:22:31 -454.293840 0.591159 BFGS: 83 08:22:32 -454.327996 0.569938 BFGS: 84 08:22:32 -454.361234 0.538004 BFGS: 85 08:22:32 -454.393363 0.506719 BFGS: 86 08:22:32 -454.423640 0.539873 BFGS: 87 08:22:32 -454.451036 0.576561 BFGS: 88 08:22:32 -454.471043 0.611466 BFGS: 89 08:22:33 -454.496404 0.614946 BFGS: 90 08:22:33 -454.545183 0.600234 BFGS: 91 08:22:33 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-455.185374 0.000002 BFGS: 9971 08:46:51 -455.185379 0.000002 BFGS: 9972 08:46:51 -455.185376 0.000002 BFGS: 9973 08:46:51 -455.185276 0.019863 BFGS: 9974 08:46:51 -455.185378 0.000002 BFGS: 9975 08:46:51 -455.185375 0.000002 BFGS: 9976 08:46:51 -455.185378 0.000002 BFGS: 9977 08:46:51 -455.185376 0.000002 BFGS: 9978 08:46:51 -455.185377 0.000002 BFGS: 9979 08:46:51 -455.185374 0.000002 BFGS: 9980 08:46:51 -455.185371 0.000002 BFGS: 9981 08:46:51 -455.185378 0.000002 BFGS: 9982 08:46:51 -455.185374 0.000002 BFGS: 9983 08:46:52 -455.185375 0.000002 BFGS: 9984 08:46:52 -455.185285 0.019863 BFGS: 9985 08:46:52 -455.185375 0.000002 BFGS: 9986 08:46:52 -455.185282 0.019863 BFGS: 9987 08:46:52 -455.185374 0.000002 BFGS: 9988 08:46:52 -455.185378 0.000002 BFGS: 9989 08:46:52 -455.185373 0.000002 BFGS: 9990 08:46:52 -455.185373 0.000002 BFGS: 9991 08:46:53 -455.185377 0.000002 BFGS: 9992 08:46:53 -455.185372 0.000002 BFGS: 9993 08:46:53 -455.185379 0.000002 BFGS: 9994 08:46:53 -455.185373 0.000002 BFGS: 9995 08:46:53 -455.185373 0.000002 BFGS: 9996 08:46:53 -455.185379 0.000002 BFGS: 9997 08:46:53 -455.185280 0.019863 BFGS: 9998 08:46:53 -455.185379 0.000002 BFGS: 9999 08:46:53 -455.185372 0.000002 BFGS: 10000 08:46:53 -455.185373 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.199446411688104e-07 eV/Angstrom Maximum stress component: 1.422962932677916e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[7.65471287e-01 8.94813145e-33 2.50000023e-01] [2.34528713e-01 0.00000000e+00 7.49999977e-01] [2.65471287e-01 5.00000000e-01 2.50000023e-01] [7.34528713e-01 5.00000000e-01 7.49999977e-01] [9.49649893e-01 0.00000000e+00 8.86682355e-01] [5.03501073e-02 2.36862303e-33 1.13317645e-01] [4.49649893e-01 5.00000000e-01 8.86682355e-01] [5.50350107e-01 5.00000000e-01 1.13317645e-01] [9.49649963e-01 0.00000000e+00 6.13317752e-01] [5.03500370e-02 0.00000000e+00 3.86682248e-01] [4.49649963e-01 5.00000000e-01 6.13317752e-01] [5.50350037e-01 5.00000000e-01 3.86682248e-01] [6.98681174e-01 0.00000000e+00 9.25844872e-01] [3.01318826e-01 0.00000000e+00 7.41551281e-02] [1.98681174e-01 5.00000000e-01 9.25844872e-01] [8.01318826e-01 5.00000000e-01 7.41551281e-02] [6.98681241e-01 0.00000000e+00 5.74155127e-01] [3.01318759e-01 0.00000000e+00 4.25844873e-01] [1.98681241e-01 5.00000000e-01 5.74155127e-01] [8.01318759e-01 5.00000000e-01 4.25844873e-01] [1.84732839e-01 4.73724606e-34 2.49999956e-01] [8.15267161e-01 2.69496665e-32 