element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 11:28:53 -42.283331 19.5954 BFGS: 1 11:28:53 -49.756185 15.4560 BFGS: 2 11:28:53 -53.040525 19.5721 BFGS: 3 11:28:53 -57.016182 12.3378 BFGS: 4 11:28:53 -59.368666 8.4081 BFGS: 5 11:28:54 -60.897551 5.2040 BFGS: 6 11:28:54 -61.914900 2.5107 BFGS: 7 11:28:54 -62.650630 3.5101 BFGS: 8 11:28:54 -63.173016 4.4967 BFGS: 9 11:28:54 -63.655001 5.2639 BFGS: 10 11:28:54 -64.139729 5.8976 BFGS: 11 11:28:54 -64.637976 6.4693 BFGS: 12 11:28:54 -65.101451 7.0809 BFGS: 13 11:28:54 -65.608856 7.6224 BFGS: 14 11:28:54 -66.192114 8.0847 BFGS: 15 11:28:54 -66.862667 8.4873 BFGS: 16 11:28:54 -67.623671 8.8496 BFGS: 17 11:28:54 -68.476880 9.1827 BFGS: 18 11:28:54 -69.423798 9.5300 BFGS: 19 11:28:54 -70.455219 9.8220 BFGS: 20 11:28:54 -71.574082 10.1145 BFGS: 21 11:28:54 -72.781606 10.4017 BFGS: 22 11:28:54 -74.061774 10.7047 BFGS: 23 11:28:54 -75.418855 11.0027 BFGS: 24 11:28:54 -76.849832 11.2948 BFGS: 25 11:28:54 -78.354104 11.5902 BFGS: 26 11:28:54 -79.935185 11.8896 BFGS: 27 11:28:54 -81.598915 12.1936 BFGS: 28 11:28:54 -83.354542 12.6143 BFGS: 29 11:28:54 -85.217265 13.3595 BFGS: 30 11:28:54 -87.202448 14.1869 BFGS: 31 11:28:54 -89.333960 15.0960 BFGS: 32 11:28:54 -91.625807 16.0801 BFGS: 33 11:28:55 -94.098776 17.1272 BFGS: 34 11:28:55 -96.747426 18.1302 BFGS: 35 11:28:55 -99.546394 18.9291 BFGS: 36 11:28:55 -102.413863 19.2972 BFGS: 37 11:28:55 -105.229616 19.0595 BFGS: 38 11:28:55 -108.003361 18.3763 BFGS: 39 11:28:55 -110.719055 17.5715 BFGS: 40 11:28:55 -113.299722 16.7632 BFGS: 41 11:28:55 -115.843505 17.0387 BFGS: 42 11:28:55 -118.379841 17.3017 BFGS: 43 11:28:55 -120.919669 17.5589 BFGS: 44 11:28:55 -123.464654 17.7615 BFGS: 45 11:28:55 -126.023372 17.9131 BFGS: 46 11:28:55 -128.603646 18.0308 BFGS: 47 11:28:55 -131.201435 18.0345 BFGS: 48 11:28:55 -133.828115 19.9577 BFGS: 49 11:28:55 -136.481845 23.8516 BFGS: 50 11:28:55 -139.134430 27.9115 BFGS: 51 11:28:55 -141.704256 31.9415 BFGS: 52 11:28:55 -144.166605 35.9065 BFGS: 53 11:28:55 -146.494481 39.7957 BFGS: 54 11:28:55 -148.679552 43.7077 BFGS: 55 11:28:56 -150.726597 47.8515 BFGS: 56 11:28:56 -152.602280 52.3909 BFGS: 57 11:28:56 -154.235398 57.2423 BFGS: 58 11:28:56 -155.686679 62.4795 BFGS: 59 11:28:56 -157.031342 68.1178 BFGS: 60 11:28:56 -158.337399 74.1908 BFGS: 61 11:28:56 -159.654057 80.7465 BFGS: 62 11:28:56 -161.012941 87.8680 BFGS: 63 11:28:56 -162.391618 95.5522 BFGS: 64 11:28:56 -164.091847 103.9063 BFGS: 65 11:28:56 -166.846366 113.1762 BFGS: 66 11:28:56 -170.238201 120.0549 BFGS: 67 11:28:56 -174.410597 125.2925 BFGS: 68 11:28:56 -179.308152 129.1344 BFGS: 69 11:28:56 -184.697536 131.5995 BFGS: 70 11:28:56 -190.023580 131.8199 BFGS: 71 11:28:57 -193.490767 128.7978 BFGS: 72 11:28:57 -195.675634 124.4151 BFGS: 73 11:28:57 -197.209691 119.9688 BFGS: 74 11:28:57 -198.470340 116.0706 BFGS: 75 11:28:57 -199.632522 112.7412 BFGS: 76 11:28:57 -200.760422 