element(s): ['B', 'H', 'N'] AFLOW prototype label: AB6C_oP16_31_a_2a2b_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['5.2282', '0.96249187', '1.0421177', '0.82537223', '0.0035589209', '0.57923706', '0.33836425', '0.067097036', '0.97175359', '0.77726372', '0.29325269', '0.8411144', '0.86136555', '0.37473669', '0.80742316', '0.72586519', '0.91629858'] Parameter values for parameter set 1: ['5.6561', '0.81763052', '0.90436873', '0.85244678', '0.0065713688', '0.52247244', '0.31589736', '0.11783573', '0.0092184157', '0.74399625', '0.30315226', '0.85344566', '0.8169988', '0.40264991', '0.82266434', '0.7598265', '0.89943039'] Parameter values for parameter set 2: ['5.4039', '0.90932475', '0.95144248', '0.82095887', '0.99531916', '0.56331613', '0.34740753', '0.068901032', '0.96536255', '0.76655011', '0.30167565', '0.84644677', '0.85111053', '0.389289', '0.81423057', '0.72029159', '0.90032855'] Parameter values for parameter set 3: ['5.5724', '0.86122676', '0.93026344', '0.83111702', '0.0073879996', '0.55243661', '0.34592823', '0.085745371', '0.98352483', '0.76210457', '0.30919025', '0.85089918', '0.84428987', '0.3991179', '0.82011673', '0.72963395', '0.91141644'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.82537223 0.00355892] [0. 0.57923706 0.33836425] [0. 0.06709704 0.97175359] [0.8411144 0.86136555 0.37473669] [0.80742316 0.72586519 0.91629858] [0. 0.77726372 0.29325269]] spacegroup = 31 cell = [[5.2282, 0, 0], [0, 5.0321, 0], [0, 0, 5.4484]] ========================================= Step Time Energy fmax BFGS: 0 11:01:53 -55.263022 5.6286 BFGS: 1 11:01:53 -56.491207 7.6562 BFGS: 2 11:01:53 -54.503091 26.7347 BFGS: 3 11:01:53 -56.817154 3.7697 BFGS: 4 11:01:53 -56.939237 2.6309 BFGS: 5 11:01:53 -57.010728 1.3345 BFGS: 6 11:01:53 -57.021638 0.8838 BFGS: 7 11:01:53 -57.032463 0.3546 BFGS: 8 11:01:53 -57.034083 0.1110 BFGS: 9 11:01:53 -57.035210 0.0933 BFGS: 10 11:01:53 -57.038162 0.1595 BFGS: 11 11:01:53 -57.039935 0.1486 BFGS: 12 11:01:53 -57.041704 0.0864 BFGS: 13 11:01:53 -57.042786 0.0912 BFGS: 14 11:01:53 -57.043462 0.0684 BFGS: 15 11:01:53 -57.044001 0.0627 BFGS: 16 11:01:53 -57.044800 0.0778 BFGS: 17 11:01:53 -57.045998 0.1520 BFGS: 18 11:01:53 -57.047347 0.1564 BFGS: 19 11:01:54 -57.048014 0.0844 BFGS: 20 11:01:54 -57.048596 0.0536 BFGS: 21 11:01:54 -57.049052 0.0855 BFGS: 22 11:01:54 -57.050804 0.4173 BFGS: 23 11:01:54 -57.053161 0.4178 BFGS: 24 11:01:54 -57.059944 0.4126 BFGS: 25 11:01:54 -57.065334 0.3792 BFGS: 26 11:01:54 -57.069769 0.1460 BFGS: 27 11:01:54 -57.071543 0.0915 BFGS: 28 11:01:54 -57.072332 0.2432 BFGS: 29 11:01:54 -57.073135 0.1204 BFGS: 30 11:01:54 -57.073973 0.0606 BFGS: 31 11:01:54 -57.075089 0.1288 BFGS: 32 11:01:54 -57.076007 0.1641 BFGS: 33 11:01:54 -57.079037 0.2315 BFGS: 34 11:01:54 -57.083324 0.2759 BFGS: 35 11:01:54 -57.087555 0.2552 BFGS: 36 11:01:54 -57.091222 0.1389 BFGS: 37 11:01:54 -57.092573 0.1903 BFGS: 38 11:01:54 -57.092936 0.0453 BFGS: 39 11:01:54 -57.093216 0.0404 BFGS: 40 11:01:54 -57.093860 0.0391 BFGS: 41 11:01:54 -57.095068 0.0822 BFGS: 42 11:01:54 -57.096490 0.1350 BFGS: 43 11:01:55 -57.099124 0.2268 BFGS: 44 11:01:55 -57.101320 0.2961 BFGS: 45 11:01:55 -57.103353 0.2740 BFGS: 46 11:01:55 -57.105175 0.0911 BFGS: 47 11:01:55 -57.106026 0.0456 BFGS: 48 11:01:55 -57.106429 0.1169 BFGS: 49 11:01:55 -57.105812 0.3375 BFGS: 50 11:01:55 -57.106920 0.0643 BFGS: 51 11:01:55 -57.106980 0.0952 BFGS: 52 11:01:55 -57.108043 0.1415 BFGS: 53 11:01:55 -57.109336 0.0522 BFGS: 54 11:01:55 -57.111125 0.0795 BFGS: 55 11:01:55 -57.113364 0.1295 BFGS: 56 11:01:55 -57.115972 0.1658 BFGS: 57 11:01:55 -57.118858 0.1883 BFGS: 58 11:01:55 -57.121937 0.1993 BFGS: 59 11:01:55 -57.125130 0.2014 BFGS: 60 11:01:55 -57.128362 0.1976 BFGS: 61 11:01:55 -57.131576 0.1901 BFGS: 62 11:01:55 -57.134730 0.1801 BFGS: 63 11:01:55 -57.137752 0.1731 BFGS: 64 11:01:55 -57.140715 0.1603 BFGS: 65 11:01:55 -57.143552 0.1478 BFGS: 66 11:01:56 -57.146257 0.1340 BFGS: 67 11:01:56 -57.148816 0.1197 BFGS: 68 11:01:56 -57.151219 0.1048 BFGS: 69 11:01:56 -57.153457 0.0897 BFGS: 70 11:01:56 -57.155521 0.0746 BFGS: 71 11:01:56 -57.157401 0.0605 BFGS: 72 11:01:56 -57.159067 0.0491 BFGS: 73 11:01:56 -57.160695 0.0501 BFGS: 74 11:01:56 -57.161938 0.0497 BFGS: 75 11:01:56 -57.162950 0.0684 BFGS: 76 11:01:56 -57.163691 0.0774 BFGS: 77 11:01:56 -57.164217 0.1112 BFGS: 78 11:01:56 -57.164487 0.0935 BFGS: 79 11:01:56 -57.164704 0.1225 BFGS: 80 11:01:56 -57.165262 0.1404 BFGS: 81 11:01:56 -57.166085 0.1281 BFGS: 82 11:01:56 -57.166606 0.0866 BFGS: 83 11:01:56 -57.167198 0.0264 BFGS: 84 11:01:56 -57.167341 0.0269 BFGS: 85 11:01:57 -57.168047 0.1667 BFGS: 86 11:01:57 -57.168578 0.2249 