element(s): ['Mo', 'Se'] AFLOW prototype label: A9B11_hP40_176_hi_fhi Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5924', '1.2826508', '0.89595633', '0.17883509', '0.49942833', '0.0067030926', '0.63827728', '0.16212912', '0.6444144', '0.060641493', '0.039795359', '0.33351205', '0.07803788'] model name: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.49942833 0.32059324 0.25 ] [0.6444144 0.48228528 0.06064149] [0.33333333 0.66666667 0.39595633] [0.63827728 0.63157419 0.25 ] [0.33351205 0.29371669 0.07803788]] spacegroup = 176 cell = [[9.5924, 0, 0], [-4.7962, 8.3072620832618, 0], [0, 0, 12.3037]] ========================================= Step Time Energy fmax BFGS: 0 17:08:19 -194.159031 2.9739 BFGS: 1 17:08:19 -195.723040 1.8906 BFGS: 2 17:08:19 -196.791645 0.8691 BFGS: 3 17:08:19 -197.174474 0.4442 BFGS: 4 17:08:19 -197.226054 0.4035 BFGS: 5 17:08:19 -197.406593 0.2960 BFGS: 6 17:08:19 -197.441876 0.2951 BFGS: 7 17:08:19 -197.590227 0.4281 BFGS: 8 17:08:19 -197.670389 0.5285 BFGS: 9 17:08:19 -197.705319 0.4423 BFGS: 10 17:08:19 -197.784146 0.4121 BFGS: 11 17:08:19 -197.823628 0.4591 BFGS: 12 17:08:19 -197.872843 0.5088 BFGS: 13 17:08:19 -197.908780 0.5070 BFGS: 14 17:08:19 -197.948261 0.4995 BFGS: 15 17:08:19 -197.988806 0.5138 BFGS: 16 17:08:19 -198.027781 0.5068 BFGS: 17 17:08:19 -198.067729 0.4953 BFGS: 18 17:08:19 -198.108636 0.4833 BFGS: 19 17:08:19 -198.150273 0.4687 BFGS: 20 17:08:19 -198.196152 0.4908 BFGS: 21 17:08:19 -198.247447 0.5412 BFGS: 22 17:08:19 -198.266550 0.6906 BFGS: 23 17:08:19 -198.342906 0.6863 BFGS: 24 17:08:19 -198.402303 0.6632 BFGS: 25 17:08:19 -198.447191 0.7037 BFGS: 26 17:08:19 -198.518504 0.7388 BFGS: 27 17:08:19 -198.584190 0.7341 BFGS: 28 17:08:19 -198.660068 0.6995 BFGS: 29 17:08:19 -198.756922 0.6195 BFGS: 30 17:08:19 -198.866799 0.4677 BFGS: 31 17:08:19 -198.942284 0.3200 BFGS: 32 17:08:19 -198.993867 0.3486 BFGS: 33 17:08:19 -199.036009 0.2973 BFGS: 34 17:08:19 -199.097259 0.3171 BFGS: 35 17:08:19 -199.134108 0.3559 BFGS: 36 17:08:19 -199.163138 0.3451 BFGS: 37 17:08:19 -199.182236 0.3024 BFGS: 38 17:08:19 -199.199155 0.2477 BFGS: 39 17:08:19 -199.215523 0.1944 BFGS: 40 17:08:19 -199.229519 0.1583 BFGS: 41 17:08:19 -199.245086 0.1634 BFGS: 42 17:08:19 -199.265589 0.2130 BFGS: 43 17:08:19 -199.282694 0.2342 BFGS: 44 17:08:19 -199.291583 0.2129 BFGS: 45 17:08:19 -199.296242 0.1834 BFGS: 46 17:08:19 -199.303097 0.1389 BFGS: 47 17:08:19 -199.312729 0.1158 BFGS: 48 17:08:19 -199.324066 0.1235 BFGS: 49 17:08:19 -199.332853 0.1261 BFGS: 50 17:08:19 -199.339336 0.1190 BFGS: 51 17:08:19 -199.346296 0.1207 BFGS: 52 17:08:19 -199.354194 0.1308 BFGS: 53 17:08:19 -199.362111 0.1293 BFGS: 54 17:08:19 -199.369248 0.1227 BFGS: 55 17:08:19 -199.373201 0.1384 BFGS: 56 17:08:19 -199.374376 0.1360 BFGS: 57 17:08:19 -199.375749 0.1311 BFGS: 58 17:08:19 -199.377206 0.1259 BFGS: 59 17:08:19 -199.380756 0.1135 BFGS: 60 17:08:19 -199.386995 0.0909 BFGS: 61 17:08:19 -199.392430 0.0901 BFGS: 62 17:08:19 -199.397153 0.0832 BFGS: 63 17:08:19 -199.400588 0.0520 BFGS: 64 17:08:19 -199.401526 0.0230 BFGS: 65 17:08:19 -199.401856 0.0092 BFGS: 66 17:08:19 -199.401932 0.0022 BFGS: 67 17:08:19 -199.401943 0.0011 BFGS: 68 17:08:19 -199.401944 0.0004 BFGS: 69 17:08:20 -199.401945 0.0001 BFGS: 70 17:08:20 -199.401945 0.0000 BFGS: 71 17:08:20 -199.401945 0.0000 BFGS: 72 17:08:20 -199.401945 0.0000 BFGS: 73 17:08:20 -199.401945 0.0000 BFGS: 74 17:08:20 -199.401945 0.0000 BFGS: 75 17:08:20 -199.401945 0.0000 BFGS: 76 17:08:20 -199.401945 0.0000 Minimization converged after 76 steps. Maximum force component: 4.718905540629369e-09 eV/Angstrom Maximum stress component: 1.0650405460860793e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.44621321 