109.8828 BFGS: 77 11:28:57 -201.884716 107.3809 BFGS: 78 11:28:57 -203.006211 105.1023 BFGS: 79 11:28:57 -204.134377 102.9641 BFGS: 80 11:28:57 -205.268342 100.8794 BFGS: 81 11:28:57 -206.415131 98.7847 BFGS: 82 11:28:57 -207.580810 96.5933 BFGS: 83 11:28:57 -208.781784 94.1932 BFGS: 84 11:28:57 -210.033301 91.4302 BFGS: 85 11:28:57 -211.373216 88.1021 BFGS: 86 11:28:58 -212.843108 83.8919 BFGS: 87 11:28:58 -214.543349 78.2986 BFGS: 88 11:28:58 -216.632550 70.3318 BFGS: 89 11:28:58 -219.482783 57.5663 BFGS: 90 11:28:58 -223.950780 47.3772 BFGS: 91 11:28:59 -227.888449 35.4118 BFGS: 92 11:28:59 -229.840981 23.8065 BFGS: 93 11:28:59 -230.768965 13.9153 BFGS: 94 11:28:59 -231.169996 7.2781 BFGS: 95 11:29:00 -231.271368 7.6153 BFGS: 96 11:29:00 -231.309130 8.2283 BFGS: 97 11:29:00 -231.415596 9.9672 BFGS: 98 11:29:00 -231.555429 11.5309 BFGS: 99 11:29:00 -231.903650 14.1112 BFGS: 100 11:29:00 -232.320204 16.2384 BFGS: 101 11:29:00 -232.793710 17.9388 BFGS: 102 11:29:00 -233.309205 19.2033 BFGS: 103 11:29:00 -233.865469 19.8579 BFGS: 104 11:29:00 -234.454895 19.5129 BFGS: 105 11:29:00 -235.147061 17.6113 BFGS: 106 11:29:00 -236.022178 13.3980 BFGS: 107 11:29:01 -236.908870 6.6633 BFGS: 108 11:29:01 -237.230110 1.4024 BFGS: 109 11:29:01 -237.260477 0.3905 BFGS: 110 11:29:01 -237.272114 0.3748 BFGS: 111 11:29:01 -237.279086 0.3089 BFGS: 112 11:29:01 -237.280527 0.1346 BFGS: 113 11:29:01 -237.280720 0.1050 BFGS: 114 11:29:01 -237.280837 0.0987 BFGS: 115 11:29:01 -237.280895 0.0770 BFGS: 116 11:29:01 -237.280943 0.0262 BFGS: 117 11:29:01 -237.280949 0.0049 BFGS: 118 11:29:01 -237.280949 0.0003 BFGS: 119 11:29:01 -237.280949 0.0000 BFGS: 120 11:29:01 -237.280949 0.0000 BFGS: 121 11:29:01 -237.280949 0.0000 BFGS: 122 11:29:01 -237.280949 0.0000 BFGS: 123 11:29:01 -237.280949 0.0000 Minimization converged after 123 steps. Maximum force component: 5.513869569963406e-09 eV/Angstrom Maximum stress component: 1.838423104101612e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[8.91844047e-01 7.83688094e-01 6.66666667e-01] [2.16311906e-01 1.08155953e-01 3.33333333e-01] [8.91844047e-01 1.08155953e-01 1.07030801e-12] [7.83688094e-01 8.91844047e-01 3.33333333e-01] [1.08155953e-01 2.16311906e-01 6.66666667e-01] [1.08155953e-01 8.91844047e-01 1.00000000e+00] [5.00000000e-01 3.09518762e-16 6.66666667e-01] [1.00000000e+00 5.00000000e-01 3.33333333e-01] [5.00000000e-01 5.00000000e-01 2.05432535e-33]] cellpar = Cell([[3.3441683725138773, 2.083575582701745e-17, 4.763647648680051e-38], [-1.6720841862569387, 2.8961347651294784, -2.7004121947298185e-37], [5.241738509792087e-38, 7.511876022075917e-37, 3.5983640921541697]]) forces = [[ 1.51653857e-09 -1.54439745e-09 -3.71458708e-09] [ 5.79218139e-10 2.08555965e-09 -3.71458708e-09] [-2.09575671e-09 -5.41162204e-10 -3.71458708e-09] [-2.09575671e-09 5.41162204e-10 3.71458708e-09] [ 1.51653857e-09 1.54439745e-09 3.71458708e-09] [ 5.79218139e-10 -2.08555965e-09 3.71458708e-09] [ 5.51386957e-09 3.43540238e-26 1.51392467e-29] [-2.75693478e-09 4.77515112e-09 -4.45244347e-46] [-2.75693478e-09 -4.77515112e-09 7.56962335e-30]] stress = [ 1.55679519e-11 1.55679519e-11 1.83842310e-10 1.51393266e-31 1.81417385e-47 -2.19958951e-28] energy per atom = -26.364549868572443 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 11:29:03 -38.910412 21.5300 BFGS: 1 11:29:03 -45.364228 15.8659 BFGS: 2 11:29:03 -48.348424 25.5012 BFGS: 3 11:29:03 -53.079611 17.7662 BFGS: 4 11:29:03 -56.021811 13.4087 BFGS: 5 11:29:03 -58.055878 9.5479 BFGS: 6 11:29:03 -59.460772 5.9884 BFGS: 7 11:29:03 -60.405095 2.8146 BFGS: 8 11:29:03 -61.057032 3.3192 BFGS: 9 11:29:03 -61.546689 4.4213 BFGS: 10 11:29:03 -61.993059 5.3018 BFGS: 11 11:29:03 -62.454947 6.0424 BFGS: 12 11:29:03 -62.941349 6.7347 BFGS: 13 11:29:03 -63.487941 7.3883 BFGS: 14 11:29:03 -64.124584 7.9930 BFGS: 15 11:29:03 -64.878482 8.5569 BFGS: 16 11:29:04 -65.784790 9.0993 BFGS: 17 11:29:04 -66.890454 9.6379 BFGS: 18 11:29:04 -68.263196 10.1965 BFGS: 19 11:29:04 -70.000295 10.7861 BFGS: 20 11:29:04 -72.215565 11.3857 BFGS: 21 11:29:04 -74.927570 11.8710 BFGS: 22 11:29:04 -77.670961 11.8806 BFGS: 23 11:29:04 -79.425477 11.2517 BFGS: 24 11:29:04 -80.645380 10.8619 BFGS: 25 11:29:04 -81.915654 10.7027 BFGS: 26 11:29:04 -83.208832 10.5423 BFGS: 27 11:29:04 -84.464639 13.3572 BFGS: 28 11:29:04 -85.552956 18.2413 BFGS: 29 11:29:04 -87.897353 11.5975 BFGS: 30 11:29:04 -89.652380 11.0620 BFGS: 31 11:29:05 -91.548907 11.6542 BFGS: 32 11:29:05 -93.216951 11.7156 BFGS: 33 11:29:05 -94.996158 11.8699 BFGS: 34 11:29:05 -96.892559 12.0938 BFGS: 35 11:29:05 -98.908127 12.3855 BFGS: 36 11:29:05 -101.038697 12.7007 BFGS: 37 11:29:05 -103.249759 13.0192 BFGS: 38 11:29:05 -105.525854 13.3374 BFGS: 39 11:29:05 -107.855322 13.6542 BFGS: 40 11:29:05 -110.248382 13.9806 BFGS: 41 11:29:05 -112.707099 14.3047 BFGS: 42 11:29:05 -115.230221 14.6591 BFGS: 43 11:29:05 -117.826039 14.9889 BFGS: 44 11:29:05 -120.492119 15.3233 BFGS: 45 11:29:06 -123.223782 15.6546 BFGS: 46 11:29:06 -126.014636 15.9893 BFGS: 47 11:29:06 -128.862003 16.3179 BFGS: 48 11:29:06 -131.762890 16.6559 BFGS: 49 11:29:06 -134.724388 16.9780 BFGS: 50 11:29:06 -137.742919 17.3258 BFGS: 51 11:29:06 -140.806972 17.7923 BFGS: 52 11:29:06 -143.940725 18.6091 BFGS: 53 11:29:06 -147.141667 19.4738 BFGS: 54 11:29:06 -150.419330 20.3300 BFGS: 55 11:29:07 -153.797246 21.2522 BFGS: 56 11:29:07 -157.286298 22.1858 BFGS: 57 11:29:07 -160.929085 23.1511 BFGS: 58 11:29:07 -164.731794 24.1245 BFGS: 59 11:29:07 -168.717797 25.1622 BFGS: 60 11:29:07 -172.867840 26.1459 BFGS: 61 11:29:07 -177.215165 27.1629 BFGS: 62 11:29:07 -181.701551 28.1319 BFGS: 63 11:29:08 -186.305400 29.0360 BFGS: 64 11:29:08 -190.991794 29.8256 BFGS: 65 11:29:08 -195.725930 30.4635 BFGS: 66 11:29:08 -200.461630 30.8643 BFGS: 67 11:29:08 -205.172972 30.9230 BFGS: 68 11:29:08 -209.860278 