BFGS: 87 11:01:57 -57.170617 0.3413 BFGS: 88 11:01:57 -57.172735 0.3981 BFGS: 89 11:01:57 -57.174989 0.4220 BFGS: 90 11:01:58 -57.177262 0.4149 BFGS: 91 11:01:58 -57.179556 0.3957 BFGS: 92 11:01:58 -57.181808 0.3565 BFGS: 93 11:01:58 -57.184064 0.3277 BFGS: 94 11:01:59 -57.186251 0.2722 BFGS: 95 11:01:59 -57.188496 0.2600 BFGS: 96 11:01:59 -57.190595 0.1980 BFGS: 97 11:01:59 -57.192795 0.1908 BFGS: 98 11:01:59 -57.194730 0.1549 BFGS: 99 11:02:00 -57.196892 0.1330 BFGS: 100 11:02:00 -57.199128 0.1241 BFGS: 101 11:02:00 -57.201414 0.1003 BFGS: 102 11:02:00 -57.203692 0.0891 BFGS: 103 11:02:01 -57.205944 0.0523 BFGS: 104 11:02:01 -57.207963 0.0468 BFGS: 105 11:02:01 -57.209745 0.0709 BFGS: 106 11:02:01 -57.210550 0.1410 BFGS: 107 11:02:02 -57.210877 0.1539 BFGS: 108 11:02:02 -57.211273 0.1256 BFGS: 109 11:02:02 -57.211902 0.0599 BFGS: 110 11:02:02 -57.212089 0.0860 BFGS: 111 11:02:02 -57.212369 0.0789 BFGS: 112 11:02:02 -57.213052 0.0608 BFGS: 113 11:02:02 -57.213940 0.0925 BFGS: 114 11:02:02 -57.215853 0.2076 BFGS: 115 11:02:03 -57.218803 0.3380 BFGS: 116 11:02:03 -57.221745 0.4299 BFGS: 117 11:02:03 -57.224963 0.4924 BFGS: 118 11:02:03 -57.228778 0.5367 BFGS: 119 11:02:03 -57.233098 0.5614 BFGS: 120 11:02:03 -57.237549 0.5685 BFGS: 121 11:02:04 -57.241986 0.5603 BFGS: 122 11:02:04 -57.246228 0.5435 BFGS: 123 11:02:04 -57.250325 0.5145 BFGS: 124 11:02:04 -57.253946 0.4924 BFGS: 125 11:02:04 -57.257484 0.4412 BFGS: 126 11:02:04 -57.260527 0.4094 BFGS: 127 11:02:04 -57.263344 0.3669 BFGS: 128 11:02:05 -57.265864 0.3297 BFGS: 129 11:02:05 -57.268086 0.2900 BFGS: 130 11:02:05 -57.270029 0.2537 BFGS: 131 11:02:05 -57.271669 0.2164 BFGS: 132 11:02:05 -57.273055 0.1842 BFGS: 133 11:02:05 -57.274139 0.1504 BFGS: 134 11:02:06 -57.274999 0.1187 BFGS: 135 11:02:06 -57.275448 0.1011 BFGS: 136 11:02:06 -57.275869 0.0466 BFGS: 137 11:02:06 -57.276095 0.0966 BFGS: 138 11:02:06 -57.276520 0.0346 BFGS: 139 11:02:06 -57.276663 0.0232 BFGS: 140 11:02:07 -57.276716 0.0338 BFGS: 141 11:02:07 -57.276756 0.0109 BFGS: 142 11:02:07 -57.276808 0.0192 BFGS: 143 11:02:08 -57.276835 0.0235 BFGS: 144 11:02:08 -57.276854 0.0147 BFGS: 145 11:02:08 -57.276858 0.0073 BFGS: 146 11:02:09 -57.276858 0.0095 BFGS: 147 11:02:09 -57.276858 0.0115 BFGS: 148 11:02:09 -57.276859 0.0150 BFGS: 149 11:02:09 -57.276864 0.0155 BFGS: 150 11:02:09 -57.276873 0.0108 BFGS: 151 11:02:10 -57.276881 0.0046 BFGS: 152 11:02:10 -57.276887 0.0036 BFGS: 153 11:02:10 -57.276889 0.0032 BFGS: 154 11:02:11 -57.276890 0.0025 BFGS: 155 11:02:11 -57.276891 0.0026 BFGS: 156 11:02:11 -57.276892 0.0033 BFGS: 157 11:02:11 -57.276892 0.0031 BFGS: 158 11:02:12 -57.276892 0.0026 BFGS: 159 11:02:12 -57.276893 0.0024 BFGS: 160 11:02:12 -57.276894 0.0024 BFGS: 161 11:02:13 -57.276896 0.0028 BFGS: 162 11:02:13 -57.276901 0.0063 BFGS: 163 11:02:13 -57.276912 0.0106 BFGS: 164 11:02:13 -57.276930 0.0131 BFGS: 165 11:02:14 -57.276947 0.0111 BFGS: 166 11:02:14 -57.276953 0.0055 BFGS: 167 11:02:14 -57.276954 0.0010 BFGS: 168 11:02:14 -57.276953 0.0001 BFGS: 169 11:02:15 -57.276953 0.0000 BFGS: 170 11:02:15 -57.276953 0.0000 BFGS: 171 11:02:15 -57.276953 0.0000 BFGS: 172 11:02:16 -57.276953 0.0000 BFGS: 173 11:02:16 -57.276953 0.0000 BFGS: 174 11:02:17 -57.276953 0.0000 BFGS: 175 11:02:17 -57.276953 0.0000 BFGS: 176 11:02:17 -57.276953 0.0000 BFGS: 177 11:02:18 -57.276953 0.0000 BFGS: 178 11:02:18 -57.276953 0.0000 BFGS: 179 11:02:18 -57.276953 0.0000 BFGS: 180 11:02:19 -57.276953 0.0000 BFGS: 181 11:02:19 -57.276953 0.0000 BFGS: 182 11:02:20 -57.276953 0.0000 BFGS: 183 11:02:20 -57.276953 0.0000 BFGS: 184 11:02:21 -57.276953 0.0000 BFGS: 185 11:02:21 -57.276953 0.0000 BFGS: 186 11:02:21 -57.276953 0.0000 BFGS: 187 11:02:22 -57.276953 0.0000 BFGS: 188 11:02:22 -57.276953 0.0000 BFGS: 189 11:02:22 -57.276953 0.0000 BFGS: 190 11:02:23 -57.276953 0.0000 BFGS: 191 11:02:23 -57.276953 0.0000 BFGS: 192 11:02:24 -57.276953 0.0000 BFGS: 193 11:02:24 -57.276953 0.0000 BFGS: 194 11:02:24 -57.276953 0.0000 BFGS: 195 11:02:25 -57.276953 0.0000 BFGS: 196 11:02:25 -57.276953 0.0000 BFGS: 197 11:02:26 -57.276953 0.0000 BFGS: 198 11:02:26 -57.276953 0.0000 BFGS: 199 11:02:27 -57.276953 0.0000 Minimization converged after 199 steps. Maximum force component: 6.540512136318875e-09 eV/Angstrom Maximum stress component: 2.8178500936793203e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0. 0.81359847 0.94872328] [0.5 0.18640153 0.44872328] [0. 0.59037947 0.40800562] [0.5 0.40962053 0.90800562] [0. 0.10908201 0.88612607] [0.5 0.89091799 0.38612607] [0.86670137 0.92603191 0.42178268] [0.63329863 0.07396809 0.92178268] [0.36670137 0.07396809 0.92178268] [0.13329863 0.92603191 0.42178268] [0.82385017 0.66037634 0.89205935] [0.67614983 0.33962366 0.39205935] [0.32385017 0.33962366 0.39205935] [0.17614983 0.66037634 0.89205935] [0. 