7.50000044e-01] [6.84732839e-01 5.00000000e-01 2.49999956e-01] [3.15267161e-01 5.00000000e-01 7.50000044e-01] [8.63757430e-01 6.17157890e-33 6.61137070e-02] [1.36242570e-01 2.46336795e-32 9.33886293e-01] [3.63757430e-01 5.00000000e-01 6.61137070e-02] [6.36242570e-01 5.00000000e-01 9.33886293e-01] [8.63757412e-01 0.00000000e+00 4.33886442e-01] [1.36242588e-01 0.00000000e+00 5.66113558e-01] [3.63757412e-01 5.00000000e-01 4.33886442e-01] [6.36242588e-01 5.00000000e-01 5.66113558e-01]] cellpar = Cell([[9.81221269571752, -3.7076269849648136e-18, -0.06749193521173641], [-1.3258759965753637e-18, 3.658954859650401, -1.511921449813731e-18], [0.06769790172022787, -6.3474339840480825e-18, 9.842416045873875]]) forces = [[-5.02355526e-08 9.74313793e-26 -1.21797226e-07] [ 5.02355526e-08 -9.74313793e-26 1.21797226e-07] [-5.02355526e-08 9.74313793e-26 -1.21797226e-07] [ 5.02355526e-08 -9.74313793e-26 1.21797226e-07] [-8.87562283e-09 -7.41114868e-27 1.68215472e-08] [ 8.87562283e-09 7.41114868e-27 -1.68215472e-08] [-8.87562283e-09 -7.41114868e-27 1.68215472e-08] [ 8.87562283e-09 7.41114868e-27 -1.68215472e-08] [-8.15673732e-10 3.35137578e-26 -5.16941439e-08] [ 8.15673732e-10 -3.35137578e-26 5.16941439e-08] [-8.15673732e-10 3.35137578e-26 -5.16941439e-08] [ 8.15673732e-10 -3.35137578e-26 5.16941439e-08] [ 3.32840409e-08 -5.13947120e-26 6.02092740e-08] [-3.32840409e-08 5.13947120e-26 -6.02092740e-08] [ 3.32840409e-08 -5.13947120e-26 6.02092740e-08] [-3.32840409e-08 5.13947120e-26 -6.02092740e-08] [-8.37326809e-09 -9.36432111e-29 5.12947816e-09] [ 8.37326809e-09 9.36432111e-29 -5.12947816e-09] [-8.37326809e-09 -9.36432111e-29 5.12947816e-09] [ 8.37326809e-09 9.36432111e-29 -5.12947816e-09] [-1.57331222e-07 9.22827173e-26 -5.00387654e-08] [ 1.57331222e-07 -9.22827173e-26 5.00387654e-08] [-1.57331222e-07 9.22827173e-26 -5.00387654e-08] [ 1.57331222e-07 -9.22827173e-26 5.00387654e-08] [ 1.10744783e-07 4.20068586e-25 -7.19944641e-07] [-1.10744783e-07 -4.20068586e-25 7.19944641e-07] [ 1.10744783e-07 4.20068586e-25 -7.19944641e-07] [-1.10744783e-07 -4.20068586e-25 7.19944641e-07] [ 2.23409828e-07 -1.54727414e-25 1.07933465e-07] [-2.23409828e-07 1.54727414e-25 -1.07933465e-07] [ 2.23409828e-07 -1.54727414e-25 1.07933465e-07] [-2.23409828e-07 1.54727414e-25 -1.07933465e-07]] stress = [ 1.37967937e-07 1.37228474e-07 1.42296293e-07 1.20053609e-21 6.43739779e-09 -2.89646364e-25] energy per atom = -14.224542912764683 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_mC32_12_5i_3i, while relaxed is A5B3_oC32_63_c2f_cf. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A5B3_mC32_12_5i_3i, while relaxed is A5B3_oC32_63_c2f_cf. Skipping parameter set 1. Prototype label changed during relaxation: test template prototype is A5B3_mC32_12_5i_3i, while relaxed is A5B3_oC32_63_c2f_cf. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.