element(s): ['B', 'C'] AFLOW prototype label: AB5_hP6_156_a_a2b2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5522', '2.5035656', '0.006569931', '0.25991942', '0.66435996', '0.89980216', '0.33839924', '0.5819493'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.00656993] [0. 0. 0.25991942] [0.33333333 0.66666667 0.66435996] [0.33333333 0.66666667 0.89980216] [0.66666667 0.33333333 0.33839924] [0.66666667 0.33333333 0.5819493 ]] spacegroup = 156 cell = [[2.5522, 0, 0], [-1.2761, 2.2102700355386, 0], [0, 0, 6.3896]] ========================================= Step Time Energy fmax BFGS: 0 16:11:26 -97.270454 15.341861 BFGS: 1 16:11:26 -99.511889 13.773098 BFGS: 2 16:11:27 -101.593744 12.155445 BFGS: 3 16:11:27 -103.319438 10.900837 BFGS: 4 16:11:27 -104.720412 8.588611 BFGS: 5 16:11:27 -105.739662 6.097850 BFGS: 6 16:11:27 -106.327880 6.587714 BFGS: 7 16:11:28 -106.435676 4.591578 BFGS: 8 16:11:28 -106.521353 1.295139 BFGS: 9 16:11:28 -106.525145 0.361834 BFGS: 10 16:11:28 -106.530354 0.638087 BFGS: 11 16:11:29 -106.556081 0.726774 BFGS: 12 16:11:29 -106.594121 2.019273 BFGS: 13 16:11:29 -106.681337 5.832898 BFGS: 14 16:11:29 -106.732975 11.254754 BFGS: 15 16:11:30 -106.614432 9.305655 BFGS: 16 16:11:30 -106.883038 3.967339 BFGS: 17 16:11:30 -106.979201 7.085080 BFGS: 18 16:11:30 -107.144069 10.996703 BFGS: 19 16:11:31 -107.326208 14.991731 BFGS: 20 16:11:31 -107.472082 19.229817 BFGS: 21 16:11:31 -107.436404 10.736650 BFGS: 22 16:11:31 -107.843880 7.494806 BFGS: 23 16:11:31 -108.232777 6.488081 BFGS: 24 16:11:32 -108.605427 7.457700 BFGS: 25 16:11:32 -108.987197 9.377179 BFGS: 26 16:11:32 -109.380274 12.544788 BFGS: 27 16:11:32 -109.786553 15.637876 BFGS: 28 16:11:32 -110.203379 18.606590 BFGS: 29 16:11:33 -110.632465 21.657662 BFGS: 30 16:11:33 -111.066817 25.006383 BFGS: 31 16:11:33 -111.515122 29.091805 BFGS: 32 16:11:33 -111.958892 33.819353 BFGS: 33 16:11:34 -112.415377 38.185629 BFGS: 34 16:11:34 -112.873238 43.035853 BFGS: 35 16:11:34 -113.342881 47.685448 BFGS: 36 16:11:34 -113.815472 52.710369 BFGS: 37 16:11:35 -114.297159 57.347074 BFGS: 38 16:11:35 -114.781820 62.564696 BFGS: 39 16:11:35 -115.279871 67.265580 BFGS: 40 16:11:35 -115.774820 72.544429 BFGS: 41 16:11:35 -116.279053 77.591265 BFGS: 42 16:11:36 -116.784495 82.897088 BFGS: 43 16:11:36 -117.340211 87.102021 BFGS: 44 16:11:36 -117.905986 90.997684 BFGS: 45 16:11:36 -118.487139 95.522133 BFGS: 46 16:11:36 -119.103827 100.379902 BFGS: 47 16:11:37 -119.760638 104.195147 BFGS: 48 16:11:37 -120.577032 111.351471 BFGS: 49 16:11:37 -121.426319 135.510905 BFGS: 50 16:11:37 -122.391737 140.903513 BFGS: 51 16:11:38 -123.415751 140.822833 BFGS: 52 16:11:38 -124.314069 133.852221 BFGS: 53 16:11:38 -125.502881 134.512544 BFGS: 54 16:11:39 -126.898437 137.929742 BFGS: 55 16:11:39 -128.447022 140.684056 BFGS: 56 16:11:39 -130.223471 144.452079 BFGS: 57 16:11:40 -132.199652 147.885347 BFGS: 58 16:11:40 -134.432554 151.874557 BFGS: 59 16:11:40 -136.941809 156.076046 BFGS: 60 16:11:40 -139.704688 159.938357 BFGS: 61 16:11:40 -142.784081 164.085112 BFGS: 62 16:11:41 -146.118000 167.450979 BFGS: 63 16:11:41 -149.739476 170.325742 BFGS: 64 16:11:41 -153.570104 172.140174 BFGS: 65 16:11:41 -157.563085 172.850606 BFGS: 66 16:11:42 -161.602466 172.270405 BFGS: 67 16:11:42 -165.716018 171.261997 BFGS: 68 16:11:43 -169.792022 169.944846 BFGS: 69 16:11:43 -174.033750 169.823952 BFGS: 70 16:11:43 -178.062928 169.085391 BFGS: 71 16:11:43 -180.818703 161.120645 BFGS: 72 16:11:44 -184.986910 160.083113 BFGS: 73 16:11:44 -187.896199 150.031545 BFGS: 74 16:11:44 -192.452437 151.868336 BFGS: 75 16:11:45 -196.593438 151.671570 BFGS: 76 16:11:45 -200.520892 149.724770 BFGS: 77 16:11:45 -204.231787 146.916782 BFGS: 78 16:11:46 -207.670012 141.268616 BFGS: 79 16:11:46 -210.834558 136.160317 BFGS: 80 16:11:46 -213.668264 125.792146 BFGS: 81 16:11:47 -216.188507 119.290148 BFGS: 82 16:11:47 -218.348542 105.439661 BFGS: 83 16:11:47 -220.182467 95.492932 BFGS: 84 16:11:48 -221.669517 80.805674 BFGS: 85 16:11:48 -222.842560 68.260513 BFGS: 86 16:11:48 -223.733045 53.016069 BFGS: 87 16:11:49 -224.357616 40.112827 BFGS: 88 16:11:49 -224.749442 24.914094 BFGS: 89 16:11:49 -224.936203 13.958812 BFGS: 90 16:11:50 -224.961140 5.228374 BFGS: 91 16:11:50 -224.964521 5.605385 BFGS: 92 16:11:50 -224.966293 5.145730 BFGS: 93 16:11:51 -224.969890 4.336005 BFGS: 94 16:11:51 -224.979219 5.018258 BFGS: 95 16:11:51 -225.003110 6.730475 BFGS: 96 16:11:52 -225.046804 8.742346 BFGS: 97 16:11:52 -225.096830 10.570621 BFGS: 98 16:11:52 -225.150830 12.305949 BFGS: 99 16:11:52 -225.206622 13.984500 BFGS: 100 16:11:53 -225.263977 15.673911 BFGS: 101 16:11:53 -225.317966 17.644940 BFGS: 102 16:11:53 -225.370352 19.709973 BFGS: 103 16:11:53 -225.451050 20.976428 BFGS: 104 16:11:54 -225.560143 22.599952 BFGS: 105 16:11:54 -225.699733 23.320175 BFGS: 106 16:11:54 -225.870663 24.327953 BFGS: 107 16:11:55 -226.078094 24.563012 BFGS: 108 16:11:55 -226.323194 25.405032 BFGS: 109 16:11:55 -226.603967 25.266270 BFGS: 110 16:11:56 -226.940273 27.379056 BFGS: 111 16:11:56 -227.282835 29.314695 BFGS: 112 16:11:56 -227.651779 31.440391 BFGS: 113 16:11:57 -228.071201 33.597191 BFGS: 114 16:11:57 -228.568949 35.097448 BFGS: 115 16:11:58 -229.177432 35.976208 BFGS: 116 16:11:58 -229.922213 36.178952 BFGS: 117 16:11:58 -230.832827 35.742970 BFGS: 118 16:11:59 -231.944391 34.735699 BFGS: 119 16:11:59 -233.289043 34.394923 BFGS: 120 