0.81933927 0.31846095] [0.5 0.18066073 0.81846095]] cellpar = Cell([5.783194826650893, 3.9864412596746037, 4.377999002847654]) forces = [[ 1.14053408e-30 3.45092276e-09 4.17460116e-09] [-1.14053408e-30 -3.45092276e-09 4.17460116e-09] [-2.28106815e-30 3.74582193e-09 -1.38859389e-09] [ 0.00000000e+00 -3.74582193e-09 -1.38859389e-09] [ 0.00000000e+00 -2.87736084e-10 2.54436151e-10] [-1.78208449e-32 2.87736084e-10 2.54436151e-10] [-6.54051214e-09 -2.24929583e-09 -1.65825681e-09] [ 6.54051214e-09 2.24929583e-09 -1.65825681e-09] [-6.54051214e-09 2.24929583e-09 -1.65825681e-09] [ 6.54051214e-09 -2.24929583e-09 -1.65825681e-09] [-1.00298370e-09 -1.86149880e-09 -1.84941583e-10] [ 1.00298370e-09 1.86149880e-09 -1.84941583e-10] [-1.00298370e-09 1.86149880e-09 -1.84941583e-10] [ 1.00298370e-09 -1.86149880e-09 -1.84941583e-10] [ 0.00000000e+00 -3.92926048e-10 6.45956140e-10] [ 0.00000000e+00 3.92926048e-10 6.45956140e-10]] stress = [-2.81785009e-10 3.90911047e-11 8.92982477e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.5658896848795734 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.85244678 0.00657137] [0. 0.52247244 0.31589736] [0. 0.11783573 0.00921842] [0.85344566 0.8169988 0.40264991] [0.82266434 0.7598265 0.89943039] [0. 0.74399625 0.30315226]] spacegroup = 31 cell = [[5.6561, 0, 0], [0, 4.6246, 0], [0, 0, 5.1152]] ========================================= Step Time Energy fmax BFGS: 0 11:02:36 -55.544225 6.0395 BFGS: 1 11:02:36 -56.471641 7.8043 BFGS: 2 11:02:36 -55.369198 20.3618 BFGS: 3 11:02:37 -56.940591 2.4601 BFGS: 4 11:02:37 -57.039107 1.7507 BFGS: 5 11:02:37 -57.091236 0.4888 BFGS: 6 11:02:38 -57.094414 0.1348 BFGS: 7 11:02:38 -57.094576 0.2291 BFGS: 8 11:02:39 -57.095449 0.0701 BFGS: 9 11:02:39 -57.095830 0.0582 BFGS: 10 11:02:39 -57.096620 0.0878 BFGS: 11 11:02:39 -57.097549 0.1166 BFGS: 12 11:02:40 -57.098959 0.1399 BFGS: 13 11:02:40 -57.100338 0.1086 BFGS: 14 11:02:41 -57.101153 0.0511 BFGS: 15 11:02:41 -57.101472 0.0323 BFGS: 16 11:02:41 -57.101757 0.0377 BFGS: 17 11:02:41 -57.102310 0.0891 BFGS: 18 11:02:42 -57.103447 0.1602 BFGS: 19 11:02:42 -57.105887 0.2449 BFGS: 20 11:02:42 -57.108987 0.2472 BFGS: 21 11:02:42 -57.112122 0.1809 BFGS: 22 11:02:43 -57.115172 0.1409 BFGS: 23 11:02:43 -57.118132 0.1604 BFGS: 24 11:02:43 -57.121221 0.1731 BFGS: 25 11:02:43 -57.124314 0.2952 BFGS: 26 11:02:44 -57.130400 0.4669 BFGS: 27 11:02:44 -57.140605 0.5665 BFGS: 28 11:02:44 -57.153111 0.5819 BFGS: 29 11:02:44 -57.164974 0.1494 BFGS: 30 11:02:45 -57.167574 0.2699 BFGS: 31 11:02:45 -57.169143 0.1057 BFGS: 32 11:02:45 -57.169655 0.0315 BFGS: 33 11:02:45 -57.169844 0.0352 BFGS: 34 11:02:46 -57.170167 0.0813 BFGS: 35 11:02:46 -57.170681 0.1274 BFGS: 36 11:02:46 -57.172003 0.1926 BFGS: 37 11:02:46 -57.174017 0.2356 BFGS: 38 11:02:46 -57.176407 0.2436 BFGS: 39 11:02:46 -57.179082 0.2184 BFGS: 40 11:02:46 -57.181817 0.1500 BFGS: 41 11:02:46 -57.183539 0.0439 BFGS: 42 11:02:46 -57.183884 0.0408 BFGS: 43 11:02:47 -57.184217 0.0439 BFGS: 44 11:02:47 -57.184613 0.0663 BFGS: 45 11:02:47 -57.185726 0.1125 BFGS: 46 11:02:48 -57.187882 0.1758 BFGS: 47 11:02:48 -57.190198 0.2108 BFGS: 48 11:02:48 -57.192135 0.2111 BFGS: 49 11:02:49 -57.193909 0.1937 BFGS: 50 11:02:49 -57.195417 0.1559 BFGS: 51 11:02:49 -57.196541 0.1148 BFGS: 52 11:02:50 -57.197249 0.0719 BFGS: 53 11:02:50 -57.197566 0.0570 BFGS: 54 11:02:50 -57.197699 0.0578 BFGS: 55 11:02:50 -57.198090 0.0584 BFGS: 56 11:02:51 -57.198682 0.1017 BFGS: 57 11:02:51 -57.199416 0.0730 BFGS: 58 11:02:51 -57.200472 0.1655 BFGS: 59 11:02:52 -57.201340 0.1232 BFGS: 60 11:02:52 -57.202411 0.1268 BFGS: 61 11:02:52 -57.203591 0.1247 BFGS: 62 11:02:52 -57.204856 0.1231 BFGS: 63 11:02:53 -57.206259 0.1275 BFGS: 64 11:02:53 -57.207751 0.1301 BFGS: 65 11:02:53 -57.209367 0.1376 BFGS: 66 11:02:53 -57.211080 0.1425 BFGS: 67 11:02:53 -57.212905 0.1541 BFGS: 68 11:02:53 -57.214827 0.1635 BFGS: 69 11:02:53 -57.217207 0.2122 BFGS: 70 11:02:53 -57.219102 0.1715 BFGS: 71 11:02:53 -57.221788 0.2404 BFGS: 72 11:02:53 -57.224142 0.2207 BFGS: 73 11:02:53 -57.227118 0.2604 BFGS: 74 11:02:53 -57.229915 0.2607 BFGS: 75 11:02:53 -57.232616 0.2847 BFGS: 76 11:02:53 -57.235253 0.2822 BFGS: 77 11:02:53 -57.237781 0.2974 BFGS: 78 11:02:53 -57.240278 0.2862 BFGS: 79 11:02:54 -57.242661 0.2872 BFGS: 80 11:02:54 -57.244987 0.2772 BFGS: 81 11:02:54 -57.247234 0.2661 BFGS: 82 11:02:54 -57.249386 0.2482 BFGS: 83 11:02:54 -57.251420 0.2269 BFGS: 84 11:02:54 -57.253277 0.1983 BFGS: 85 11:02:54 -57.254775 0.1551 BFGS: 86 11:02:54 -57.255990 0.1170 BFGS: 87 11:02:54 -57.256968 0.0843 BFGS: 88 11:02:54 -57.257687 0.0461 BFGS: 89 11:02:54 -57.258166 0.0461 BFGS: 90 11:02:54 -57.258462 0.0457 BFGS: 91 11:02:54 -57.258796 0.0455 BFGS: 92 11:02:54 -57.259562 0.0835 BFGS: 93 11:02:54 -57.260415 0.1205 BFGS: 94 11:02:54 -57.263917 0.1683 BFGS: 95 11:02:54 -57.265386 0.2644 BFGS: 96 11:02:54 -57.266261 0.1695 BFGS: 97 11:02:55 -57.266958 0.1137 BFGS: 98 11:02:55 -57.267466 0.0543 BFGS: 99 11:02:55 -57.267917 0.1003 BFGS: 100 11:02:55 -57.268187 0.0950 BFGS: 101 11:02:55 -57.268174 0.0761 BFGS: 102 11:02:55 -57.268504 0.0437 BFGS: 103 11:02:55 -57.268629 0.0230 BFGS: 104 11:02:55 -57.268735 0.0396 BFGS: 105 11:02:55 -57.268864 0.0514 BFGS: 106 11:02:55 -57.269073 0.0703 BFGS: 107 11:02:55 -57.269204 0.0486 BFGS: 108 11:02:55 -57.269507 0.0855 BFGS: 109 11:02:56 -57.269651 0.0687 BFGS: 110 11:02:56 -57.270243 0.1323 BFGS: 111 11:02:56 -57.271219 0.1360 BFGS: 112 11:02:56 -57.273304 0.1355 BFGS: 113 11:02:56 -57.275086 0.1164 BFGS: 114 11:02:56 -57.276208 0.1267 BFGS: 115 11:02:56 -57.276746 0.0864 BFGS: 116 11:02:56 -57.276830 0.0319 BFGS: 117 11:02:56 -57.276863 0.0218 BFGS: 118 11:02:56 -57.276874 0.0087 BFGS: 119 11:02:56 -57.276883 0.0065 BFGS: 120 11:02:56 -57.276896 0.0097 BFGS: 121 11:02:56 -57.276911 0.0132 BFGS: 122 11:02:56 -57.276924 0.0120 BFGS: 123 11:02:56 -57.276932 0.0086 BFGS: 124 11:02:57 -57.276936 0.0046 BFGS: 125 11:02:57 -57.276938 0.0023 BFGS: 126 11:02:57 -57.276939 0.0009 BFGS: 127 11:02:57 -57.276940 0.0005 BFGS: 128 11:02:57 -57.276940 0.0006 BFGS: 129 11:02:57 -57.276940 0.0007 BFGS: 130 11:02:58 -57.276940 0.0007 BFGS: 131 11:02:58 -57.276940 0.0007 BFGS: 132 11:02:58 -57.276940 0.0011 BFGS: 133 11:02:59 -57.276941 0.0017 BFGS: 134 11:02:59 -57.276943 0.0023 BFGS: 135 11:03:00 -57.276946 0.0030 BFGS: 136 11:03:00 -57.276950 0.0033 BFGS: 137 11:03:01 -57.276953 0.0023 BFGS: 138 11:03:01 -57.276953 0.0010 BFGS: 139 11:03:02 -57.276953 0.0003 BFGS: 140 11:03:02 -57.276953 0.0001 BFGS: 141 11:03:02 -57.276953 0.0001 BFGS: 142 11:03:03 -57.276953 0.0000 BFGS: 143 11:03:03 -57.276953 0.0000 BFGS: 144 11:03:04 -57.276953 0.0000 BFGS: 145 11:03:04 -57.276953 0.0000 BFGS: 146 11:03:04 -57.276953 0.0000 BFGS: 147 11:03:05 -57.276953 0.0000 BFGS: 148 11:03:05 -57.276953 0.0000 BFGS: 149 11:03:06 -57.276953 0.0000 BFGS: 150 11:03:06 -57.276953 0.0000 BFGS: 151 11:03:06 -57.276953 0.0000 BFGS: 152 11:03:07 -57.276953 0.0000 BFGS: 153 11:03:07 -57.276953 0.0000 BFGS: 154 11:03:07 -57.276953 0.0000 BFGS: 155 11:03:08 -57.276953 0.0000 BFGS: 156 11:03:08 -57.276953 0.0000 BFGS: 157 11:03:09 -57.276953 0.0000 BFGS: 158 11:03:09 -57.276953 0.0000 BFGS: 159 11:03:09 -57.276953 0.0000 BFGS: 160 11:03:10 -57.276953 0.0000 BFGS: 161 11:03:10 -57.276953 0.0000 BFGS: 162 11:03:10 -57.276953 0.0000 BFGS: 163 11:03:11 -57.276953 0.0000 BFGS: 164 11:03:11 -57.276953 0.0000 BFGS: 165 11:03:12 -57.276953 0.0000 BFGS: 166 11:03:12 -57.276953 0.0000 BFGS: 167 11:03:12 -57.276953 0.0000 BFGS: 168 11:03:13 -57.276953 0.0000 BFGS: 169 11:03:13 -57.276953 0.0000 BFGS: 170 11:03:13 -57.276953 0.0000 BFGS: 171 11:03:14 -57.276953 0.0000 BFGS: 172 11:03:14 -57.276953 0.0000 BFGS: 173 11:03:15 -57.276953 0.0000 BFGS: 174 11:03:15 -57.276953 0.0000 BFGS: 175 11:03:15 -57.276953 0.0000 BFGS: 176 11:03:16 -57.276953 0.0000 BFGS: 177 11:03:16 -57.276953 0.0000 BFGS: 178 11:03:17 -57.276953 0.0000 BFGS: 179 11:03:17 -57.276953 0.0000 BFGS: 180 11:03:17 -57.276953 0.0000 BFGS: 181 11:03:18 -57.276953 0.0000 BFGS: 182 11:03:18 -57.276953 0.0000 BFGS: 183 11:03:18 -57.276953 0.0000 BFGS: 184 11:03:19 -57.276953 0.0000 BFGS: 185 11:03:19 -57.276953 0.0000 BFGS: 186 11:03:19 -57.276953 0.0000 BFGS: 187 11:03:20 -57.276953 0.0000 BFGS: 188 11:03:20 -57.276953 0.0000 BFGS: 189 11:03:20 -57.276953 0.0000 BFGS: 190 11:03:21 -57.276953 0.0000 Minimization converged after 190 steps. Maximum force component: 3.632306427977524e-09 eV/Angstrom Maximum stress component: 3.666040331155078e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 8.13598471e-01 9.54973282e-01] [5.00000000e-01 1.86401529e-01 4.54973282e-01] [6.16297582e-33 5.90379471e-01 4.14255622e-01] [5.00000000e-01 4.09620529e-01 9.14255622e-01] [0.00000000e+00 1.09082008e-01 8.92376071e-01] [5.00000000e-01 8.90917992e-01 3.92376071e-01] [8.66701370e-01 9.26031912e-01 4.28032684e-01] [6.33298630e-01 7.39680877e-02 9.28032684e-01] [3.66701370e-01 7.39680877e-02 9.28032684e-01] [1.33298630e-01 9.26031912e-01 4.28032684e-01] [8.23850170e-01 6.60376341e-01 8.98309356e-01] [6.76149830e-01 3.39623659e-01 3.98309356e-01] [3.23850170e-01 3.39623659e-01 3.98309356e-01] [1.76149830e-01 