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 16:11:37 26.866065 3.095009 BFGS: 1 16:11:38 24.805221 3.046527 BFGS: 2 16:11:38 22.346148 2.971227 BFGS: 3 16:11:38 19.775952 2.874980 BFGS: 4 16:11:38 17.094949 2.771371 BFGS: 5 16:11:38 14.346896 3.159796 BFGS: 6 16:11:38 10.743849 3.076372 BFGS: 7 16:11:38 7.907779 3.413936 BFGS: 8 16:11:38 4.681554 3.358461 BFGS: 9 16:11:39 1.262485 5.079218 BFGS: 10 16:11:39 -2.261325 3.265057 BFGS: 11 16:11:39 -6.756910 5.604787 BFGS: 12 16:11:39 -10.570641 4.648685 BFGS: 13 16:11:39 -14.981914 4.698623 BFGS: 14 16:11:39 -19.212212 4.502905 BFGS: 15 16:11:39 -23.259329 4.359357 BFGS: 16 16:11:39 -27.143050 4.284045 BFGS: 17 16:11:39 -30.888061 4.289105 BFGS: 18 16:11:39 -34.531910 4.381250 BFGS: 19 16:11:39 -38.117580 4.555949 BFGS: 20 16:11:39 -41.674747 4.800934 BFGS: 21 16:11:39 -45.146482 5.104743 BFGS: 22 16:11:39 -47.467084 5.412346 BFGS: 23 16:11:39 -49.735435 5.722101 BFGS: 24 16:11:39 -51.752458 5.964882 BFGS: 25 16:11:39 -53.347165 6.040445 BFGS: 26 16:11:39 -54.514127 5.915893 BFGS: 27 16:11:39 -55.385419 5.681646 BFGS: 28 16:11:39 -56.127229 5.445438 BFGS: 29 16:11:39 -56.846763 5.262234 BFGS: 30 16:11:39 -57.577734 5.138496 BFGS: 31 16:11:39 -58.320992 5.058579 BFGS: 32 16:11:40 -59.071659 5.003350 BFGS: 33 16:11:40 -59.825747 4.960199 BFGS: 34 16:11:40 -60.580352 4.981777 BFGS: 35 16:11:40 -61.333285 5.112222 BFGS: 36 16:11:40 -62.082878 5.229967 BFGS: 37 16:11:40 -62.827895 5.334968 BFGS: 38 16:11:40 -63.567478 5.427012 BFGS: 39 16:11:40 -64.301185 5.505876 BFGS: 40 16:11:40 -65.028338 5.570274 BFGS: 41 16:11:40 -65.748128 5.622260 BFGS: 42 16:11:40 -66.460577 5.662162 BFGS: 43 16:11:40 -67.165474 5.690790 BFGS: 44 16:11:40 -67.862279 5.709657 BFGS: 45 16:11:40 -68.550545 5.719454 BFGS: 46 16:11:40 -69.229736 5.721079 BFGS: 47 16:11:40 -69.899649 5.716599 BFGS: 48 16:11:40 -70.559813 5.707015 BFGS: 49 16:11:40 -71.210269 5.694120 BFGS: 50 16:11:40 -71.850889 5.677126 BFGS: 51 16:11:40 -72.481721 5.657074 BFGS: 52 16:11:40 -73.102809 5.634683 BFGS: 53 16:11:40 -73.714303 5.612866 BFGS: 54 16:11:40 -74.316297 5.590630 BFGS: 55 16:11:40 -74.908839 5.570706 BFGS: 56 16:11:40 -75.491905 5.551435 BFGS: 57 16:11:40 -76.065305 5.533980 BFGS: 58 16:11:41 -76.628734 5.514911 BFGS: 59 16:11:41 -77.181798 5.497009 BFGS: 60 16:11:41 -77.724157 5.474651 BFGS: 61 16:11:41 -78.255333 5.454267 BFGS: 62 16:11:41 -78.775013 5.425403 BFGS: 63 16:11:41 -79.282689 5.402778 BFGS: 64 16:11:41 -79.778349 5.364419 BFGS: 65 16:11:41 -80.261386 5.342680 BFGS: 66 16:11:41 -80.732463 5.291948 BFGS: 67 16:11:41 -81.190479 5.275811 BFGS: 68 16:11:41 -81.637322 5.213496 BFGS: 69 16:11:41 -82.070929 5.200475 BFGS: 70 16:11:41 -82.494632 5.138927 BFGS: 71 16:11:41 -82.905579 5.119479 BFGS: 72 16:11:41 -83.308624 5.065525 BFGS: 73 16:11:41 -83.698834 5.043143 BFGS: 74 16:11:41 -84.085202 4.995148 BFGS: 75 16:11:41 -84.459983 4.960292 BFGS: 76 16:11:41 -84.829305 4.929606 BFGS: 77 16:11:41 -85.192434 4.885163 BFGS: 78 16:11:41 -85.550709 4.861954 BFGS: 79 16:11:41 -85.905152 4.788231 BFGS: 80 16:11:41 -86.254039 4.804847 BFGS: 81 16:11:41 -86.600022 4.704798 BFGS: 82 16:11:41 -86.934203 3.944117 BFGS: 83 16:11:41 -87.113104 4.570743 BFGS: 84 16:11:41 -87.206935 4.531798 BFGS: 85 16:11:41 -87.381809 4.418655 BFGS: 86 16:11:41 -87.559732 4.414512 BFGS: 87 16:11:42 -87.736050 4.360063 BFGS: 88 16:11:42 -87.915469 4.363676 BFGS: 89 16:11:42 -88.092811 4.255442 BFGS: 90 16:11:42 -88.273050 4.374230 BFGS: 91 16:11:42 -88.450037 4.208809 BFGS: 92 16:11:42 -88.627255 4.230212 BFGS: 93 