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 17:42:15 -241.195603 1.2207 BFGS: 1 17:42:16 -241.260410 1.1876 BFGS: 2 17:42:16 -241.429556 1.0918 BFGS: 3 17:42:16 -241.577137 0.9943 BFGS: 4 17:42:16 -241.705147 0.8952 BFGS: 5 17:42:16 -241.815279 0.7948 BFGS: 6 17:42:16 -241.908982 0.6933 BFGS: 7 17:42:16 -241.987522 0.5906 BFGS: 8 17:42:16 -242.052018 0.4870 BFGS: 9 17:42:16 -242.103497 0.3828 BFGS: 10 17:42:16 -242.142949 0.2781 BFGS: 11 17:42:16 -242.171426 0.1875 BFGS: 12 17:42:16 -242.190287 0.1651 BFGS: 13 17:42:16 -242.200477 0.1620 BFGS: 14 17:42:16 -242.207936 0.1774 BFGS: 15 17:42:16 -242.213768 0.1527 BFGS: 16 17:42:17 -242.215189 0.1240 BFGS: 17 17:42:17 -242.215908 0.1057 BFGS: 18 17:42:17 -242.217087 0.0839 BFGS: 19 17:42:17 -242.219081 0.0765 BFGS: 20 17:42:17 -242.221341 0.0608 BFGS: 21 17:42:17 -242.222970 0.0506 BFGS: 22 17:42:17 -242.223966 0.0600 BFGS: 23 17:42:17 -242.224888 0.0642 BFGS: 24 17:42:17 -242.225908 0.0561 BFGS: 25 17:42:17 -242.226640 0.0356 BFGS: 26 17:42:17 -242.226960 0.0255 BFGS: 27 17:42:17 -242.227126 0.0229 BFGS: 28 17:42:17 -242.227324 0.0176 BFGS: 29 17:42:17 -242.227553 0.0132 BFGS: 30 17:42:17 -242.227712 0.0157 BFGS: 31 17:42:17 -242.227778 0.0124 BFGS: 32 17:42:17 -242.227806 0.0072 BFGS: 33 17:42:17 -242.227822 0.0028 BFGS: 34 17:42:17 -242.227829 0.0024 BFGS: 35 17:42:17 -242.227831 0.0021 BFGS: 36 17:42:17 -242.227833 0.0017 BFGS: 37 17:42:17 -242.227835 0.0013 BFGS: 38 17:42:17 -242.227837 0.0012 BFGS: 39 17:42:17 -242.227838 0.0009 BFGS: 40 17:42:17 -242.227838 0.0008 BFGS: 41 17:42:17 -242.227838 0.0007 BFGS: 42 17:42:17 -242.227838 0.0004 BFGS: 43 17:42:17 -242.227838 0.0004 BFGS: 44 17:42:17 -242.227838 0.0003 BFGS: 45 17:42:17 -242.227838 0.0002 BFGS: 46 17:42:17 -242.227838 0.0001 BFGS: 47 17:42:17 -242.227838 0.0001 BFGS: 48 17:42:17 -242.227838 0.0001 BFGS: 49 17:42:17 -242.227838 0.0001 BFGS: 50 17:42:17 -242.227838 0.0000 BFGS: 51 17:42:17 -242.227838 0.0000 BFGS: 52 17:42:17 -242.227838 0.0000 BFGS: 53 17:42:17 -242.227838 0.0000 BFGS: 54 17:42:17 -242.227838 0.0000 BFGS: 55 17:42:17 -242.227838 0.0000 BFGS: 56 17:42:17 -242.227838 0.0000 BFGS: 57 17:42:17 -242.227838 0.0000 BFGS: 58 17:42:17 -242.227838 0.0000 BFGS: 59 17:42:17 -242.227838 0.0000 BFGS: 60 17:42:17 -242.227838 0.0000 BFGS: 61 17:42:17 -242.227838 0.0000 BFGS: 62 17:42:18 -242.227838 0.0000 BFGS: 63 17:42:18 -242.227838 0.0000 BFGS: 64 17:42:18 -242.227838 0.0000 BFGS: 65 17:42:18 -242.227838 0.0000 BFGS: 66 17:42:18 -242.227838 0.0000 BFGS: 67 17:42:18 -242.227838 0.0000 BFGS: 68 17:42:18 -242.227838 0.0000 BFGS: 69 17:42:18 -242.227838 0.0000 BFGS: 70 17:42:18 -242.227838 0.0000 BFGS: 71 17:42:18 -242.227838 0.0000 BFGS: 72 17:42:18 -242.227838 0.0000 BFGS: 73 17:42:18 -242.227838 0.0000 BFGS: 74 17:42:18 -242.227838 0.0000 BFGS: 75 17:42:18 -242.227838 0.0000 BFGS: 76 17:42:18 -242.227838 0.0000 BFGS: 77 17:42:18 -242.227838 0.0000 BFGS: 78 17:42:18 -242.227838 0.0000 BFGS: 79 17:42:18 -242.227838 0.0000 BFGS: 80 17:42:18 -242.227838 0.0000 BFGS: 81 17:42:18 -242.227838 0.0000 BFGS: 82 17:42:18 -242.227838 0.0000 BFGS: 83 17:42:18 -242.227838 0.0000 BFGS: 84 17:42:18 -242.227838 0.0000 BFGS: 85 17:42:18 -242.227838 0.0000 BFGS: 86 17:42:18 -242.227838 0.0000 BFGS: 87 17:42:18 -242.227838 0.0000 BFGS: 88 17:42:18 -242.227838 0.0000 BFGS: 89 17:42:18 -242.227838 0.0000 BFGS: 90 17:42:18 -242.227838 0.0000 BFGS: 91 17:42:18 -242.227838 0.0000 BFGS: 92 17:42:18 -242.227838 0.0000 BFGS: 93 17:42:18 -242.227838 0.0000 BFGS: 94 17:42:18 -242.227838 0.0000 BFGS: 95 17:42:18 -242.227838 0.0000 BFGS: 96 17:42:18 -242.227838 0.0000 BFGS: 97 17:42:18 -242.227838 0.0000 BFGS: 98 17:42:18 -242.227838 0.0000 BFGS: 99 17:42:18 -242.227838 0.0000 BFGS: 100 17:42:18 -242.227838 0.0000 BFGS: 101 17:42:18 -242.227838 0.0000 BFGS: 102 17:42:18 -242.227838 0.0000 BFGS: 103 17:42:18 -242.227838 0.0000 BFGS: 104 17:42:18 -242.227838 0.0000 BFGS: 105 17:42:18 -242.227838 0.0000 BFGS: 106 17:42:18 -242.227838 0.0000 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.