6.60376341e-01 8.98309356e-01] [0.00000000e+00 8.19339267e-01 3.24710950e-01] [5.00000000e-01 1.80660733e-01 8.24710950e-01]] cellpar = Cell([5.78319481874573, 3.9864412596273833, 4.377999001047909]) forces = [[ 0.00000000e+00 -2.68510203e-10 1.52579266e-09] [ 0.00000000e+00 2.68510203e-10 1.52579266e-09] [ 0.00000000e+00 9.58854916e-11 2.23882544e-09] [ 2.28106815e-30 -9.58854916e-11 2.23882544e-09] [-1.78208449e-32 4.87223168e-10 -7.60206352e-10] [ 0.00000000e+00 -4.87223168e-10 -7.60206352e-10] [ 2.39174751e-11 -1.88134953e-09 -9.29004864e-11] [-2.39174751e-11 1.88134953e-09 -9.29004864e-11] [ 2.39174751e-11 1.88134953e-09 -9.29004864e-11] [-2.39174751e-11 -1.88134953e-09 -9.29004864e-11] [ 3.87423402e-10 7.85957311e-11 4.06856466e-10] [-3.87423402e-10 -7.85957311e-11 4.06856466e-10] [ 3.87423402e-10 -7.85957311e-11 4.06856466e-10] [-3.87423402e-10 7.85957311e-11 4.06856466e-10] [ 0.00000000e+00 2.59654649e-09 -3.63230643e-09] [ 8.55400556e-31 -2.59654649e-09 -3.63230643e-09]] stress = [3.66604033e-12 2.52833350e-12 3.26776871e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.565889684934925 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.82095887 0.99531916] [0. 0.56331613 0.34740753] [0. 0.06890103 0.96536255] [0.84644677 0.85111053 0.389289 ] [0.81423057 0.72029159 0.90032855] [0. 0.76655011 0.30167565]] spacegroup = 31 cell = [[5.4039, 0, 0], [0, 4.9139, 0], [0, 0, 5.1415]] ========================================= Step Time Energy fmax BFGS: 0 11:03:25 -55.497276 5.8604 BFGS: 1 11:03:25 -56.458893 8.0743 BFGS: 2 11:03:25 -55.204439 21.8082 BFGS: 3 11:03:25 -56.925374 2.4361 BFGS: 4 11:03:25 -57.023790 1.7395 BFGS: 5 11:03:25 -57.073290 0.5187 BFGS: 6 11:03:25 -57.075832 0.1153 BFGS: 7 11:03:25 -57.076542 0.1518 BFGS: 8 11:03:25 -57.077178 0.2036 BFGS: 9 11:03:25 -57.078017 0.1134 BFGS: 10 11:03:25 -57.080579 0.1856 BFGS: 11 11:03:25 -57.081940 0.2307 BFGS: 12 11:03:25 -57.084109 0.1660 BFGS: 13 11:03:25 -57.085113 0.0627 BFGS: 14 11:03:25 -57.085786 0.0621 BFGS: 15 11:03:25 -57.086590 0.1256 BFGS: 16 11:03:26 -57.088118 0.1900 BFGS: 17 11:03:26 -57.090333 0.2201 BFGS: 18 11:03:26 -57.092668 0.1519 BFGS: 19 11:03:26 -57.094211 0.0829 BFGS: 20 11:03:26 -57.095386 0.1130 BFGS: 21 11:03:26 -57.097255 0.2299 BFGS: 22 11:03:26 -57.101258 0.4194 BFGS: 23 11:03:26 -57.107640 0.5534 BFGS: 24 11:03:26 -57.116800 0.5483 BFGS: 25 11:03:26 -57.126559 0.3661 BFGS: 26 11:03:26 -57.132191 0.2038 BFGS: 27 11:03:26 -57.134810 0.0682 BFGS: 28 11:03:26 -57.134787 0.1442 BFGS: 29 11:03:26 -57.135419 0.0551 BFGS: 30 11:03:26 -57.135653 0.0568 BFGS: 31 11:03:26 -57.138506 0.2891 BFGS: 32 11:03:26 -57.141291 0.3830 BFGS: 33 11:03:27 -57.143469 0.3284 BFGS: 34 11:03:27 -57.144686 0.1357 BFGS: 35 11:03:27 -57.145007 0.0359 BFGS: 36 11:03:27 -57.145114 0.0864 BFGS: 37 11:03:27 -57.145271 0.0537 BFGS: 38 11:03:27 -57.146451 0.1066 BFGS: 39 11:03:27 -57.148225 0.2373 BFGS: 40 11:03:27 -57.151374 0.3546 BFGS: 41 11:03:27 -57.154454 0.4145 BFGS: 42 11:03:27 -57.157489 0.4419 BFGS: 43 11:03:27 -57.160454 0.4490 BFGS: 44 11:03:27 -57.163316 0.4430 BFGS: 45 11:03:27 -57.166052 0.4287 BFGS: 46 11:03:27 -57.168647 0.4094 BFGS: 47 11:03:27 -57.171095 0.3873 BFGS: 48 11:03:27 -57.173396 0.3640 BFGS: 49 11:03:27 -57.175553 0.3403 BFGS: 50 11:03:27 -57.177575 0.3169 BFGS: 51 11:03:27 -57.179469 0.2941 BFGS: 52 11:03:27 -57.181244 0.2720 BFGS: 53 11:03:28 -57.182908 0.2507 BFGS: 54 11:03:28 -57.184470 0.2300 BFGS: 55 11:03:28 -57.185936 0.2099 BFGS: 56 11:03:28 -57.187314 0.1904 BFGS: 57 11:03:28 -57.188610 0.1711 BFGS: 58 11:03:28 -57.189831 0.1521 BFGS: 59 11:03:28 -57.190981 0.1331 BFGS: 60 11:03:28 -57.192068 0.1136 BFGS: 61 11:03:28 -57.193094 0.0943 BFGS: 62 11:03:28 -57.194065 0.0740 BFGS: 63 11:03:28 -57.194981 0.0562 BFGS: 64 11:03:28 -57.195852 0.0501 BFGS: 65 11:03:28 -57.196681 0.0435 BFGS: 66 11:03:28 -57.197460 0.0410 BFGS: 67 11:03:28 -57.198197 0.0548 BFGS: 68 11:03:29 -57.198887 0.0819 BFGS: 69 11:03:29 -57.199536 0.1122 BFGS: 70 11:03:29 -57.200148 0.1428 BFGS: 71 11:03:29 -57.200737 0.1740 BFGS: 72 11:03:29 -57.201286 0.1731 BFGS: 73 11:03:29 -57.201817 0.2504 BFGS: 74 11:03:29 -57.202519 0.2386 BFGS: 75 11:03:29 -57.203667 0.2381 BFGS: 76 11:03:30 -57.204883 0.2443 BFGS: 77 11:03:30 -57.206637 0.1508 BFGS: 78 11:03:30 -57.208117 0.1492 BFGS: 79 11:03:30 -57.210482 0.0528 BFGS: 80 11:03:31 -57.211508 0.0924 BFGS: 81 11:03:31 -57.213100 0.0669 BFGS: 82 11:03:31 -57.213953 0.1612 BFGS: 83 11:03:32 -57.214741 0.1562 BFGS: 84 11:03:32 -57.215687 0.2739 BFGS: 85 11:03:32 -57.216256 0.1055 BFGS: 86 11:03:33 -57.216795 0.0831 BFGS: 87 11:03:33 -57.217745 0.0636 BFGS: 88 11:03:33 -57.218377 