0.26133721 0.25 ] [0.73866279 0.184876 0.25 ] [0.815124 0.55378679 0.25 ] [0.55378679 0.73866279 0.75 ] [0.26133721 0.815124 0.75 ] [0.184876 0.44621321 0.75 ] [0.6336918 0.48959235 0.06092598] [0.51040765 0.14409944 0.06092598] [0.85590056 0.3663082 0.06092598] [0.3663082 0.51040765 0.56092598] [0.48959235 0.85590056 0.56092598] [0.14409944 0.6336918 0.56092598] [0.3663082 0.51040765 0.93907402] [0.48959235 0.85590056 0.93907402] [0.14409944 0.6336918 0.93907402] [0.6336918 0.48959235 0.43907402] [0.51040765 0.14409944 0.43907402] [0.85590056 0.3663082 0.43907402] [0.33333333 0.66666667 0.39647192] [0.66666667 0.33333333 0.89647192] [0.66666667 0.33333333 0.60352808] [0.33333333 0.66666667 0.10352808] [0.54528881 0.55680223 0.25 ] [0.44319777 0.98848658 0.25 ] [0.01151342 0.45471119 0.25 ] [0.45471119 0.44319777 0.75 ] [0.55680223 0.01151342 0.75 ] [0.98848658 0.54528881 0.75 ] [0.33821762 0.28160108 0.05935782] [0.71839892 0.05661655 0.05935782] [0.94338345 0.66178238 0.05935782] [0.66178238 0.71839892 0.55935782] [0.28160108 0.94338345 0.55935782] [0.05661655 0.33821762 0.55935782] [0.66178238 0.71839892 0.94064218] [0.28160108 0.94338345 0.94064218] [0.05661655 0.33821762 0.94064218] [0.33821762 0.28160108 0.44064218] [0.71839892 0.05661655 0.44064218] [0.94338345 0.66178238 0.44064218]] cellpar = Cell([[9.67390372412483, -7.759301998207197e-14, 1.5111542563595825e-36], [-4.836951862062344, 8.377846378857035, -2.5693684470658032e-36], [-4.044550296504889e-37, 2.733688797236954e-35, 12.19505258858699]]) forces = [[ 8.19761175e-10 4.20495709e-10 8.01683352e-31] [-7.74040554e-10 4.99686148e-10 1.20252503e-30] [-4.57206212e-11 -9.20181858e-10 2.00420838e-30] [-8.19761175e-10 -4.20495709e-10 8.01683352e-31] [ 7.74040554e-10 -4.99686148e-10 8.01683352e-31] [ 4.57206212e-11 9.20181858e-10 -1.92076019e-46] [-1.03630747e-09 -1.42189395e-09 -1.83768280e-10] [ 1.74955002e-09 -1.86521622e-10 -1.83768280e-10] [-7.13242547e-10 1.60841557e-09 -1.83768280e-10] [ 1.03630747e-09 1.42189395e-09 -1.83768280e-10] [-1.74955002e-09 1.86521622e-10 -1.83768280e-10] [ 7.13242547e-10 -1.60841557e-09 -1.83768280e-10] [ 1.03630747e-09 1.42189395e-09 1.83768280e-10] [-1.74955002e-09 1.86521622e-10 1.83768280e-10] [ 7.13242547e-10 -1.60841557e-09 1.83768280e-10] [-1.03630747e-09 -1.42189395e-09 1.83768280e-10] [ 1.74955002e-09 -1.86521622e-10 1.83768280e-10] [-7.13242547e-10 1.60841557e-09 1.83768280e-10] [ 1.58986759e-30 1.65223887e-30 4.71890554e-09] [-3.17973519e-31 -1.10149258e-30 4.71890554e-09] [ 3.02074843e-30 2.75373145e-31 -4.71890554e-09] [ 7.94933797e-31 8.26119435e-31 -4.71890554e-09] [-2.89250842e-10 -1.58747525e-09 4.00841676e-31] [ 1.51941932e-09 5.43239049e-10 1.19737062e-46] [-1.23016848e-09 1.04423620e-09 4.00841676e-31] [ 2.89250842e-10 1.58747525e-09 6.51367724e-31] [-1.51941932e-09 -5.43239049e-10 3.50736467e-31] [ 1.23016848e-09 -1.04423620e-09 -1.00210419e-31] [ 4.69346958e-10 -3.97008781e-10 5.61180538e-10] [ 1.09146211e-10 6.04970780e-10 5.61180538e-10] [-5.78493169e-10 -2.07961999e-10 5.61180538e-10] [-4.69346958e-10 3.97008781e-10 5.61180538e-10] [-1.09146211e-10 -6.04970780e-10 5.61180538e-10] [ 5.78493169e-10 2.07961999e-10 5.61180538e-10] [-4.69346958e-10 3.97008781e-10 -5.61180538e-10] [-1.09146211e-10 -6.04970780e-10 -5.61180538e-10] [ 5.78493169e-10 2.07961999e-10 -5.61180538e-10] [ 4.69346958e-10 -3.97008781e-10 -5.61180538e-10] [ 1.09146211e-10 6.04970780e-10 -5.61180538e-10] [-5.78493169e-10 -2.07961999e-10 -5.61180538e-10]] stress = [ 1.06504055e-10 1.06504055e-10 6.41016550e-11 5.14746147e-33 4.45783240e-33 -6.13516693e-26] energy per atom = -4.985048615186516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0