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 16:18:02 -55.263022 5.628598 BFGS: 1 16:18:02 -56.491207 7.656199 BFGS: 2 16:18:03 -54.503091 26.734661 BFGS: 3 16:18:03 -56.817154 3.769693 BFGS: 4 16:18:03 -56.939237 2.630934 BFGS: 5 16:18:03 -57.010728 1.334546 BFGS: 6 16:18:03 -57.021638 0.883808 BFGS: 7 16:18:03 -57.032463 0.354563 BFGS: 8 16:18:03 -57.034083 0.110972 BFGS: 9 16:18:03 -57.035210 0.093262 BFGS: 10 16:18:03 -57.038162 0.159450 BFGS: 11 16:18:03 -57.039935 0.148562 BFGS: 12 16:18:03 -57.041704 0.086412 BFGS: 13 16:18:03 -57.042786 0.091241 BFGS: 14 16:18:03 -57.043462 0.068406 BFGS: 15 16:18:03 -57.044001 0.062748 BFGS: 16 16:18:03 -57.044800 0.077793 BFGS: 17 16:18:03 -57.045998 0.151989 BFGS: 18 16:18:03 -57.047347 0.156418 BFGS: 19 16:18:03 -57.048014 0.084353 BFGS: 20 16:18:03 -57.048596 0.053577 BFGS: 21 16:18:03 -57.049052 0.085464 BFGS: 22 16:18:03 -57.050804 0.417294 BFGS: 23 16:18:03 -57.053161 0.417765 BFGS: 24 16:18:03 -57.059944 0.412604 BFGS: 25 16:18:03 -57.065334 0.379245 BFGS: 26 16:18:03 -57.069769 0.146016 BFGS: 27 16:18:03 -57.071543 0.091506 BFGS: 28 16:18:03 -57.072332 0.243231 BFGS: 29 16:18:03 -57.073135 0.120397 BFGS: 30 16:18:04 -57.073973 0.060559 BFGS: 31 16:18:04 -57.075089 0.128768 BFGS: 32 16:18:04 -57.076007 0.164106 BFGS: 33 16:18:04 -57.079037 0.231479 BFGS: 34 16:18:04 -57.083324 0.275902 BFGS: 35 16:18:04 -57.087555 0.255168 BFGS: 36 16:18:04 -57.091222 0.138897 BFGS: 37 16:18:04 -57.092573 0.190323 BFGS: 38 16:18:04 -57.092936 0.045275 BFGS: 39 16:18:04 -57.093216 0.040432 BFGS: 40 16:18:04 -57.093860 0.039143 BFGS: 41 16:18:04 -57.095068 0.082194 BFGS: 42 16:18:04 -57.096490 0.134986 BFGS: 43 16:18:04 -57.099124 0.226812 BFGS: 44 16:18:04 -57.101320 0.296092 BFGS: 45 16:18:04 -57.103353 0.273959 BFGS: 46 16:18:04 -57.105175 0.091086 BFGS: 47 16:18:05 -57.106026 0.045624 BFGS: 48 16:18:05 -57.106429 0.116882 BFGS: 49 16:18:05 -57.105812 0.337486 BFGS: 50 16:18:05 -57.106920 0.064252 BFGS: 51 16:18:05 -57.106980 0.095185 BFGS: 52 16:18:05 -57.108043 0.141450 BFGS: 53 16:18:05 -57.109336 0.052219 BFGS: 54 16:18:05 -57.111125 0.079468 BFGS: 55 16:18:05 -57.113364 0.129469 BFGS: 56 16:18:05 -57.115972 0.165783 BFGS: 57 16:18:05 -57.118858 0.188319 BFGS: 58 16:18:05 -57.121937 0.199276 BFGS: 59 16:18:06 -57.125130 0.201449 BFGS: 60 16:18:06 -57.128362 0.197647 BFGS: 61 16:18:06 -57.131576 0.190063 BFGS: 62 16:18:06 -57.134730 0.180076 BFGS: 63 16:18:06 -57.137752 0.173137 BFGS: 64 16:18:06 -57.140715 0.160267 BFGS: 65 16:18:06 -57.143552 0.147822 BFGS: 66 16:18:07 -57.146257 0.133961 BFGS: 67 16:18:07 -57.148816 0.119740 BFGS: 68 16:18:07 -57.151219 0.104822 BFGS: 69 16:18:07 -57.153457 0.089712 BFGS: 70 16:18:07 -57.155521 0.074626 BFGS: 71 16:18:07 -57.157401 0.060515 BFGS: 72 16:18:07 -57.159067 0.049089 BFGS: 73 16:18:08 -57.160695 0.050092 BFGS: 74 16:18:08 -57.161938 0.049700 BFGS: 75 16:18:08 -57.162950 0.068411 BFGS: 76 16:18:08 -57.163691 0.077448 BFGS: 77 16:18:08 -57.164217 0.111227 BFGS: 78 16:18:09 -57.164487 0.093532 BFGS: 79 16:18:09 -57.164704 0.122549 BFGS: 80 16:18:09 -57.165262 0.140362 BFGS: 81 16:18:09 -57.166085 0.128104 BFGS: 82 16:18:09 -57.166606 0.086641 BFGS: 83 16:18:09 -57.167198 0.026353 BFGS: 84 16:18:09 -57.167341 0.026948 BFGS: 85 16:18:09 -57.168047 0.166734 BFGS: 86 16:18:10 -57.168578 0.224949 BFGS: 87 16:18:10 -57.170617 0.341314 BFGS: 88 16:18:10 -57.172735 0.398084 BFGS: 89 16:18:10 -57.174989 0.421992 BFGS: 90 16:18:10 -57.177262 0.414853 BFGS: 91 16:18:10 -57.179556 0.395676 BFGS: 92 16:18:10 -57.181808 0.356465 BFGS: 93 16:18:10 -57.184064 0.327660 BFGS: 94 16:18:11 -57.186251 0.272153 BFGS: 95 16:18:11 -57.188496 0.260037 BFGS: 96 16:18:11 -57.190595 0.198041 BFGS: 97 16:18:11 -57.192795 0.190819 BFGS: 98 16:18:11 -57.194730 0.154933 BFGS: 99 16:18:12 -57.196892 0.132978 BFGS: 100 16:18:12 -57.199128 0.124145 BFGS: 101 16:18:12 -57.201414 0.100258 BFGS: 102 16:18:12 -57.203692 0.089102 BFGS: 103 16:18:13 -57.205944 0.052269 BFGS: 104 16:18:13 -57.207963 0.046819 BFGS: 105 16:18:13 -57.209745 0.070918 BFGS: 106 16:18:13 -57.210550 0.140970 BFGS: 107 16:18:14 -57.210877 0.153889 BFGS: 108 16:18:14 -57.211273 0.125553 BFGS: 109 16:18:14 -57.211902 0.059908 BFGS: 110 16:18:14 -57.212089 0.085953 BFGS: 111 16:18:14 -57.212369 0.078853 BFGS: 112 16:18:15 -57.213052 0.060794 BFGS: 113 16:18:15 -57.213940 0.092497 BFGS: 114 16:18:15 -57.215853 0.207626 BFGS: 115 16:18:15 -57.218803 0.338012 BFGS: 116 16:18:15 -57.221745 0.429931 BFGS: 117 16:18:16 -57.224963 0.492384 BFGS: 118 16:18:16 -57.228778 0.536703 BFGS: 119 16:18:16 -57.233098 0.561359 BFGS: 120 16:18:16 -57.237549 0.568517 BFGS: 121 16:18:16 -57.241986 0.560319 BFGS: 122 16:18:17 -57.246228 0.543527 BFGS: 123 16:18:17 -57.250325 0.514504 BFGS: 124 16:18:17 -57.253946 0.492392 BFGS: 125 16:18:17 -57.257484 0.441209 BFGS: 126 16:18:18 -57.260527 0.409431 BFGS: 127 16:18:18 -57.263344 0.366900 BFGS: 128 16:18:18 -57.265864 0.329725 BFGS: 129 16:18:18 -57.268086 0.290020 BFGS: 130 16:18:19 -57.270029 0.253694 BFGS: 131 16:18:19 -57.271669 0.216440 BFGS: 132 16:18:19 -57.273055 0.184179 BFGS: 133 16:18:19 -57.274139 0.150425 BFGS: 134 16:18:20 -57.274999 0.118671 BFGS: 135 16:18:20 -57.275448 0.101136 BFGS: 136 16:18:20 -57.275869 0.046648 BFGS: 137 16:18:20 -57.276095 0.096578 BFGS: 138 16:18:20 -57.276520 0.034583 BFGS: 139 16:18:21 -57.276663 0.023193 BFGS: 140 16:18:21 -57.276716 0.033785 BFGS: 141 16:18:21 -57.276756 0.010858 BFGS: 142 16:18:21 -57.276808 0.019200 BFGS: 143 16:18:22 -57.276835 0.023457 BFGS: 144 16:18:22 -57.276854 0.014698 BFGS: 145 16:18:22 -57.276858 0.007312 BFGS: 146 16:18:22 -57.276858 0.009479 