16:11:59 -234.891801 36.085032 BFGS: 121 16:11:59 -236.760020 37.550814 BFGS: 122 16:12:00 -238.850892 37.661284 BFGS: 123 16:12:00 -240.988585 33.739357 BFGS: 124 16:12:00 -242.793225 29.397084 BFGS: 125 16:12:01 -243.786340 24.970565 BFGS: 126 16:12:01 -244.188558 21.125926 BFGS: 127 16:12:02 -244.303898 21.191606 BFGS: 128 16:12:02 -244.375742 20.933626 BFGS: 129 16:12:02 -244.453203 21.322162 BFGS: 130 16:12:03 -244.498809 22.244202 BFGS: 131 16:12:03 -244.578427 24.793555 BFGS: 132 16:12:03 -244.660830 27.380365 BFGS: 133 16:12:04 -244.806922 31.062909 BFGS: 134 16:12:04 -244.990221 33.784613 BFGS: 135 16:12:04 -245.249605 35.559349 BFGS: 136 16:12:05 -245.481774 35.744227 BFGS: 137 16:12:05 -245.530503 35.055435 BFGS: 138 16:12:06 -245.545450 34.828069 BFGS: 139 16:12:06 -245.552781 35.011574 BFGS: 140 16:12:06 -245.554056 35.144452 BFGS: 141 16:12:06 -245.563361 35.893555 BFGS: 142 16:12:06 -245.580442 36.640250 BFGS: 143 16:12:07 -245.629836 37.524589 BFGS: 144 16:12:07 -245.742265 37.400776 BFGS: 145 16:12:08 -245.981000 33.430318 BFGS: 146 16:12:08 -246.338493 23.316104 BFGS: 147 16:12:08 -246.684146 15.227359 BFGS: 148 16:12:08 -246.840133 3.541271 BFGS: 149 16:12:09 -246.851998 0.496498 BFGS: 150 16:12:09 -246.852480 0.326269 BFGS: 151 16:12:09 -246.852532 0.031844 BFGS: 152 16:12:09 -246.852534 0.008225 BFGS: 153 16:12:09 -246.852534 0.002089 BFGS: 154 16:12:10 -246.852534 0.000020 BFGS: 155 16:12:10 -246.852534 0.000003 BFGS: 156 16:12:10 -246.852534 0.000001 BFGS: 157 16:12:10 -246.852534 0.000000 BFGS: 158 16:12:11 -246.852534 0.000000 BFGS: 159 16:12:11 -246.852534 0.000000 Minimization converged after 159 steps. Maximum force component: 1.8654228123131393e-09 eV/Angstrom Maximum stress component: 1.8559303276491508e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.03616344] [0. 0. 0.22232882] [0.33333333 0.66666667 0.69752299] [0.33333333 0.66666667 0.87498533] [0.66666667 0.33333333 0.37137477] [0.66666667 0.33333333 0.54862467]] cellpar = Cell([[1.505965710334461, 4.757396894555962e-18, -5.210354095178095e-17], [-0.7529828551672305, 1.3042045623779175, -1.4798346528709137e-15], [-5.557922279449931e-16, -1.1942023926133969e-14, 8.10103936741742]]) forces = [[ 1.78348452e-26 3.83208216e-25 -2.59954666e-10] [ 9.63948806e-27 2.07118760e-25 -1.40501915e-10] [-4.89499832e-26 -1.05176330e-24 7.13478384e-10] [ 4.55250903e-26 9.78316005e-25 -6.63650656e-10] [ 1.03926619e-25 2.23301821e-24 -1.51479921e-09] [-1.27982035e-25 -2.74988466e-24 1.86542281e-09]] stress = [ 3.08193607e-11 3.08193607e-11 -1.85593033e-10 -2.29767987e-25 1.01186923e-25 -4.25967150e-27] energy per atom = -41.142089014580506 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0