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 11:30:39 -194.159031 2.973943 BFGS: 1 11:30:39 -195.723040 1.890647 BFGS: 2 11:30:39 -196.791645 0.869117 BFGS: 3 11:30:39 -197.174474 0.444219 BFGS: 4 11:30:39 -197.226054 0.403549 BFGS: 5 11:30:39 -197.406593 0.296036 BFGS: 6 11:30:39 -197.441876 0.295094 BFGS: 7 11:30:39 -197.590227 0.428130 BFGS: 8 11:30:39 -197.670389 0.528460 BFGS: 9 11:30:39 -197.705319 0.442329 BFGS: 10 11:30:39 -197.784146 0.412148 BFGS: 11 11:30:39 -197.823628 0.459071 BFGS: 12 11:30:39 -197.872843 0.508787 BFGS: 13 11:30:39 -197.908780 0.506983 BFGS: 14 11:30:39 -197.948261 0.499534 BFGS: 15 11:30:39 -197.988806 0.513790 BFGS: 16 11:30:39 -198.027781 0.506802 BFGS: 17 11:30:39 -198.067729 0.495304 BFGS: 18 11:30:39 -198.108636 0.483324 BFGS: 19 11:30:39 -198.150273 0.468662 BFGS: 20 11:30:39 -198.196152 0.490840 BFGS: 21 11:30:39 -198.247447 0.541239 BFGS: 22 11:30:39 -198.266550 0.690601 BFGS: 23 11:30:39 -198.342906 0.686293 BFGS: 24 11:30:39 -198.402303 0.663238 BFGS: 25 11:30:39 -198.447191 0.703689 BFGS: 26 11:30:39 -198.518504 0.738807 BFGS: 27 11:30:39 -198.584190 0.734149 BFGS: 28 11:30:39 -198.660068 0.699523 BFGS: 29 11:30:39 -198.756922 0.619494 BFGS: 30 11:30:39 -198.866799 0.467660 BFGS: 31 11:30:39 -198.942284 0.320016 BFGS: 32 11:30:39 -198.993867 0.348622 BFGS: 33 11:30:39 -199.036009 0.297311 BFGS: 34 11:30:39 -199.097259 0.317100 BFGS: 35 11:30:39 -199.134108 0.355917 BFGS: 36 11:30:39 -199.163138 0.345066 BFGS: 37 11:30:39 -199.182236 0.302371 BFGS: 38 11:30:40 -199.199155 0.247689 BFGS: 39 11:30:40 -199.215523 0.194430 BFGS: 40 11:30:40 -199.229519 0.158287 BFGS: 41 11:30:40 -199.245086 0.163367 BFGS: 42 11:30:40 -199.265589 0.213005 BFGS: 43 11:30:40 -199.282694 0.234223 BFGS: 44 11:30:40 -199.291583 0.212949 BFGS: 45 11:30:40 -199.296242 0.183415 BFGS: 46 11:30:40 -199.303097 0.138909 BFGS: 47 11:30:40 -199.312729 0.115782 BFGS: 48 11:30:40 -199.324066 0.123453 BFGS: 49 11:30:40 -199.332853 0.126080 BFGS: 50 11:30:40 -199.339336 0.119015 BFGS: 51 11:30:40 -199.346296 0.120748 BFGS: 52 11:30:40 -199.354194 0.130767 BFGS: 53 11:30:40 -199.362111 0.129257 BFGS: 54 11:30:40 -199.369248 0.122729 BFGS: 55 11:30:40 -199.373201 0.138429 BFGS: 56 11:30:40 -199.374376 0.136023 BFGS: 57 11:30:40 -199.375749 0.131108 BFGS: 58 11:30:40 -199.377206 0.125874 BFGS: 59 11:30:40 -199.380756 0.113516 BFGS: 60 11:30:40 -199.386995 0.090889 BFGS: 61 11:30:40 -199.392430 0.090146 BFGS: 62 11:30:40 -199.397153 0.083209 BFGS: 63 11:30:40 -199.400588 0.051954 BFGS: 64 11:30:40 -199.401526 0.022956 BFGS: 65 11:30:40 -199.401856 0.009214 BFGS: 66 11:30:40 -199.401932 0.002233 BFGS: 67 11:30:40 -199.401943 0.001115 BFGS: 68 11:30:40 -199.401944 0.000359 BFGS: 69 11:30:40 -199.401945 0.000108 BFGS: 70 11:30:40 -199.401945 0.000029 BFGS: 71 11:30:40 -199.401945 0.000004 BFGS: 72 11:30:40 -199.401945 0.000001 BFGS: 73 11:30:40 -199.401945 0.000000 BFGS: 74 11:30:40 -199.401945 0.000000 BFGS: 75 11:30:40 -199.401945 0.000000 BFGS: 76 11:30:40 -199.401945 0.000000 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