30.5984 BFGS: 69 11:29:08 -214.493644 29.6734 BFGS: 70 11:29:08 -219.125181 28.0067 BFGS: 71 11:29:08 -223.334702 25.5497 BFGS: 72 11:29:08 -226.855467 22.6291 BFGS: 73 11:29:08 -229.623072 19.2391 BFGS: 74 11:29:08 -231.936327 15.9408 BFGS: 75 11:29:08 -233.449988 11.8563 BFGS: 76 11:29:08 -234.871922 8.4285 BFGS: 77 11:29:08 -235.682561 7.5921 BFGS: 78 11:29:08 -236.214614 6.3385 BFGS: 79 11:29:08 -236.518285 5.6851 BFGS: 80 11:29:09 -236.696490 5.0526 BFGS: 81 11:29:09 -236.872507 3.7790 BFGS: 82 11:29:09 -236.962748 2.9932 BFGS: 83 11:29:09 -237.017657 2.2134 BFGS: 84 11:29:09 -237.096964 2.5606 BFGS: 85 11:29:09 -237.184423 2.6088 BFGS: 86 11:29:09 -237.240054 1.5998 BFGS: 87 11:29:09 -237.275881 0.3396 BFGS: 88 11:29:09 -237.279900 0.1871 BFGS: 89 11:29:09 -237.280335 0.1604 BFGS: 90 11:29:09 -237.280536 0.1493 BFGS: 91 11:29:09 -237.280635 0.1363 BFGS: 92 11:29:09 -237.280854 0.0807 BFGS: 93 11:29:09 -237.280932 0.0361 BFGS: 94 11:29:09 -237.280948 0.0059 BFGS: 95 11:29:09 -237.280949 0.0008 BFGS: 96 11:29:09 -237.280949 0.0001 BFGS: 97 11:29:09 -237.280949 0.0000 BFGS: 98 11:29:09 -237.280949 0.0000 BFGS: 99 11:29:09 -237.280949 0.0000 BFGS: 100 11:29:10 -237.280949 0.0000 BFGS: 101 11:29:10 -237.280949 0.0000 Minimization converged after 101 steps. Maximum force component: 1.3763517209917133e-08 eV/Angstrom Maximum stress component: 1.3521672851508123e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[1.08155953e-01 2.16311906e-01 6.66666667e-01] [7.83688094e-01 8.91844047e-01 3.33333333e-01] [1.08155953e-01 8.91844047e-01 1.83681206e-12] [2.16311906e-01 1.08155953e-01 3.33333333e-01] [8.91844047e-01 7.83688094e-01 6.66666667e-01] [8.91844047e-01 1.08155953e-01 1.00000000e+00] [5.00000000e-01 5.05889714e-17 6.66666667e-01] [1.00000000e+00 5.00000000e-01 3.33333333e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.344168372497086, 9.258122169315947e-17, -9.603021947024295e-37], [-1.672084186248543, 2.896134765114944, -5.092490923833869e-37], [-1.0154567409626759e-36, 2.9333443967731455e-36, 3.598364092127491]]) forces = [[-4.09460595e-09 1.35287189e-08 -4.70354076e-09] [-9.66891126e-09 -1.03103922e-08 -4.70354076e-09] [ 1.37635172e-08 -3.21832667e-09 -4.70354076e-09] [ 1.37635172e-08 3.21832667e-09 4.70354076e-09] [-4.09460595e-09 -1.35287189e-08 4.70354076e-09] [-9.66891126e-09 1.03103922e-08 4.70354076e-09] [-5.37888917e-09 -1.48911202e-25 -1.79778554e-29] [ 2.68944459e-09 -4.65825467e-09 8.19095848e-46] [ 2.68944459e-09 4.65825467e-09 1.13544350e-29]] stress = [-1.35216729e-09 -1.35216729e-09 -6.11690933e-10 -4.50774593e-46 -1.02283371e-45 -4.61999939e-26] energy per atom = -26.36454986857244 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP9_154_c_a, while relaxed is A2B_hP9_180_i_c. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A2B_hP9_154_c_a, while relaxed is A2B_hP9_180_i_c. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.