element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:02:42 26.866065 3.0950 BFGS: 1 17:02:42 24.805221 3.0465 BFGS: 2 17:02:42 22.346148 2.9712 BFGS: 3 17:02:42 19.775952 2.8750 BFGS: 4 17:02:42 17.094949 2.7714 BFGS: 5 17:02:42 14.346896 3.1598 BFGS: 6 17:02:42 10.743849 3.0764 BFGS: 7 17:02:42 7.907779 3.4139 BFGS: 8 17:02:43 4.681554 3.3585 BFGS: 9 17:02:43 1.262485 5.0792 BFGS: 10 17:02:43 -2.261325 3.2651 BFGS: 11 17:02:43 -6.756910 5.6048 BFGS: 12 17:02:43 -10.570641 4.6487 BFGS: 13 17:02:43 -14.981914 4.6986 BFGS: 14 17:02:43 -19.212212 4.5029 BFGS: 15 17:02:43 -23.259329 4.3594 BFGS: 16 17:02:43 -27.143050 4.2840 BFGS: 17 17:02:43 -30.888061 4.2891 BFGS: 18 17:02:43 -34.531910 4.3813 BFGS: 19 17:02:43 -38.117580 4.5559 BFGS: 20 17:02:43 -41.674747 4.8009 BFGS: 21 17:02:43 -45.146482 5.1047 BFGS: 22 17:02:43 -47.467084 5.4123 BFGS: 23 17:02:43 -49.735435 5.7221 BFGS: 24 17:02:43 -51.752458 5.9649 BFGS: 25 17:02:43 -53.347165 6.0404 BFGS: 26 17:02:43 -54.514127 5.9159 BFGS: 27 17:02:43 -55.385419 5.6816 BFGS: 28 17:02:43 -56.127229 5.4454 BFGS: 29 17:02:43 -56.846763 5.2622 BFGS: 30 17:02:43 -57.577734 5.1385 BFGS: 31 17:02:43 -58.320992 5.0586 BFGS: 32 17:02:44 -59.071659 5.0034 BFGS: 33 17:02:44 -59.825747 4.9602 BFGS: 34 17:02:44 -60.580352 4.9818 BFGS: 35 17:02:44 -61.333285 5.1122 BFGS: 36 17:02:44 -62.082878 5.2300 BFGS: 37 17:02:44 -62.827895 5.3350 BFGS: 38 17:02:44 -63.567478 5.4270 BFGS: 39 17:02:44 -64.301185 5.5059 BFGS: 40 17:02:44 -65.028338 5.5703 BFGS: 41 17:02:44 -65.748128 5.6223 BFGS: 42 17:02:44 -66.460577 5.6622 BFGS: 43 17:02:44 -67.165474 5.6908 BFGS: 44 17:02:44 -67.862279 5.7097 BFGS: 45 17:02:44 -68.550545 5.7195 BFGS: 46 17:02:44 -69.229736 5.7211 BFGS: 47 17:02:44 -69.899649 5.7166 BFGS: 48 17:02:44 -70.559813 5.7070 BFGS: 49 17:02:44 -71.210269 5.6941 BFGS: 50 17:02:44 -71.850889 5.6771 BFGS: 51 17:02:44 -72.481721 5.6571 BFGS: 52 17:02:44 -73.102809 5.6347 BFGS: 53 17:02:44 -73.714303 5.6129 BFGS: 54 17:02:44 -74.316297 5.5906 BFGS: 55 17:02:44 -74.908839 5.5707 BFGS: 56 17:02:45 -75.491905 5.5514 BFGS: 57 17:02:45 -76.065305 5.5340 BFGS: 58 17:02:45 -76.628734 5.5149 BFGS: 59 17:02:45 -77.181798 5.4970 BFGS: 60 17:02:45 -77.724157 5.4747 BFGS: 61 17:02:45 -78.255333 5.4543 BFGS: 62 17:02:45 -78.775013 5.4254 BFGS: 63 17:02:45 -79.282689 5.4028 BFGS: 64 17:02:45 -79.778349 5.3644 BFGS: 65 17:02:45 -80.261386 5.3427 BFGS: 66 17:02:45 -80.732463 5.2919 BFGS: 67 17:02:45 -81.190479 5.2758 BFGS: 68 17:02:45 -81.637322 5.2135 BFGS: 69 17:02:45 -82.070929 5.2005 BFGS: 70 17:02:45 -82.494632 5.1389 BFGS: 71 17:02:45 -82.905579 5.1195 BFGS: 72 17:02:45 -83.308624 5.0655 BFGS: 73 17:02:45 -83.698834 5.0431 BFGS: 74 17:02:45 -84.085202 4.9951 BFGS: 75 17:02:45 -84.459983 4.9603 BFGS: 76 17:02:45 -84.829305 4.9296 BFGS: 77 17:02:45 -85.192434 4.8852 BFGS: 78 17:02:45 -85.550709 4.8620 BFGS: 79 17:02:45 -85.905152 4.7882 BFGS: 80 17:02:45 -86.254039 4.8048 BFGS: 81 17:02:45 -86.600022 4.7048 BFGS: 82 17:02:46 -86.934203 3.9441 BFGS: 83 17:02:46 -87.113104 4.5707 BFGS: 84 17:02:46 -87.206935 4.5318 BFGS: 85 17:02:46 -87.381809 4.4187 BFGS: 86 17:02:46 -87.559732 4.4145 BFGS: 87 