BFGS: 147 16:18:22 -57.276858 0.011531 BFGS: 148 16:18:23 -57.276859 0.014984 BFGS: 149 16:18:23 -57.276864 0.015514 BFGS: 150 16:18:23 -57.276873 0.010848 BFGS: 151 16:18:23 -57.276881 0.004563 BFGS: 152 16:18:23 -57.276887 0.003597 BFGS: 153 16:18:24 -57.276889 0.003229 BFGS: 154 16:18:24 -57.276890 0.002478 BFGS: 155 16:18:24 -57.276891 0.002610 BFGS: 156 16:18:24 -57.276892 0.003263 BFGS: 157 16:18:25 -57.276892 0.003072 BFGS: 158 16:18:25 -57.276892 0.002559 BFGS: 159 16:18:25 -57.276893 0.002408 BFGS: 160 16:18:25 -57.276894 0.002396 BFGS: 161 16:18:26 -57.276896 0.002834 BFGS: 162 16:18:26 -57.276901 0.006318 BFGS: 163 16:18:26 -57.276912 0.010550 BFGS: 164 16:18:26 -57.276930 0.013142 BFGS: 165 16:18:26 -57.276947 0.011070 BFGS: 166 16:18:26 -57.276953 0.005469 BFGS: 167 16:18:27 -57.276954 0.001048 BFGS: 168 16:18:27 -57.276953 0.000080 BFGS: 169 16:18:27 -57.276953 0.000017 BFGS: 170 16:18:27 -57.276953 0.000004 BFGS: 171 16:18:27 -57.276953 0.000001 BFGS: 172 16:18:28 -57.276953 0.000000 BFGS: 173 16:18:28 -57.276953 0.000000 BFGS: 174 16:18:28 -57.276953 0.000000 BFGS: 175 16:18:28 -57.276953 0.000000 BFGS: 176 16:18:29 -57.276953 0.000000 BFGS: 177 16:18:29 -57.276953 0.000000 BFGS: 178 16:18:29 -57.276953 0.000000 BFGS: 179 16:18:30 -57.276953 0.000000 BFGS: 180 16:18:30 -57.276953 0.000000 BFGS: 181 16:18:30 -57.276953 0.000000 BFGS: 182 16:18:30 -57.276953 0.000000 BFGS: 183 16:18:31 -57.276953 0.000000 BFGS: 184 16:18:31 -57.276953 0.000000 BFGS: 185 16:18:31 -57.276953 0.000000 BFGS: 186 16:18:31 -57.276953 0.000000 BFGS: 187 16:18:32 -57.276953 0.000000 BFGS: 188 16:18:32 -57.276953 0.000000 BFGS: 189 16:18:32 -57.276953 0.000000 BFGS: 190 16:18:32 -57.276953 0.000000 BFGS: 191 16:18:33 -57.276953 0.000000 BFGS: 192 16:18:33 -57.276953 0.000000 BFGS: 193 16:18:33 -57.276953 0.000000 BFGS: 194 16:18:34 -57.276953 0.000000 BFGS: 195 16:18:34 -57.276953 0.000000 BFGS: 196 16:18:34 -57.276953 0.000000 BFGS: 197 16:18:35 -57.276953 0.000000 BFGS: 198 16:18:35 -57.276953 0.000000 BFGS: 199 16:18:35 -57.276953 0.000000 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 16:18:38 -55.544225 6.039470 BFGS: 1 16:18:39 -56.471641 7.804272 BFGS: 2 16:18:39 -55.369198 20.361844 BFGS: 3 16:18:39 -56.940591 2.460089 BFGS: 4 16:18:39 -57.039107 1.750716 BFGS: 5 16:18:40 -57.091236 0.488775 BFGS: 6 16:18:40 -57.094414 0.134791 BFGS: 7 16:18:40 -57.094576 0.229080 BFGS: 8 16:18:40 -57.095449 0.070065 BFGS: 9 16:18:40 -57.095830 0.058162 BFGS: 10 16:18:40 -57.096620 0.087783 BFGS: 11 16:18:40 -57.097549 0.116565 BFGS: 12 16:18:40 -57.098959 0.139925 BFGS: 13 16:18:40 -57.100338 0.108637 BFGS: 14 16:18:40 -57.101153 0.051080 BFGS: 15 16:18:41 -57.101472 0.032282 BFGS: 16 16:18:41 -57.101757 0.037683 BFGS: 17 16:18:41 -57.102310 0.089095 BFGS: 18 16:18:41 -57.103447 0.160222 BFGS: 