element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 09:53:41 -241.195603 1.220708 BFGS: 1 09:53:42 -241.260410 1.187642 BFGS: 2 09:53:42 -241.429556 1.091792 BFGS: 3 09:53:42 -241.577137 0.994266 BFGS: 4 09:53:42 -241.705147 0.895234 BFGS: 5 09:53:42 -241.815279 0.794848 BFGS: 6 09:53:42 -241.908982 0.693254 BFGS: 7 09:53:42 -241.987522 0.590594 BFGS: 8 09:53:42 -242.052018 0.487029 BFGS: 9 09:53:42 -242.103497 0.382757 BFGS: 10 09:53:42 -242.142949 0.278062 BFGS: 11 09:53:42 -242.171426 0.187545 BFGS: 12 09:53:42 -242.190287 0.165099 BFGS: 13 09:53:42 -242.200477 0.161959 BFGS: 14 09:53:42 -242.207936 0.177417 BFGS: 15 09:53:42 -242.213768 0.152726 BFGS: 16 09:53:42 -242.215189 0.124002 BFGS: 17 09:53:42 -242.215908 0.105662 BFGS: 18 09:53:42 -242.217087 0.083879 BFGS: 19 09:53:42 -242.219081 0.076496 BFGS: 20 09:53:42 -242.221341 0.060784 BFGS: 21 09:53:42 -242.222970 0.050649 BFGS: 22 09:53:42 -242.223966 0.060034 BFGS: 23 09:53:42 -242.224888 0.064163 BFGS: 24 09:53:42 -242.225908 0.056056 BFGS: 25 09:53:42 -242.226640 0.035559 BFGS: 26 09:53:42 -242.226960 0.025540 BFGS: 27 09:53:42 -242.227126 0.022931 BFGS: 28 09:53:42 -242.227324 0.017611 BFGS: 29 09:53:42 -242.227553 0.013206 BFGS: 30 09:53:42 -242.227712 0.015721 BFGS: 31 09:53:42 -242.227778 0.012402 BFGS: 32 09:53:42 -242.227806 0.007245 BFGS: 33 09:53:42 -242.227822 0.002832 BFGS: 34 09:53:42 -242.227829 0.002387 BFGS: 35 09:53:42 -242.227831 0.002082 BFGS: 36 09:53:42 -242.227833 0.001662 BFGS: 37 09:53:42 -242.227835 0.001284 BFGS: 38 09:53:43 -242.227837 0.001169 BFGS: 39 09:53:43 -242.227838 0.000891 BFGS: 40 09:53:43 -242.227838 0.000847 BFGS: 41 09:53:43 -242.227838 0.000663 BFGS: 42 09:53:43 -242.227838 0.000443 BFGS: 43 09:53:43 -242.227838 0.000404 BFGS: 44 09:53:43 -242.227838 0.000262 BFGS: 45 09:53:43 -242.227838 0.000164 BFGS: 46 09:53:43 -242.227838 0.000128 BFGS: 47 09:53:43 -242.227838 0.000119 BFGS: 48 09:53:43 -242.227838 0.000102 BFGS: 49 09:53:43 -242.227838 0.000065 BFGS: 50 09:53:43 -242.227838 0.000032 BFGS: 51 09:53:44 -242.227838 0.000039 BFGS: 52 09:53:44 -242.227838 0.000039 BFGS: 53 09:53:44 -242.227838 0.000031 BFGS: 54 09:53:44 -242.227838 0.000019 BFGS: 55 09:53:44 -242.227838 0.000011 BFGS: 56 09:53:44 -242.227838 0.000011 BFGS: 57 09:53:44 -242.227838 0.000010 BFGS: 58 09:53:44 -242.227838 0.000007 BFGS: 59 09:53:44 -242.227838 0.000004 BFGS: 60 09:53:44 -242.227838 0.000002 BFGS: 61 09:53:44 -242.227838 0.000001 BFGS: 62 09:53:44 -242.227838 0.000001 BFGS: 63 09:53:44 -242.227838 0.000001 BFGS: 64 09:53:44 -242.227838 0.000001 BFGS: 65 09:53:44 -242.227838 0.000001 BFGS: 66 09:53:45 -242.227838 0.000001 BFGS: 67 09:53:45 -242.227838 0.000001 BFGS: 68 09:53:45 -242.227838 0.000001 BFGS: 69 09:53:45 -242.227838 0.000000 BFGS: 70 09:53:45 -242.227838 0.000000 BFGS: 71 09:53:45 -242.227838 0.000000 BFGS: 72 09:53:45 -242.227838 0.000000 BFGS: 73 09:53:46 -242.227838 0.000000 BFGS: 74 09:53:46 -242.227838 0.000000 BFGS: 75 09:53:46 -242.227838 0.000000 BFGS: 76 09:53:46 -242.227838 0.000000 BFGS: 77 09:53:46 -242.227838 0.000000 BFGS: 78 09:53:46 -242.227838 0.000000 BFGS: 79 09:53:47 -242.227838 0.000000 BFGS: 80 09:53:47 -242.227838 0.000000 BFGS: 81 09:53:47 -242.227838 0.000000 BFGS: 82 09:53:47 -242.227838 0.000000 BFGS: 83 09:53:47 -242.227838 0.000000 BFGS: 84 09:53:47 -242.227838 0.000000 BFGS: 85 09:53:47 -242.227838 0.000000 BFGS: 86 09:53:48 -242.227838 0.000000 BFGS: 87 09:53:48 -242.227838 0.000000 BFGS: 88 09:53:48 -242.227838 0.000000 BFGS: 89 09:53:48 -242.227838 0.000000 BFGS: 90 09:53:49 -242.227838 0.000000 BFGS: 91 09:53:49 -242.227838 0.000000 BFGS: 92 09:53:49 -242.227838 0.000000 BFGS: 93 09:53:50 -242.227838 0.000000 BFGS: 94 09:53:50 -242.227838 0.000000 BFGS: 95 09:53:50 -242.227838 0.000000 BFGS: 96 09:53:50 -242.227838 0.000000 BFGS: 97 09:53:50 -242.227838 0.000000 BFGS: 98 09:53:50 -242.227838 0.000000 BFGS: 99 09:53:50 -242.227838 0.000000 BFGS: 100 09:53:51 -242.227838 0.000000 BFGS: 101 09:53:51 -242.227838 0.000000 BFGS: 102 09:53:51 -242.227838 0.000000 BFGS: 103 09:53:51 -242.227838 0.000000 BFGS: 104 09:53:51 -242.227838 0.000000 BFGS: 105 09:53:51 -242.227838 0.000000 BFGS: 106 09:53:52 -242.227838 0.000000 Minimization converged after 106 steps. Maximum force component: 8.749447768293533e-09 eV/Angstrom Maximum stress component: 9.484946925757912e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[4.43611449e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [8.17568484e-01 3.17568484e-01 4.94251742e-04] [1.82431516e-01 6.82431516e-01 4.94251742e-04] [3.17568484e-01 1.82431516e-01 9.99505748e-01] [6.82431516e-01 8.17568484e-01 9.99505748e-01] [6.03922924e-01 1.03922924e-01 7.50000000e-01] [3.96077076e-01 8.96077076e-01 7.50000000e-01] [1.03922924e-01 3.96077076e-01 2.50000000e-01] [8.96077076e-01 6.03922924e-01 2.50000000e-01] [1.82431516e-01 6.82431516e-01 4.99505749e-01] [8.17568484e-01 3.17568484e-01 4.99505749e-01] [6.82431516e-01 8.17568484e-01 5.00494251e-01] [3.17568484e-01 1.82431516e-01 5.00494251e-01] [3.49348410e-02 1.29352019e-01 2.50000000e-01] [9.65065159e-01 8.70647981e-01 2.50000000e-01] [1.29352019e-01 9.65065159e-01 7.50000000e-01] [8.70647981e-01 