0.0777 BFGS: 89 11:03:33 -57.219580 0.0642 BFGS: 90 11:03:34 -57.220737 0.0495 BFGS: 91 11:03:34 -57.221946 0.0515 BFGS: 92 11:03:34 -57.223120 0.0538 BFGS: 93 11:03:34 -57.224360 0.0542 BFGS: 94 11:03:34 -57.225544 0.0731 BFGS: 95 11:03:34 -57.226914 0.0924 BFGS: 96 11:03:35 -57.228005 0.1027 BFGS: 97 11:03:35 -57.229478 0.1008 BFGS: 98 11:03:35 -57.230737 0.1170 BFGS: 99 11:03:35 -57.232519 0.1142 BFGS: 100 11:03:35 -57.233636 0.0773 BFGS: 101 11:03:36 -57.234554 0.0691 BFGS: 102 11:03:36 -57.235058 0.0949 BFGS: 103 11:03:36 -57.235795 0.1301 BFGS: 104 11:03:37 -57.236680 0.1909 BFGS: 105 11:03:37 -57.238142 0.2041 BFGS: 106 11:03:37 -57.240590 0.1708 BFGS: 107 11:03:37 -57.243338 0.1424 BFGS: 108 11:03:37 -57.245949 0.1333 BFGS: 109 11:03:38 -57.249726 0.2096 BFGS: 110 11:03:38 -57.252207 0.1410 BFGS: 111 11:03:38 -57.254907 0.1662 BFGS: 112 11:03:38 -57.257226 0.1525 BFGS: 113 11:03:38 -57.259285 0.1552 BFGS: 114 11:03:38 -57.261184 0.1365 BFGS: 115 11:03:38 -57.262929 0.1454 BFGS: 116 11:03:39 -57.264580 0.1200 BFGS: 117 11:03:39 -57.266105 0.1179 BFGS: 118 11:03:40 -57.267572 0.1044 BFGS: 119 11:03:40 -57.268964 0.0968 BFGS: 120 11:03:40 -57.270285 0.0864 BFGS: 121 11:03:41 -57.271530 0.0843 BFGS: 122 11:03:41 -57.272675 0.0728 BFGS: 123 11:03:42 -57.273733 0.0728 BFGS: 124 11:03:42 -57.274620 0.0462 BFGS: 125 11:03:42 -57.275405 0.0775 BFGS: 126 11:03:42 -57.275913 0.0555 BFGS: 127 11:03:42 -57.276214 0.0665 BFGS: 128 11:03:42 -57.276453 0.0400 BFGS: 129 11:03:42 -57.276658 0.0388 BFGS: 130 11:03:42 -57.276704 0.0159 BFGS: 131 11:03:42 -57.276736 0.0130 BFGS: 132 11:03:42 -57.276760 0.0074 BFGS: 133 11:03:42 -57.276774 0.0073 BFGS: 134 11:03:42 -57.276779 0.0051 BFGS: 135 11:03:42 -57.276783 0.0041 BFGS: 136 11:03:43 -57.276786 0.0047 BFGS: 137 11:03:43 -57.276788 0.0063 BFGS: 138 11:03:43 -57.276790 0.0063 BFGS: 139 11:03:43 -57.276793 0.0046 BFGS: 140 11:03:43 -57.276797 0.0073 BFGS: 141 11:03:43 -57.276803 0.0103 BFGS: 142 11:03:43 -57.276809 0.0125 BFGS: 143 11:03:43 -57.276814 0.0167 BFGS: 144 11:03:43 -57.276819 0.0180 BFGS: 145 11:03:43 -57.276827 0.0170 BFGS: 146 11:03:44 -57.276843 0.0135 BFGS: 147 11:03:44 -57.276873 0.0158 BFGS: 148 11:03:44 -57.276912 0.0166 BFGS: 149 11:03:44 -57.276939 0.0079 BFGS: 150 11:03:45 -57.276948 0.0016 BFGS: 151 11:03:45 -57.276951 0.0004 BFGS: 152 11:03:45 -57.276952 0.0002 BFGS: 153 11:03:45 -57.276952 0.0001 BFGS: 154 11:03:46 -57.276952 0.0001 BFGS: 155 11:03:46 -57.276952 0.0001 BFGS: 156 11:03:47 -57.276952 0.0003 BFGS: 157 11:03:47 -57.276952 0.0005 BFGS: 158 11:03:47 -57.276952 0.0008 BFGS: 159 11:03:47 -57.276952 0.0012 BFGS: 160 11:03:47 -57.276953 0.0013 BFGS: 161 11:03:47 -57.276953 0.0009 BFGS: 162 11:03:47 -57.276953 0.0003 BFGS: 163 11:03:47 -57.276953 0.0000 BFGS: 164 11:03:48 -57.276953 0.0000 BFGS: 165 11:03:48 -57.276953 0.0000 BFGS: 166 11:03:48 -57.276953 0.0000 BFGS: 167 11:03:48 -57.276953 0.0000 BFGS: 168 11:03:48 -57.276953 0.0000 BFGS: 169 11:03:48 -57.276953 0.0000 BFGS: 170 11:03:48 -57.276953 0.0000 BFGS: 171 11:03:48 -57.276953 0.0000 BFGS: 172 11:03:48 -57.276953 0.0000 BFGS: 173 11:03:48 -57.276953 0.0000 BFGS: 174 11:03:48 -57.276953 0.0000 BFGS: 175 11:03:48 -57.276953 0.0000 BFGS: 176 11:03:48 -57.276953 0.0000 BFGS: 177 11:03:48 -57.276953 0.0000 BFGS: 178 11:03:49 -57.276953 0.0000 BFGS: 179 11:03:49 -57.276953 0.0000 BFGS: 180 11:03:49 -57.276953 0.0000 BFGS: 181 11:03:49 -57.276953 0.0000 BFGS: 182 11:03:49 -57.276953 0.0000 BFGS: 183 11:03:49 -57.276953 0.0000 BFGS: 184 11:03:49 -57.276953 0.0000 BFGS: 185 11:03:49 -57.276953 0.0000 BFGS: 186 11:03:49 -57.276953 0.0000 BFGS: 187 11:03:49 -57.276953 0.0000 BFGS: 188 11:03:49 -57.276953 0.0000 BFGS: 189 11:03:49 -57.276953 0.0000 BFGS: 190 11:03:49 -57.276953 0.0000 BFGS: 191 11:03:49 -57.276953 0.0000 Minimization converged after 191 steps. Maximum force component: 7.537610693201228e-09 eV/Angstrom Maximum stress component: 4.121675010038683e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0. 0.81359847 0.94872328] [0.5 0.18640153 0.44872328] [0. 0.59037947 0.40800562] [0.5 0.40962053 0.90800562] [0. 0.10908201 0.88612607] [0.5 0.89091799 0.38612607] [0.86670137 0.92603191 0.42178268] [0.63329863 0.07396809 0.92178268] [0.36670137 0.07396809 0.92178268] [0.13329863 0.92603191 0.42178268] [0.82385017 0.66037634 0.89205935] [0.67614983 0.33962366 0.39205935] [0.32385017 0.33962366 0.39205935] [0.17614983 0.66037634 0.89205935] [0. 