19 16:18:41 -57.105887 0.244948 BFGS: 20 16:18:41 -57.108987 0.247221 BFGS: 21 16:18:41 -57.112122 0.180874 BFGS: 22 16:18:41 -57.115172 0.140927 BFGS: 23 16:18:41 -57.118132 0.160404 BFGS: 24 16:18:41 -57.121221 0.173065 BFGS: 25 16:18:41 -57.124314 0.295189 BFGS: 26 16:18:41 -57.130400 0.466862 BFGS: 27 16:18:41 -57.140605 0.566484 BFGS: 28 16:18:41 -57.153111 0.581944 BFGS: 29 16:18:41 -57.164974 0.149361 BFGS: 30 16:18:42 -57.167574 0.269858 BFGS: 31 16:18:42 -57.169143 0.105729 BFGS: 32 16:18:42 -57.169655 0.031498 BFGS: 33 16:18:42 -57.169844 0.035243 BFGS: 34 16:18:42 -57.170167 0.081327 BFGS: 35 16:18:42 -57.170681 0.127364 BFGS: 36 16:18:42 -57.172003 0.192571 BFGS: 37 16:18:42 -57.174017 0.235574 BFGS: 38 16:18:42 -57.176407 0.243592 BFGS: 39 16:18:42 -57.179082 0.218351 BFGS: 40 16:18:43 -57.181817 0.150008 BFGS: 41 16:18:43 -57.183539 0.043936 BFGS: 42 16:18:43 -57.183884 0.040794 BFGS: 43 16:18:43 -57.184217 0.043908 BFGS: 44 16:18:43 -57.184613 0.066312 BFGS: 45 16:18:43 -57.185726 0.112520 BFGS: 46 16:18:43 -57.187882 0.175791 BFGS: 47 16:18:43 -57.190198 0.210759 BFGS: 48 16:18:43 -57.192135 0.211053 BFGS: 49 16:18:44 -57.193909 0.193659 BFGS: 50 16:18:44 -57.195417 0.155905 BFGS: 51 16:18:44 -57.196541 0.114785 BFGS: 52 16:18:44 -57.197249 0.071877 BFGS: 53 16:18:44 -57.197566 0.056954 BFGS: 54 16:18:45 -57.197699 0.057807 BFGS: 55 16:18:45 -57.198090 0.058435 BFGS: 56 16:18:45 -57.198682 0.101689 BFGS: 57 16:18:46 -57.199416 0.072975 BFGS: 58 16:18:46 -57.200472 0.165471 BFGS: 59 16:18:46 -57.201340 0.123182 BFGS: 60 16:18:47 -57.202411 0.126850 BFGS: 61 16:18:47 -57.203591 0.124668 BFGS: 62 16:18:47 -57.204856 0.123141 BFGS: 63 16:18:47 -57.206259 0.127498 BFGS: 64 16:18:47 -57.207751 0.130057 BFGS: 65 16:18:48 -57.209367 0.137589 BFGS: 66 16:18:48 -57.211080 0.142450 BFGS: 67 16:18:48 -57.212905 0.154101 BFGS: 68 16:18:49 -57.214827 0.163472 BFGS: 69 16:18:49 -57.217207 0.212230 BFGS: 70 16:18:49 -57.219102 0.171456 BFGS: 71 16:18:49 -57.221788 0.240360 BFGS: 72 16:18:50 -57.224142 0.220708 BFGS: 73 16:18:50 -57.227118 0.260368 BFGS: 74 16:18:50 -57.229915 0.260670 BFGS: 75 16:18:50 -57.232616 0.284676 BFGS: 76 16:18:51 -57.235253 0.282200 BFGS: 77 16:18:51 -57.237781 0.297431 BFGS: 78 16:18:51 -57.240278 0.286214 BFGS: 79 16:18:52 -57.242661 0.287228 BFGS: 80 16:18:52 -57.244987 0.277202 BFGS: 81 16:18:52 -57.247234 0.266054 BFGS: 82 16:18:52 -57.249386 0.248194 BFGS: 83 16:18:52 -57.251420 0.226862 BFGS: 84 16:18:53 -57.253277 0.198293 BFGS: 85 16:18:53 -57.254775 0.155077 BFGS: 86 16:18:53 -57.255990 0.117040 BFGS: 87 16:18:53 -57.256968 0.084312 BFGS: 88 16:18:54 -57.257687 0.046087 BFGS: 89 16:18:54 -57.258166 0.046064 BFGS: 90 16:18:54 -57.258462 0.045676 BFGS: 91 16:18:55 -57.258796 0.045506 BFGS: 92 16:18:55 -57.259562 0.083501 BFGS: 93 16:18:55 -57.260415 