3.49348410e-02 7.50000000e-01] [4.65065159e-01 6.29352019e-01 7.50000000e-01] [5.34934841e-01 3.70647981e-01 7.50000000e-01] [3.70647981e-01 4.65065159e-01 2.50000000e-01] [6.29352019e-01 5.34934841e-01 2.50000000e-01] [7.61624634e-01 6.60895016e-02 2.50000000e-01] [2.38375366e-01 9.33910498e-01 2.50000000e-01] [6.60895016e-02 2.38375366e-01 7.50000000e-01] [9.33910498e-01 7.61624634e-01 7.50000000e-01] [7.38375366e-01 5.66089502e-01 7.50000000e-01] [2.61624634e-01 4.33910498e-01 7.50000000e-01] [4.33910498e-01 7.38375366e-01 2.50000000e-01] [5.66089502e-01 2.61624634e-01 2.50000000e-01]] cellpar = Cell([[10.124757410672354, 2.049295443509584e-36, 3.478145863437268e-39], [7.320905808758398e-37, 10.124757410672316, 9.607051638260201e-20], [1.0108602491675492e-37, 4.9701763089980206e-20, 5.330896443261183]]) forces = [[-4.99189081e-31 8.10395969e-29 8.70550567e-09] [-7.48783622e-31 -8.11643942e-29 -8.70550567e-09] [ 1.34008147e-09 1.34008147e-09 -7.61120932e-09] [-1.34008147e-09 -1.34008147e-09 -7.61120932e-09] [ 1.34008147e-09 -1.34008147e-09 7.61120932e-09] [-1.34008147e-09 1.34008147e-09 7.61120932e-09] [ 7.70221557e-10 7.70221557e-10 -3.10017267e-09] [-7.70221557e-10 -7.70221557e-10 -3.10017267e-09] [ 7.70221557e-10 -7.70221557e-10 3.10017267e-09] [-7.70221557e-10 7.70221557e-10 3.10017267e-09] [-2.09564124e-09 -2.09564124e-09 -8.74944777e-09] [ 2.09564124e-09 2.09564124e-09 -8.74944777e-09] [-2.09564124e-09 2.09564124e-09 8.74944777e-09] [ 2.09564124e-09 -2.09564124e-09 8.74944777e-09] [-2.06505083e-09 -1.89353996e-09 1.23941647e-09] [ 2.06505083e-09 1.89353996e-09 1.23941647e-09] [-1.89353996e-09 2.06505083e-09 -1.23941647e-09] [ 1.89353996e-09 -2.06505083e-09 -1.23941647e-09] [ 2.06505083e-09 -1.89353996e-09 -1.23941647e-09] [-2.06505083e-09 1.89353996e-09 -1.23941647e-09] [ 1.89353996e-09 2.06505083e-09 1.23941647e-09] [-1.89353996e-09 -2.06505083e-09 1.23941647e-09] [-3.63426064e-09 -7.68608310e-10 2.33869669e-09] [ 3.63426064e-09 7.68608310e-10 2.33869669e-09] [-7.68608310e-10 3.63426064e-09 -2.33869669e-09] [ 7.68608310e-10 -3.63426064e-09 -2.33869669e-09] [ 3.63426064e-09 -7.68608310e-10 -2.33869669e-09] [-3.63426064e-09 7.68608310e-10 -2.33869669e-09] [ 7.68608310e-10 3.63426064e-09 2.33869669e-09] [-7.68608310e-10 -3.63426064e-09 2.33869669e-09]] stress = [ 9.48494693e-11 9.48494693e-11 7.11446032e-11 3.94742315e-28 -1.14184089e-34 3.96155640e-52] energy per atom = -8.074261276326913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP30_113_c3e2f, while relaxed is A_tP30_136_af2ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.