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 16:02:34 -194.159031 2.973943 BFGS: 1 16:02:34 -195.723040 1.890647 BFGS: 2 16:02:34 -196.791645 0.869117 BFGS: 3 16:02:34 -197.174474 0.444219 BFGS: 4 16:02:35 -197.226054 0.403549 BFGS: 5 16:02:35 -197.406593 0.296036 BFGS: 6 16:02:35 -197.441876 0.295094 BFGS: 7 16:02:35 -197.590227 0.428130 BFGS: 8 16:02:35 -197.670389 0.528460 BFGS: 9 16:02:35 -197.705319 0.442329 BFGS: 10 16:02:35 -197.784146 0.412148 BFGS: 11 16:02:35 -197.823628 0.459071 BFGS: 12 16:02:35 -197.872843 0.508787 BFGS: 13 16:02:35 -197.908780 0.506983 BFGS: 14 16:02:35 -197.948261 0.499534 BFGS: 15 16:02:35 -197.988806 0.513790 BFGS: 16 16:02:35 -198.027781 0.506802 BFGS: 17 16:02:35 -198.067729 0.495304 BFGS: 18 16:02:35 -198.108636 0.483324 BFGS: 19 16:02:36 -198.150273 0.468662 BFGS: 20 16:02:36 -198.196152 0.490840 BFGS: 21 16:02:36 -198.247447 0.541239 BFGS: 22 16:02:36 -198.266550 0.690601 BFGS: 23 16:02:36 -198.342906 0.686293 BFGS: 24 16:02:36 -198.402303 0.663238 BFGS: 25 16:02:36 -198.447191 0.703689 BFGS: 26 16:02:36 -198.518504 0.738807 BFGS: 27 16:02:36 -198.584190 0.734149 BFGS: 28 16:02:36 -198.660068 0.699523 BFGS: 29 16:02:36 -198.756922 0.619494 BFGS: 30 16:02:36 -198.866799 0.467660 BFGS: 31 16:02:36 -198.942284 0.320016 BFGS: 32 16:02:36 -198.993867 0.348622 BFGS: 33 16:02:36 -199.036009 0.297311 BFGS: 34 16:02:36 -199.097259 0.317100 BFGS: 35 16:02:37 -199.134108 0.355917 BFGS: 36 16:02:37 -199.163138 0.345066 BFGS: 37 16:02:37 -199.182236 0.302371 BFGS: 38 16:02:37 -199.199155 0.247689 BFGS: 39 16:02:37 -199.215523 0.194430 BFGS: 40 16:02:37 -199.229519 0.158287 BFGS: 41 16:02:37 -199.245086 0.163367 BFGS: 42 16:02:37 -199.265589 0.213005 BFGS: 43 16:02:37 -199.282694 0.234223 BFGS: 44 16:02:37 -199.291583 0.212949 BFGS: 45 16:02:37 -199.296242 0.183415 BFGS: 46 16:02:37 -199.303097 0.138909 BFGS: 47 16:02:37 -199.312729 0.115782 BFGS: 48 16:02:37 -199.324066 0.123453 BFGS: 49 16:02:37 -199.332853 0.126080 BFGS: 50 16:02:37 -199.339336 0.119015 BFGS: 51 16:02:37 -199.346296 0.120748 BFGS: 52 16:02:37 -199.354194 0.130767 BFGS: 53 16:02:37 -199.362111 0.129257 BFGS: 54 16:02:38 -199.369248 0.122729 BFGS: 55 16:02:38 -199.373201 0.138429 BFGS: 56 16:02:38 -199.374376 0.136023 BFGS: 57 16:02:38 -199.375749 0.131108 BFGS: 58 16:02:38 -199.377206 0.125874 BFGS: 59 16:02:38 -199.380756 0.113516 BFGS: 60 16:02:38 -199.386995 0.090889 BFGS: 61 16:02:38 -199.392430 0.090146 BFGS: 62 16:02:38 -199.397153 0.083209 BFGS: 63 16:02:38 -199.400588 0.051954 BFGS: 64 16:02:38 -199.401526 0.022956 BFGS: 65 16:02:38 -199.401856 0.009214 BFGS: 66 16:02:38 -199.401932 0.002233 BFGS: 67 16:02:38 -199.401943 0.001115 BFGS: 68 16:02:38 -199.401944 0.000359 BFGS: 69 16:02:38 -199.401945 0.000108 BFGS: 70 16:02:38 -199.401945 0.000029 BFGS: 71 16:02:39 -199.401945 0.000004 BFGS: 72 16:02:39 -199.401945 0.000001 BFGS: 73 16:02:39 -199.401945 0.000000 BFGS: 74 16:02:39 -199.401945 0.000000 BFGS: 75 16:02:39 -199.401945 0.000000 BFGS: 76 16:02:39 -199.401945 0.000000 Minimization converged after 76 steps. Maximum force component: 4.718919317803216e-09 eV/Angstrom Maximum stress component: 1.0650438275008167e-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([[9.673903724124832, -7.243158395717113e-14, 7.140555052939063e-36], [-4.836951862062356, 8.377846378857035, 5.8383504674361704e-36], [2.8928285185508565e-35, 7.396089366651446e-35, 12.195052588586986]]) forces = [[ 8.19761510e-10 4.20494641e-10 1.07731774e-45] [-7.74039797e-10 4.99686972e-10 -1.01717629e-47] [-4.57217136e-11 -9.20181614e-10 -1.06714598e-45] [-8.19761510e-10 -4.20494641e-10 -1.07731774e-45] [ 7.74039797e-10 -4.99686972e-10 1.01717629e-47] [ 4.57217136e-11 9.20181614e-10 1.06714598e-45] [-1.03631637e-09 -1.42189393e-09 -1.83763958e-10] [ 1.74955445e-09 -1.86529343e-10 -1.83763958e-10] [-7.13238075e-10 1.60842327e-09 -1.83763958e-10] [ 1.03631637e-09 1.42189393e-09 -1.83763958e-10] [-1.74955445e-09 1.86529343e-10 -1.83763958e-10] [ 7.13238075e-10 -1.60842327e-09 -1.83763958e-10] [ 1.03631637e-09 1.42189393e-09 1.83763958e-10] [-1.74955445e-09 1.86529343e-10 1.83763958e-10] [ 7.13238075e-10 -1.60842327e-09 1.83763958e-10] [-1.03631637e-09 -1.42189393e-09 1.83763958e-10] [ 1.74955445e-09 -1.86529343e-10 1.83763958e-10] [-7.13238075e-10 1.60842327e-09 1.83763958e-10] [ 3.41821533e-30 -2.61604488e-30 4.71891932e-09] [-3.81568222e-30 2.20298516e-30 4.71891932e-09] [-2.54378815e-30 -9.57328465e-45 -4.71891932e-09] [ 2.86176167e-30 -2.20298516e-30 -4.71891932e-09] [-2.89251687e-10 -1.58746515e-09 8.01683352e-31] [ 1.51941099e-09 5.43233266e-10 1.73158683e-45] [-1.23015930e-09 1.04423188e-09 2.64698655e-46] [ 2.89251687e-10 1.58746515e-09 1.99628549e-45] [-1.51941099e-09 -5.43233266e-10 -1.73158683e-45] [ 1.23015930e-09 -1.04423188e-09 -2.64698655e-46] [ 4.69349355e-10 -3.97004978e-10 5.61176645e-10] [ 1.09141719e-10 6.04970953e-10 5.61176645e-10] [-5.78491074e-10 -2.07965975e-10 5.61176645e-10] [-4.69349355e-10 3.97004978e-10 5.61176645e-10] [-1.09141719e-10 -6.04970953e-10 5.61176645e-10] [ 5.78491074e-10 2.07965975e-10 5.61176645e-10] [-4.69349355e-10 3.97004978e-10 -5.61176645e-10] [-1.09141719e-10 -6.04970953e-10 -5.61176645e-10] [ 5.78491074e-10 2.07965975e-10 -5.61176645e-10] [ 4.69349355e-10 -3.97004978e-10 -5.61176645e-10] [ 1.09141719e-10 6.04970953e-10 -5.61176645e-10] [-5.78491074e-10 -2.07965975e-10 -5.61176645e-10]] stress = [1.06504383e-10 1.06504383e-10 6.41010778e-11 1.28686537e-33 2.22891620e-33 4.11646132e-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