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 16:04:57 -48.394210 34.2131 BFGS: 1 16:04:57 -51.444032 26.9627 BFGS: 2 16:04:57 -53.823961 20.6748 BFGS: 3 16:04:57 -55.624896 15.2633 BFGS: 4 16:04:57 -56.930370 10.6118 BFGS: 5 16:04:57 -57.815713 6.6109 BFGS: 6 16:04:57 -58.351542 3.1393 BFGS: 7 16:04:57 -58.605796 1.0935 BFGS: 8 16:04:57 -58.670616 1.1971 BFGS: 9 16:04:57 -58.755912 2.4390 BFGS: 10 16:04:57 -58.842479 3.5335 BFGS: 11 16:04:57 -58.940840 4.4042 BFGS: 12 16:04:57 -59.056550 5.0930 BFGS: 13 16:04:57 -59.188075 5.6561 BFGS: 14 16:04:57 -59.332061 6.1815 BFGS: 15 16:04:57 -59.484810 6.6143 BFGS: 16 16:04:57 -59.642699 7.0136 BFGS: 17 16:04:57 -59.803756 7.3913 BFGS: 18 16:04:57 -59.966385 7.7572 BFGS: 19 16:04:57 -60.129384 8.1217 BFGS: 20 16:04:57 -60.293298 8.4673 BFGS: 21 16:04:57 -60.461394 8.7824 BFGS: 22 16:04:57 -60.638339 9.0611 BFGS: 23 16:04:57 -60.828849 9.3026 BFGS: 24 16:04:57 -61.036819 9.5094 BFGS: 25 16:04:57 -61.265153 9.6860 BFGS: 26 16:04:57 -61.515980 9.8372 BFGS: 27 16:04:57 -61.790961 9.9679 BFGS: 28 16:04:57 -62.091520 10.0823 BFGS: 29 16:04:58 -62.419008 10.1839 BFGS: 30 16:04:58 -62.774803 10.2758 BFGS: 31 16:04:58 -63.160370 10.3604 BFGS: 32 16:04:58 -63.579754 10.4914 BFGS: 33 16:04:58 -64.038233 10.5669 BFGS: 34 16:04:58 -64.531961 10.6404 BFGS: 35 16:04:58 -65.064098 10.7132 BFGS: 36 16:04:58 -65.636210 10.7854 BFGS: 37 16:04:58 -66.250508 10.8589 BFGS: 38 16:04:58 -66.910070 10.9351 BFGS: 39 16:04:58 -67.618018 11.0302 BFGS: 40 16:04:58 -68.378770 11.1101 BFGS: 41 16:04:58 -69.193928 11.1944 BFGS: 42 16:04:58 -70.068700 11.3562 BFGS: 43 16:04:58 -71.013509 11.8854 BFGS: 44 16:04:58 -72.024017 12.5894 BFGS: 45 16:04:58 -73.106552 13.3429 BFGS: 46 16:04:58 -74.265622 14.1795 BFGS: 47 16:04:58 -75.506328 15.0580 BFGS: 48 16:04:59 -76.839493 15.9799 BFGS: 49 16:04:59 -78.264182 16.9623 BFGS: 50 16:04:59 -79.786496 18.0087 BFGS: 51 16:04:59 -81.412809 19.1222 BFGS: 52 16:04:59 -83.149771 20.3057 BFGS: 53 16:04:59 -85.005866 21.6965 BFGS: 54 16:04:59 -86.975273 23.0798 BFGS: 55 16:04:59 -89.079014 24.4949 BFGS: 56 16:04:59 -91.330358 26.0664 BFGS: 57 16:04:59 -93.717179 27.6296 BFGS: 58 16:04:59 -96.263985 29.2738 BFGS: 59 16:04:59 -98.976976 31.0664 BFGS: 60 16:04:59 -101.856902 32.8902 BFGS: 61 16:04:59 -104.908572 34.7148 BFGS: 62 16:04:59 -108.143370 36.6982 BFGS: 63 16:04:59 -111.544040 38.5774 BFGS: 64 16:04:59 -115.134190 40.5347 BFGS: 65 16:04:59 -118.897933 42.4906 BFGS: 66 16:04:59 -122.823008 44.2708 BFGS: 67 16:04:59 -126.914940 45.9427 BFGS: 68 16:04:59 -131.150447 47.5152 BFGS: 69 16:04:59 -135.501300 48.8049 BFGS: 70 16:04:59 -139.939433 50.0572 BFGS: 71 16:04:59 -144.370507 50.9451 BFGS: 72 16:05:00 -148.706168 51.4426 BFGS: 73 16:05:00 -152.806510 51.3979 BFGS: 74 16:05:00 -156.586391 51.0648 BFGS: 75 16:05:00 -160.013960 50.7863 BFGS: 76 16:05:00 -163.091420 50.3109 BFGS: 77 16:05:00 -165.902165 49.9555 BFGS: 78 16:05:00 -168.543174 49.7809 BFGS: 79 16:05:00 -171.170580 49.8392 BFGS: 80 16:05:00 -173.784023 50.1182 BFGS: 81 16:05:00 -176.416144 50.9110 BFGS: 82 16:05:00 -179.087927 51.5616 BFGS: 83 16:05:00 -181.797092 52.7039 BFGS: 84 16:05:00 -184.604322 54.1766 BFGS: 85 16:05:00 -187.562375 56.3755 BFGS: 86 16:05:01 -190.732609 58.7551 BFGS: 87 16:05:01 -194.132091 61.4849 BFGS: 88 16:05:01 -197.809608 64.6653 BFGS: 89 16:05:01 -201.801540 67.5502 BFGS: 90 16:05:01 -206.087886 68.5748 BFGS: 91 16:05:01 -210.555915 66.2034 BFGS: 92 16:05:01 -214.821640 69.8478 BFGS: 93 16:05:01 -218.710122 75.6848 BFGS: 94 16:05:02 -222.524736 78.5626 BFGS: 95 16:05:02 -228.419383 79.4870 BFGS: 96 16:05:02 -235.299082 90.8712 BFGS: 97 16:05:02 -241.676352 64.4625 BFGS: 98 16:05:02 -246.112461 45.1655 BFGS: 99 16:05:02 -249.036506 27.9799 BFGS: 100 16:05:02 -250.650588 13.2474 BFGS: 101 16:05:02 -251.121451 2.4451 BFGS: 102 16:05:02 -251.137489 2.1672 BFGS: 103 16:05:02 -251.144363 2.4672 BFGS: 104 16:05:03 -251.147609 2.8316 BFGS: 105 16:05:03 -251.148982 3.0369 BFGS: 106 16:05:03 -251.150421 4.2179 BFGS: 107 16:05:03 -251.151075 4.5094 BFGS: 108 16:05:03 -251.155779 5.8053 BFGS: 109 16:05:03 -251.164536 7.1108 BFGS: 110 16:05:03 -251.186320 8.6145 BFGS: 111 16:05:03 -251.222720 8.8092 BFGS: 112 16:05:04 -251.262504 6.2219 BFGS: 113 16:05:04 -251.282285 2.3193 BFGS: 114 16:05:04 -251.286195 0.2188 BFGS: 115 16:05:04 -251.286397 0.0274 BFGS: 116 16:05:04 -251.286399 0.0028 BFGS: 117 16:05:04 -251.286399 0.0001 BFGS: 118 16:05:04 -251.286399 0.0000 BFGS: 119 16:05:04 -251.286399 0.0000 BFGS: 120 16:05:04 -251.286399 0.0000 Minimization converged after 120 steps. Maximum force component: 3.5681237953788416e-10 eV/Angstrom Maximum stress component: 1.5059169778501863e-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, 8.607602867466674e-17, -3.2250564394218117e-15], [-1.2172655180462963, 2.1083657235578364, -1.1795682945940181e-14], [-1.7250989414482607e-14, -9.390593705632219e-14, 2.9816794007001532]]) forces = [[ 2.06438219e-24 1.12375835e-23 -3.56812380e-10] [ 2.06438219e-24 1.12375835e-23 -3.56812380e-10] [ 2.06437537e-24 1.12375835e-23 -3.56812380e-10] [-2.06436798e-24 -1.12372637e-23 3.56803727e-10] [-2.06436627e-24 -1.12372696e-23 3.56803727e-10] [-2.06437310e-24 -1.12372637e-23 3.56803727e-10]] stress = [-4.55256518e-11 -4.55256518e-11 1.50591698e-10 -4.76349920e-25 -6.35683672e-26 3.35537840e-26] energy per atom = -41.88106655634779 =============================================== 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.