17:02:46 -87.736050 4.3601 BFGS: 88 17:02:46 -87.915469 4.3637 BFGS: 89 17:02:46 -88.092811 4.2554 BFGS: 90 17:02:46 -88.273050 4.3742 BFGS: 91 17:02:46 -88.450037 4.2088 BFGS: 92 17:02:46 -88.627255 4.2302 BFGS: 93 17:02:46 -88.804395 4.1864 BFGS: 94 17:02:46 -88.979669 4.1872 BFGS: 95 17:02:46 -89.154227 4.1692 BFGS: 96 17:02:46 -89.325523 4.2008 BFGS: 97 17:02:46 -89.495285 4.5876 BFGS: 98 17:02:46 -89.632987 4.5273 BFGS: 99 17:02:46 -89.761266 4.4517 BFGS: 100 17:02:46 -89.889591 4.5422 BFGS: 101 17:02:46 -90.017530 4.6460 BFGS: 102 17:02:46 -90.144186 4.5931 BFGS: 103 17:02:46 -90.269330 4.6429 BFGS: 104 17:02:46 -90.393954 4.6465 BFGS: 105 17:02:46 -90.518433 4.6419 BFGS: 106 17:02:46 -90.642624 4.6401 BFGS: 107 17:02:46 -90.766945 4.6422 BFGS: 108 17:02:47 -90.891538 4.6448 BFGS: 109 17:02:47 -91.016321 4.6478 BFGS: 110 17:02:47 -91.141204 4.6512 BFGS: 111 17:02:47 -91.266101 4.6548 BFGS: 112 17:02:47 -91.390918 4.6586 BFGS: 113 17:02:47 -91.515467 4.6625 BFGS: 114 17:02:47 -91.640650 4.6670 BFGS: 115 17:02:47 -91.766307 4.6723 BFGS: 116 17:02:47 -91.884916 4.6781 BFGS: 117 17:02:47 -91.994562 4.6843 BFGS: 118 17:02:47 -92.100530 4.6910 BFGS: 119 17:02:47 -92.205883 4.6983 BFGS: 120 17:02:47 -92.310878 4.7061 BFGS: 121 17:02:47 -92.415450 4.7145 BFGS: 122 17:02:47 -92.519553 4.7236 BFGS: 123 17:02:47 -92.623149 4.7333 BFGS: 124 17:02:47 -92.726201 4.7438 BFGS: 125 17:02:47 -92.828778 4.7547 BFGS: 126 17:02:47 -92.929404 4.7649 BFGS: 127 17:02:47 -93.028647 4.7741 BFGS: 128 17:02:47 -93.127054 4.7829 BFGS: 129 17:02:47 -93.225038 4.7919 BFGS: 130 17:02:47 -93.322905 4.8012 BFGS: 131 17:02:47 -93.420877 4.8110 BFGS: 132 17:02:47 -93.519109 4.8213 BFGS: 133 17:02:48 -93.617706 4.8323 BFGS: 134 17:02:48 -93.710689 4.9473 BFGS: 135 17:02:48 -93.804709 4.9631 BFGS: 136 17:02:48 -93.897422 4.4709 BFGS: 137 17:02:48 -93.990350 4.7573 BFGS: 138 17:02:48 -94.081871 4.6933 BFGS: 139 17:02:48 -94.172350 4.6381 BFGS: 140 17:02:48 -94.263228 4.7029 BFGS: 141 17:02:48 -94.354145 4.6330 BFGS: 142 17:02:48 -94.445318 4.6421 BFGS: 143 17:02:48 -94.536759 4.7411 BFGS: 144 17:02:48 -94.628203 4.5524 BFGS: 145 17:02:48 -94.719687 4.6656 BFGS: 146 17:02:48 -94.811248 4.6165 BFGS: 147 17:02:48 -94.902908 4.6346 BFGS: 148 17:02:48 -94.994562 4.6265 BFGS: 149 17:02:48 -95.086124 4.6272 BFGS: 150 17:02:48 -95.177500 4.6237 BFGS: 151 17:02:48 -95.268604 4.6211 BFGS: 152 17:02:48 -95.359348 4.6170 BFGS: 153 17:02:48 -95.449645 4.6124 BFGS: 154 17:02:48 -95.539410 4.6065 BFGS: 155 17:02:48 -95.628555 4.5996 BFGS: 156 17:02:48 -95.716995 4.5908 BFGS: 157 17:02:48 -95.804639 4.5890 BFGS: 158 17:02:48 -95.891398 4.6106 BFGS: 159 17:02:49 -95.977180 4.6287 Minimization stalled after 160 steps. Maximum force component: 3.3394613221547216 eV/Angstrom Maximum stress component: 0.02353701044708854 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', 'O', 'O', 'O', 'O'] basis = [[0.76465929 0.65895914 0.92430251] [0.73534071 0.34104086 0.42430251] [0.23534071 0.15895914 0.57569749] [0.26465929 0.84104086 0.07569749] [0.23534071 0.34104086 0.07569749] [0.26465929 0.65895914 0.57569749] [0.76465929 0.84104086 0.42430251] [0.73534071 0.15895914 