element(s): ['B', 'N'] AFLOW prototype label: AB_hR2_160_a_a Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5114485', '4.8418561', '0.9997266', '0.33313037'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0. 0. 0.9997266 ] [0. 0. 0.33313037]] spacegroup = 160 cell = [[2.5114, 0, 0], [-1.2557, 2.1749361990642, 0], [0, 0, 12.1601]] ========================================= Step Time Energy fmax BFGS: 0 13:19:01 -48.394210 34.213092 BFGS: 1 13:19:01 -51.444032 26.962676 BFGS: 2 13:19:01 -53.823961 20.674819 BFGS: 3 13:19:01 -55.624896 15.263276 BFGS: 4 13:19:01 -56.930370 10.611840 BFGS: 5 13:19:01 -57.815713 6.610938 BFGS: 6 13:19:02 -58.351542 3.139304 BFGS: 7 13:19:02 -58.605796 1.093474 BFGS: 8 13:19:02 -58.670616 1.197111 BFGS: 9 13:19:02 -58.755912 2.438991 BFGS: 10 13:19:02 -58.842479 3.533504 BFGS: 11 13:19:02 -58.940840 4.404228 BFGS: 12 13:19:02 -59.056550 5.093040 BFGS: 13 13:19:02 -59.188075 5.656133 BFGS: 14 13:19:02 -59.332061 6.181459 BFGS: 15 13:19:02 -59.484810 6.614298 BFGS: 16 13:19:02 -59.642699 7.013635 BFGS: 17 13:19:02 -59.803756 7.391336 BFGS: 18 13:19:02 -59.966385 7.757181 BFGS: 19 13:19:03 -60.129384 8.121731 BFGS: 20 13:19:03 -60.293298 8.467328 BFGS: 21 13:19:03 -60.461394 8.782380 BFGS: 22 13:19:03 -60.638339 9.061072 BFGS: 23 13:19:04 -60.828849 9.302556 BFGS: 24 13:19:04 -61.036819 9.509392 BFGS: 25 13:19:04 -61.265153 9.685957 BFGS: 26 13:19:04 -61.515980 9.837200 BFGS: 27 13:19:04 -61.790961 9.967894 BFGS: 28 13:19:04 -62.091520 10.082271 BFGS: 29 13:19:04 -62.419008 10.183919 BFGS: 30 13:19:04 -62.774803 10.275810 BFGS: 31 13:19:04 -63.160370 10.360385 BFGS: 32 13:19:04 -63.579754 10.491444 BFGS: 33 13:19:04 -64.038233 10.566859 BFGS: 34 13:19:05 -64.531961 10.640407 BFGS: 35 13:19:05 -65.064098 10.713203 BFGS: 36 13:19:05 -65.636210 10.785449 BFGS: 37 13:19:05 -66.250508 10.858890 BFGS: 38 13:19:05 -66.910070 10.935067 BFGS: 39 13:19:05 -67.618018 11.030234 BFGS: 40 13:19:05 -68.378770 11.110069 BFGS: 41 13:19:05 -69.193928 11.194394 BFGS: 42 13:19:05 -70.068700 11.356237 BFGS: 43 13:19:05 -71.013509 11.885392 BFGS: 44 13:19:05 -72.024017 12.589387 BFGS: 45 13:19:05 -73.106552 13.342930 BFGS: 46 13:19:05 -74.265622 14.179470 BFGS: 47 13:19:05 -75.506328 15.057966 BFGS: 48 13:19:05 -76.839493 15.979851 BFGS: 49 13:19:05 -78.264182 16.962278 BFGS: 50 13:19:05 -79.786496 18.008652 BFGS: 51 13:19:05 -81.412809 19.122172 BFGS: 52 13:19:05 -83.149771 20.305743 BFGS: 53 13:19:05 -85.005866 21.696508 BFGS: 54 13:19:05 -86.975273 23.079817 BFGS: 55 13:19:06 -89.079014 24.494945 BFGS: 56 13:19:06 -91.330358 26.066397 BFGS: 57 13:19:06 -93.717179 27.629615 BFGS: 58 13:19:06 -96.263985 29.273843 BFGS: 59 13:19:07 -98.976976 31.066423 BFGS: 60 13:19:07 -101.856902 32.890196 BFGS: 61 13:19:07 -104.908572 34.714825 BFGS: 62 13:19:07 -108.143370 36.698177 BFGS: 63 13:19:07 -111.544040 38.577375 BFGS: 64 13:19:07 -115.134190 40.534720 BFGS: 65 13:19:07 -118.897933 42.490626 BFGS: 66 13:19:07 -122.823008 44.270765 BFGS: 67 13:19:07 -126.914940 45.942726 BFGS: 68 13:19:07 -131.150447 47.515151 BFGS: 69 13:19:07 -135.501300 48.804899 BFGS: 70 13:19:07 -139.939433 50.057232 BFGS: 71 13:19:08 -144.370507 50.945086 BFGS: 72 13:19:08 -148.706168 