16:11:42 -88.804395 4.186426 BFGS: 94 16:11:42 -88.979669 4.187242 BFGS: 95 16:11:42 -89.154227 4.169209 BFGS: 96 16:11:42 -89.325523 4.200829 BFGS: 97 16:11:42 -89.495285 4.587570 BFGS: 98 16:11:42 -89.632987 4.527262 BFGS: 99 16:11:42 -89.761266 4.451671 BFGS: 100 16:11:42 -89.889591 4.542218 BFGS: 101 16:11:42 -90.017530 4.645963 BFGS: 102 16:11:42 -90.144186 4.593054 BFGS: 103 16:11:42 -90.269330 4.642933 BFGS: 104 16:11:42 -90.393954 4.646454 BFGS: 105 16:11:42 -90.518433 4.641919 BFGS: 106 16:11:42 -90.642624 4.640127 BFGS: 107 16:11:42 -90.766945 4.642241 BFGS: 108 16:11:42 -90.891538 4.644768 BFGS: 109 16:11:42 -91.016321 4.647845 BFGS: 110 16:11:42 -91.141204 4.651197 BFGS: 111 16:11:42 -91.266101 4.654775 BFGS: 112 16:11:42 -91.390918 4.658553 BFGS: 113 16:11:42 -91.515467 4.662488 BFGS: 114 16:11:42 -91.640650 4.666951 BFGS: 115 16:11:42 -91.766307 4.672256 BFGS: 116 16:11:42 -91.884916 4.678128 BFGS: 117 16:11:42 -91.994562 4.684343 BFGS: 118 16:11:42 -92.100530 4.691018 BFGS: 119 16:11:42 -92.205883 4.698261 BFGS: 120 16:11:42 -92.310878 4.706100 BFGS: 121 16:11:42 -92.415450 4.714543 BFGS: 122 16:11:43 -92.519553 4.723613 BFGS: 123 16:11:43 -92.623149 4.733347 BFGS: 124 16:11:43 -92.726201 4.743788 BFGS: 125 16:11:43 -92.828778 4.754681 BFGS: 126 16:11:43 -92.929404 4.764875 BFGS: 127 16:11:43 -93.028647 4.774066 BFGS: 128 16:11:43 -93.127054 4.782924 BFGS: 129 16:11:43 -93.225038 4.791914 BFGS: 130 16:11:43 -93.322905 4.801236 BFGS: 131 16:11:43 -93.420877 4.811016 BFGS: 132 16:11:43 -93.519109 4.821337 BFGS: 133 16:11:43 -93.617706 4.832342 BFGS: 134 16:11:43 -93.710689 4.947272 BFGS: 135 16:11:43 -93.804709 4.963054 BFGS: 136 16:11:43 -93.897422 4.470853 BFGS: 137 16:11:43 -93.990350 4.757295 BFGS: 138 16:11:43 -94.081871 4.693337 BFGS: 139 16:11:43 -94.172350 4.638120 BFGS: 140 16:11:43 -94.263228 4.702877 BFGS: 141 16:11:43 -94.354145 4.632955 BFGS: 142 16:11:43 -94.445318 4.642076 BFGS: 143 16:11:43 -94.536759 4.741097 BFGS: 144 16:11:43 -94.628203 4.552357 BFGS: 145 16:11:43 -94.719687 4.665646 BFGS: 146 16:11:43 -94.811248 4.616509 BFGS: 147 16:11:43 -94.902908 4.634567 BFGS: 148 16:11:43 -94.994562 4.626502 BFGS: 149 16:11:43 -95.086124 4.627190 BFGS: 150 16:11:43 -95.177500 4.623676 BFGS: 151 16:11:43 -95.268604 4.621102 BFGS: 152 16:11:43 -95.359348 4.616972 BFGS: 153 16:11:43 -95.449645 4.612407 BFGS: 154 16:11:43 -95.539410 4.606478 BFGS: 155 16:11:43 -95.628555 4.599568 BFGS: 156 16:11:43 -95.716995 4.590802 BFGS: 157 16:11:43 -95.804639 4.588959 BFGS: 158 16:11:44 -95.891398 4.610587 BFGS: 159 16:11:44 -95.977180 4.628693 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, -1.1638482927476237e-35, 0.0], [1.4648128663292079e-34, 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 1.08432439e-33] 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-73e6619d-56a8-4a2d-8e57-05ad12f0fd9c-007-22d39f5c-cbf8-4bbe-8008-f1e53d0f2436/TE_342717226376_002-and-MO_612732924171_002-1715981600/staged_job_files/repository/te/EquilibriumCrystalStructure_A_oP24_61_3c_O__TE_342717226376_002/] - [user=bwaters2] - [host=c024] - [PID=826386] - [date=Fri May 17 16:11:50 2024] - [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-73e6619d-56a8-4a2d-8e57-05ad12f0fd9c-007-22d39f5c-cbf8-4bbe-8008-f1e53d0f2436/TE_342717226376_002-and-MO_612732924171_002-1715981600/staged_job_files/repository/te/EquilibriumCrystalStructure_A_oP24_61_3c_O__TE_342717226376_002/] - [user=bwaters2] - [host=c024] - [PID=826386] - [date=Fri May 17 16:11:50 2024] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group.