0.81933927 0.31846095] [0.5 0.18066073 0.81846095]] cellpar = Cell([5.783194822151306, 3.9864412597932795, 4.377999001288153]) forces = [[ 0.00000000e+00 5.00103748e-09 7.53761069e-09] [ 0.00000000e+00 -5.00103748e-09 7.53761069e-09] [ 0.00000000e+00 7.05986716e-09 -5.31158351e-09] [ 0.00000000e+00 -7.05986716e-09 -5.31158351e-09] [ 0.00000000e+00 -4.37657162e-09 3.27760759e-09] [ 0.00000000e+00 4.37657162e-09 3.27760759e-09] [ 5.31882238e-09 -3.57740146e-09 -5.68183730e-09] [-5.31882238e-09 3.57740146e-09 -5.68183730e-09] [ 5.31882238e-09 3.57740146e-09 -5.68183730e-09] [-5.31882238e-09 -3.57740146e-09 -5.68183730e-09] [-1.47032978e-09 -1.13701723e-09 6.97449076e-10] [ 1.47032978e-09 1.13701723e-09 6.97449076e-10] [-1.47032978e-09 1.13701723e-09 6.97449076e-10] [ 1.47032978e-09 -1.13701723e-09 6.97449076e-10] [ 0.00000000e+00 -7.47905006e-10 4.46513525e-09] [ 0.00000000e+00 7.47905006e-10 4.46513525e-09]] stress = [9.11769966e-11 2.73311244e-10 4.12167501e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.5658896849430453 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'H', 'H', 'H', 'N'] representative atom coordinates = [[0. 0.83111702 0.007388 ] [0. 0.55243661 0.34592823] [0. 0.08574537 0.98352483] [0.85089918 0.84428987 0.3991179 ] [0.82011673 0.72963395 0.91141644] [0. 0.76210457 0.30919025]] spacegroup = 31 cell = [[5.5724, 0, 0], [0, 4.7991, 0], [0, 0, 5.1838]] ========================================= Step Time Energy fmax BFGS: 0 11:03:53 -55.549657 5.9297 BFGS: 1 11:03:54 -56.470964 7.8745 BFGS: 2 11:03:54 -55.309618 21.0896 BFGS: 3 11:03:54 -56.927541 2.4641 BFGS: 4 11:03:55 -57.022778 1.7378 BFGS: 5 11:03:55 -57.070741 0.5192 BFGS: 6 11:03:55 -57.072292 0.3223 BFGS: 7 11:03:55 -57.073433 0.2342 BFGS: 8 11:03:56 -57.074168 0.0648 BFGS: 9 11:03:56 -57.074664 0.0672 BFGS: 10 11:03:56 -57.075689 0.1718 BFGS: 11 11:03:56 -57.076981 0.2209 BFGS: 12 11:03:56 -57.078902 0.1911 BFGS: 13 11:03:57 -57.080855 0.1371 BFGS: 14 11:03:57 -57.082163 0.0724 BFGS: 15 11:03:57 -57.082739 0.0532 BFGS: 16 11:03:58 -57.083201 0.0503 BFGS: 17 11:03:58 -57.084130 0.1149 BFGS: 18 11:03:58 -57.086159 0.2247 BFGS: 19 11:03:58 -57.090756 0.3625 BFGS: 20 11:03:59 -57.095399 0.4014 BFGS: 21 11:03:59 -57.100304 0.3896 BFGS: 22 11:04:00 -57.105345 0.3428 BFGS: 23 11:04:00 -57.110397 0.3136 BFGS: 24 11:04:00 -57.115387 0.3199 BFGS: 25 11:04:00 -57.120341 0.2871 BFGS: 26 11:04:01 -57.125642 0.2010 BFGS: 27 11:04:01 -57.130945 0.1960 BFGS: 28 11:04:01 -57.136466 0.3665 BFGS: 29 11:04:01 -57.144599 0.4115 BFGS: 30 11:04:02 -57.150756 0.3242 BFGS: 31 11:04:02 -57.153076 0.1146 BFGS: 32 11:04:02 -57.153295 0.0384 BFGS: 33 11:04:02 -57.153477 0.0410 BFGS: 34 11:04:02 -57.153754 0.1030 BFGS: 35 11:04:02 -57.154245 0.1612 BFGS: 36 11:04:02 -57.155331 0.2218 BFGS: 37 11:04:02 -57.157145 0.2555 BFGS: 38 11:04:02 -57.159255 0.2572 BFGS: 39 11:04:02 -57.161590 0.2390 BFGS: 40 11:04:02 -57.164041 0.2080 BFGS: 41 11:04:03 -57.166519 0.1939 BFGS: 42 11:04:03 -57.168955 0.1634 BFGS: 43 11:04:03 -57.171254 0.1646 BFGS: 44 11:04:03 -57.173060 0.1086 BFGS: 45 11:04:03 -57.173594 0.0650 BFGS: 46 11:04:03 -57.174360 0.0804 BFGS: 47 11:04:03 -57.175641 0.1802 BFGS: 48 11:04:03 -57.176703 0.1776 BFGS: 49 11:04:03 -57.177960 0.2184 BFGS: 50 11:04:03 -57.179178 0.2217 BFGS: 51 11:04:03 -57.180506 0.2477 BFGS: 52 11:04:03 -57.181815 0.2513 BFGS: 53 11:04:04 -57.183230 0.2732 BFGS: 54 11:04:04 -57.184632 0.2719 BFGS: 55 11:04:04 -57.186198 0.2943 BFGS: 56 11:04:04 -57.187593 0.2882 BFGS: 57 11:04:04 -57.189620 0.3040 BFGS: 58 11:04:04 -57.191826 0.2837 BFGS: 59 11:04:04 -57.194496 0.2360 BFGS: 60 11:04:04 -57.197464 0.1200 BFGS: 61 11:04:04 -57.198880 0.1557 BFGS: 62 11:04:04 -57.200059 0.0815 BFGS: 63 11:04:04 -57.201259 0.0765 BFGS: 64 11:04:04 -57.201982 0.0967 BFGS: 65 11:04:04 -57.204192 0.0905 BFGS: 66 11:04:04 -57.207739 0.1680 BFGS: 67 11:04:04 -57.210368 0.2177 BFGS: 68 11:04:04 -57.212913 0.2447 BFGS: 69 11:04:05 -57.215471 0.2623 BFGS: 70 11:04:05 -57.218038 0.2743 BFGS: 71 11:04:05 -57.220630 0.2825 BFGS: 72 11:04:05 -57.223142 0.2893 BFGS: 73 11:04:05 -57.225759 0.2876 BFGS: 74 11:04:05 -57.228314 0.2824 BFGS: 75 11:04:05 -57.230812 0.2699 BFGS: 76 11:04:05 -57.232748 0.2530 BFGS: 77 11:04:05 -57.234370 0.2511 BFGS: 78 11:04:05 -57.236119 0.1638 BFGS: 79 11:04:05 -57.237016 0.1771 BFGS: 80 11:04:05 -57.237683 0.1246 BFGS: 81 11:04:05 -57.238215 0.1002 BFGS: 82 11:04:05 -57.239051 0.0695 BFGS: 83 11:04:05 -57.239507 0.0627 BFGS: 84 11:04:06 -57.239880 0.0511 BFGS: 85 11:04:06 -57.240215 0.1022 BFGS: 86 11:04:06 -57.240611 0.0989 BFGS: 87 11:04:06 -57.241082 0.0761 BFGS: 88 11:04:06 -57.241684 0.0589 BFGS: 89 11:04:06 -57.242535 0.0907 BFGS: 90 11:04:06 -57.243936 0.1473 BFGS: 91 11:04:06 -57.246410 0.2237 BFGS: 92 11:04:06 -57.249234 0.3736 BFGS: 93 11:04:06 -57.252173 0.4058 BFGS: 94 11:04:06 -57.255270 0.4120 