51.442556 BFGS: 73 13:19:08 -152.806510 51.397884 BFGS: 74 13:19:08 -156.586391 51.064764 BFGS: 75 13:19:09 -160.013960 50.786261 BFGS: 76 13:19:09 -163.091420 50.310900 BFGS: 77 13:19:09 -165.902165 49.955539 BFGS: 78 13:19:10 -168.543174 49.780946 BFGS: 79 13:19:10 -171.170580 49.839224 BFGS: 80 13:19:10 -173.784023 50.118227 BFGS: 81 13:19:10 -176.416144 50.910953 BFGS: 82 13:19:11 -179.087927 51.561611 BFGS: 83 13:19:11 -181.797092 52.703871 BFGS: 84 13:19:11 -184.604322 54.176635 BFGS: 85 13:19:11 -187.562375 56.375528 BFGS: 86 13:19:12 -190.732609 58.755087 BFGS: 87 13:19:12 -194.132091 61.484862 BFGS: 88 13:19:12 -197.809608 64.665305 BFGS: 89 13:19:13 -201.801540 67.550238 BFGS: 90 13:19:13 -206.087886 68.574823 BFGS: 91 13:19:13 -210.555915 66.203364 BFGS: 92 13:19:14 -214.821640 69.847838 BFGS: 93 13:19:14 -218.710122 75.684765 BFGS: 94 13:19:14 -222.524736 78.562619 BFGS: 95 13:19:14 -228.419383 79.487032 BFGS: 96 13:19:15 -235.299082 90.871185 BFGS: 97 13:19:15 -241.676352 64.462451 BFGS: 98 13:19:15 -246.112461 45.165484 BFGS: 99 13:19:16 -249.036506 27.979916 BFGS: 100 13:19:16 -250.650588 13.247382 BFGS: 101 13:19:16 -251.121451 2.445134 BFGS: 102 13:19:16 -251.137489 2.167178 BFGS: 103 13:19:16 -251.144363 2.467196 BFGS: 104 13:19:17 -251.147609 2.831633 BFGS: 105 13:19:17 -251.148982 3.036941 BFGS: 106 13:19:17 -251.150421 4.217850 BFGS: 107 13:19:18 -251.151075 4.509415 BFGS: 108 13:19:18 -251.155779 5.805320 BFGS: 109 13:19:18 -251.164536 7.110828 BFGS: 110 13:19:18 -251.186320 8.614515 BFGS: 111 13:19:18 -251.222720 8.809242 BFGS: 112 13:19:19 -251.262504 6.221849 BFGS: 113 13:19:19 -251.282285 2.319326 BFGS: 114 13:19:19 -251.286195 0.218756 BFGS: 115 13:19:19 -251.286397 0.027401 BFGS: 116 13:19:19 -251.286399 0.002764 BFGS: 117 13:19:20 -251.286399 0.000069 BFGS: 118 13:19:20 -251.286399 0.000000 BFGS: 119 13:19:21 -251.286399 0.000000 BFGS: 120 13:19:21 -251.286399 0.000000 Minimization converged after 120 steps. Maximum force component: 3.570069162712499e-10 eV/Angstrom Maximum stress component: 1.5056255589422934e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'N', 'N', 'N'] basis = [[2.79120808e-20 5.58241617e-20 9.16428485e-01] [6.66666667e-01 3.33333333e-01 2.49761818e-01] [3.33333333e-01 6.66666667e-01 5.83095152e-01] [6.80823666e-17 1.36164733e-16 4.16428485e-01] [6.66666667e-01 3.33333333e-01 7.49761818e-01] [3.33333333e-01 6.66666667e-01 8.30951517e-02]] cellpar = Cell([[2.4345310360925927, 1.331762841126142e-17, -3.003719897407039e-15], [-1.2172655180462963, 2.1083657235578355, -9.907663618263321e-15], [-1.5255129692747868e-14, -7.23233473196678e-14, 2.9816794007001532]]) forces = [[ 1.82655010e-24 8.65952765e-24 -3.57006916e-10] [ 1.82655010e-24 8.65952765e-24 -3.57006916e-10] [ 1.82653644e-24 8.65953947e-24 -3.57006916e-10] [-1.82652432e-24 -8.65943779e-24 3.57003212e-10] [-1.82652432e-24 -8.65943779e-24 3.57003212e-10] [-1.82653115e-24 -8.65943779e-24 3.57003212e-10]] stress = [-4.55919542e-11 -4.55919542e-11 1.50562556e-10 -2.90982606e-25 -4.77069839e-26 1.61338619e-26] energy per atom = -41.88106655634778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hR2_160_a_a, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.