0.92430251] [0.76465812 0.65895938 0.92430282] [0.73534188 0.34104062 0.42430282] [0.23534188 0.15895938 0.57569718] [0.26465812 0.84104062 0.07569718] [0.23534188 0.34104062 0.07569718] [0.26465812 0.65895938 0.57569718] [0.76465812 0.84104062 0.42430282] [0.73534188 0.15895938 0.92430282] [0.76465855 0.65895929 0.9243019 ] [0.73534145 0.34104071 0.4243019 ] [0.23534145 0.15895929 0.5756981 ] [0.26465855 0.84104071 0.0756981 ] [0.23534145 0.34104071 0.0756981 ] [0.26465855 0.65895929 0.5756981 ] [0.76465855 0.84104071 0.4243019 ] [0.73534145 0.15895929 0.9243019 ]] cellpar = Cell([[9.017893244079945, -3.946655779865942e-35, 0.0], [1.5979166879518105e-35, 10.082334567323326, 0.0], [0.0, 0.0, 9.700171433077399]]) forces = [[-3.33946132 0.65526535 -0.87085158] [ 3.33946132 -0.65526535 -0.87085158] [ 3.33946132 0.65526535 0.87085158] [-3.33946132 -0.65526535 0.87085158] [ 3.33946132 -0.65526535 0.87085158] [-3.33946132 0.65526535 0.87085158] [-3.33946132 -0.65526535 -0.87085158] [ 3.33946132 0.65526535 -0.87085158] [ 2.60791413 -0.90806224 -2.35543998] [-2.60791413 0.90806224 -2.35543998] [-2.60791413 -0.90806224 2.35543998] [ 2.60791413 0.90806224 2.35543998] [-2.60791413 0.90806224 2.35543998] [ 2.60791413 -0.90806224 2.35543998] [ 2.60791413 0.90806224 -2.35543998] [-2.60791413 -0.90806224 -2.35543998] [ 0.77790825 -0.2884221 2.99227824] [-0.77790825 0.2884221 2.99227824] [-0.77790825 -0.2884221 -2.99227824] [ 0.77790825 0.2884221 -2.99227824] [-0.77790825 0.2884221 -2.99227824] [ 0.77790825 -0.2884221 -2.99227824] [ 0.77790825 0.2884221 2.99227824] [-0.77790825 -0.2884221 2.99227824]] stress = [-1.48079758e-02 -2.35370104e-02 -1.60969678e-02 0.00000000e+00 0.00000000e+00 -2.31603442e-38] energy per atom = -3.9990491475275345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR: unexpected error from aflow command aflow --np=1 --proto=A_oP24_61_3c --params=9.0179,1.1180319,1.0756606,0.76465929,0.65895914,0.92430251,0.76465812,0.65895938,0.92430282,0.76465855,0.65895929,0.9243019 , error code = 14 stderr: EEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): ERROR 14 in anrl::containsDuplicateWyckoffCoordinate():: Input Error (illegal parameter) - [dir=/mmfs1/scratch/bwaters2/bwaters/job-10365327-52a7-40b8-8a6c-93cf8e1505fb-007-79ef19ef-ef84-45ae-a74e-b4e097be797e/TE_342717226376_001-and-MO_612732924171_002-1695766335/staged_job_files/repository/te/EquilibriumCrystalStructure_A_oP24_61_3c_O__TE_342717226376_001/] - [user=bwaters2] - [host=c011] - [PID=3628658] - [date=Tue Sep 26 17:02:58 2023] - [aflow_anrl.cpp] EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): Contains duplicate Wyckoff letters with the same degrees of freedom: 0.76465928999999999149,0.65895913999999999877,0.92430250999999996608 - [dir=/mmfs1/scratch/bwaters2/bwaters/job-10365327-52a7-40b8-8a6c-93cf8e1505fb-007-79ef19ef-ef84-45ae-a74e-b4e097be797e/TE_342717226376_001-and-MO_612732924171_002-1695766335/staged_job_files/repository/te/EquilibriumCrystalStructure_A_oP24_61_3c_O__TE_342717226376_001/] - [user=bwaters2] - [host=c011] - [PID=3628658] - [date=Tue Sep 26 17:02:58 2023] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group.