BFGS: 95 11:04:06 -57.258427 0.4023 BFGS: 96 11:04:06 -57.261237 0.3870 BFGS: 97 11:04:06 -57.263603 0.3022 BFGS: 98 11:04:06 -57.265801 0.2776 BFGS: 99 11:04:07 -57.267430 0.1847 BFGS: 100 11:04:07 -57.268808 0.1541 BFGS: 101 11:04:07 -57.269794 0.0810 BFGS: 102 11:04:07 -57.270497 0.0841 BFGS: 103 11:04:08 -57.270952 0.0295 BFGS: 104 11:04:08 -57.271120 0.0903 BFGS: 105 11:04:08 -57.271233 0.0327 BFGS: 106 11:04:09 -57.271311 0.0439 BFGS: 107 11:04:09 -57.271220 0.0273 BFGS: 108 11:04:09 -57.271398 0.0260 BFGS: 109 11:04:10 -57.271431 0.0232 BFGS: 110 11:04:10 -57.271405 0.0189 BFGS: 111 11:04:10 -57.271450 0.0202 BFGS: 112 11:04:11 -57.271557 0.0201 BFGS: 113 11:04:11 -57.271630 0.0177 BFGS: 114 11:04:11 -57.272016 0.0744 BFGS: 115 11:04:12 -57.272204 0.0897 BFGS: 116 11:04:12 -57.272854 0.1198 BFGS: 117 11:04:12 -57.273524 0.1233 BFGS: 118 11:04:13 -57.274234 0.1118 BFGS: 119 11:04:13 -57.274956 0.0970 BFGS: 120 11:04:13 -57.275616 0.0813 BFGS: 121 11:04:13 -57.276027 0.0443 BFGS: 122 11:04:14 -57.276365 0.0553 BFGS: 123 11:04:14 -57.276687 0.0296 BFGS: 124 11:04:14 -57.276729 0.0089 BFGS: 125 11:04:14 -57.276765 0.0226 BFGS: 126 11:04:15 -57.276776 0.0155 BFGS: 127 11:04:15 -57.276779 0.0062 BFGS: 128 11:04:15 -57.276781 0.0023 BFGS: 129 11:04:16 -57.276784 0.0046 BFGS: 130 11:04:16 -57.276787 0.0046 BFGS: 131 11:04:16 -57.276789 0.0026 BFGS: 132 11:04:17 -57.276790 0.0021 BFGS: 133 11:04:17 -57.276791 0.0018 BFGS: 134 11:04:17 -57.276793 0.0032 BFGS: 135 11:04:17 -57.276795 0.0048 BFGS: 136 11:04:17 -57.276799 0.0066 BFGS: 137 11:04:17 -57.276808 0.0098 BFGS: 138 11:04:17 -57.276826 0.0156 BFGS: 139 11:04:17 -57.276857 0.0218 BFGS: 140 11:04:18 -57.276899 0.0240 BFGS: 141 11:04:18 -57.276938 0.0142 BFGS: 142 11:04:18 -57.276951 0.0019 BFGS: 143 11:04:18 -57.276952 0.0009 BFGS: 144 11:04:18 -57.276953 0.0004 BFGS: 145 11:04:18 -57.276953 0.0001 BFGS: 146 11:04:18 -57.276953 0.0000 BFGS: 147 11:04:18 -57.276953 0.0000 BFGS: 148 11:04:18 -57.276953 0.0000 BFGS: 149 11:04:19 -57.276953 0.0000 BFGS: 150 11:04:19 -57.276953 0.0000 BFGS: 151 11:04:19 -57.276953 0.0000 BFGS: 152 11:04:19 -57.276953 0.0000 BFGS: 153 11:04:19 -57.276953 0.0000 BFGS: 154 11:04:19 -57.276953 0.0000 BFGS: 155 11:04:19 -57.276953 0.0000 BFGS: 156 11:04:19 -57.276953 0.0000 BFGS: 157 11:04:19 -57.276953 0.0000 BFGS: 158 11:04:19 -57.276953 0.0000 BFGS: 159 11:04:19 -57.276953 0.0000 BFGS: 160 11:04:19 -57.276953 0.0000 BFGS: 161 11:04:19 -57.276953 0.0000 BFGS: 162 11:04:20 -57.276953 0.0000 BFGS: 163 11:04:20 -57.276953 0.0000 BFGS: 164 11:04:20 -57.276953 0.0000 Minimization converged after 164 steps. Maximum force component: 8.049257603589907e-09 eV/Angstrom Maximum stress component: 1.7868285154573191e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N'] basis = [[0.00000000e+00 8.13598471e-01 9.58485780e-01] [5.00000000e-01 1.86401529e-01 4.58485780e-01] [3.08148791e-33 5.90379471e-01 4.17768120e-01] [5.00000000e-01 4.09620529e-01 9.17768120e-01] [0.00000000e+00 1.09082008e-01 8.95888569e-01] [5.00000000e-01 8.90917992e-01 3.95888569e-01] [8.66701370e-01 9.26031913e-01 4.31545182e-01] [6.33298630e-01 7.39680871e-02 9.31545182e-01] [3.66701370e-01 7.39680871e-02 9.31545182e-01] [1.33298630e-01 9.26031913e-01 4.31545182e-01] [8.23850170e-01 6.60376342e-01 9.01821854e-01] [6.76149830e-01 3.39623658e-01 4.01821854e-01] [3.23850170e-01 3.39623658e-01 4.01821854e-01] [1.76149830e-01 6.60376342e-01 9.01821854e-01] [0.00000000e+00 8.19339267e-01 3.28223448e-01] [5.00000000e-01 1.80660733e-01 8.28223448e-01]] cellpar = Cell([5.783194834483228, 3.986441258512734, 4.3779990067842895]) forces = [[ 0.00000000e+00 1.70314064e-09 -8.04925760e-09] [ 2.28106816e-30 -1.70314064e-09 -8.04925760e-09] [ 2.28106816e-30 6.39832068e-09 -4.78973656e-10] [-4.56213631e-30 -6.39832068e-09 -4.78973656e-10] [ 0.00000000e+00 -1.01841480e-09 3.72279943e-10] [ 0.00000000e+00 1.01841480e-09 3.72279943e-10] [ 1.36322877e-09 -2.21332506e-09 2.63166642e-10] [-1.36322877e-09 2.21332506e-09 2.63166642e-10] [ 1.36322877e-09 2.21332506e-09 2.63166642e-10] [-1.36322877e-09 -2.21332506e-09 2.63166642e-10] [ 1.04527874e-09 -1.41809859e-10 3.91089838e-10] [-1.04527874e-09 1.41809859e-10 3.91089838e-10] [ 1.04527874e-09 1.41809859e-10 3.91089838e-10] [-1.04527874e-09 -1.41809859e-10 3.91089838e-10] [ 0.00000000e+00 -1.13335306e-09 6.84743876e-09] [ 0.00000000e+00 1.13335306e-09 6.84743876e-09]] stress = [ 1.78682852e-10 1.77463422e-10 -1.07658077e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.565889684823738 =============================================== Parameter sets [0, 1, 2, 3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0