0.120471 BFGS: 94 16:18:55 -57.263917 0.168302 BFGS: 95 16:18:55 -57.265386 0.264392 BFGS: 96 16:18:55 -57.266261 0.169532 BFGS: 97 16:18:55 -57.266958 0.113681 BFGS: 98 16:18:55 -57.267466 0.054335 BFGS: 99 16:18:56 -57.267917 0.100345 BFGS: 100 16:18:56 -57.268187 0.094986 BFGS: 101 16:18:56 -57.268174 0.076148 BFGS: 102 16:18:56 -57.268504 0.043675 BFGS: 103 16:18:56 -57.268629 0.022990 BFGS: 104 16:18:56 -57.268735 0.039553 BFGS: 105 16:18:57 -57.268864 0.051386 BFGS: 106 16:18:57 -57.269073 0.070303 BFGS: 107 16:18:57 -57.269204 0.048580 BFGS: 108 16:18:57 -57.269507 0.085473 BFGS: 109 16:18:58 -57.269651 0.068744 BFGS: 110 16:18:58 -57.270243 0.132330 BFGS: 111 16:18:58 -57.271219 0.135952 BFGS: 112 16:18:58 -57.273304 0.135472 BFGS: 113 16:18:59 -57.275086 0.116381 BFGS: 114 16:18:59 -57.276208 0.126668 BFGS: 115 16:18:59 -57.276746 0.086358 BFGS: 116 16:18:59 -57.276830 0.031928 BFGS: 117 16:19:00 -57.276863 0.021824 BFGS: 118 16:19:00 -57.276874 0.008716 BFGS: 119 16:19:00 -57.276883 0.006525 BFGS: 120 16:19:00 -57.276896 0.009732 BFGS: 121 16:19:01 -57.276911 0.013248 BFGS: 122 16:19:01 -57.276924 0.011980 BFGS: 123 16:19:01 -57.276932 0.008553 BFGS: 124 16:19:01 -57.276936 0.004609 BFGS: 125 16:19:02 -57.276938 0.002279 BFGS: 126 16:19:02 -57.276939 0.000898 BFGS: 127 16:19:02 -57.276940 0.000473 BFGS: 128 16:19:03 -57.276940 0.000635 BFGS: 129 16:19:03 -57.276940 0.000691 BFGS: 130 16:19:03 -57.276940 0.000677 BFGS: 131 16:19:03 -57.276940 0.000697 BFGS: 132 16:19:04 -57.276940 0.001108 BFGS: 133 16:19:04 -57.276941 0.001662 BFGS: 134 16:19:04 -57.276943 0.002334 BFGS: 135 16:19:04 -57.276946 0.002975 BFGS: 136 16:19:05 -57.276950 0.003341 BFGS: 137 16:19:05 -57.276953 0.002309 BFGS: 138 16:19:05 -57.276953 0.001017 BFGS: 139 16:19:06 -57.276953 0.000312 BFGS: 140 16:19:06 -57.276953 0.000136 BFGS: 141 16:19:06 -57.276953 0.000062 BFGS: 142 16:19:06 -57.276953 0.000019 BFGS: 143 16:19:06 -57.276953 0.000008 BFGS: 144 16:19:07 -57.276953 0.000001 BFGS: 145 16:19:07 -57.276953 0.000000 BFGS: 146 16:19:07 -57.276953 0.000000 BFGS: 147 16:19:07 -57.276953 0.000000 BFGS: 148 16:19:07 -57.276953 0.000000 BFGS: 149 16:19:08 -57.276953 0.000000 BFGS: 150 16:19:08 -57.276953 0.000000 BFGS: 151 16:19:08 -57.276953 0.000000 BFGS: 152 16:19:08 -57.276953 0.000000 BFGS: 153 16:19:09 -57.276953 0.000000 BFGS: 154 16:19:09 -57.276953 0.000000 BFGS: 155 16:19:09 -57.276953 0.000000 BFGS: 156 16:19:09 -57.276953 0.000000 BFGS: 157 16:19:10 -57.276953 0.000000 BFGS: 158 16:19:10 -57.276953 0.000000 BFGS: 159 16:19:10 -57.276953 0.000000 BFGS: 160 16:19:10 -57.276953 0.000000 BFGS: 161 16:19:11 -57.276953 0.000000 BFGS: 162 16:19:11 -57.276953 0.000000 BFGS: 163 16:19:11 -57.276953 0.000000 BFGS: 164 16:19:12 -57.276953 0.000000 BFGS: 165 16:19:12 -57.276953 0.000000 BFGS: 166 16:19:12 -57.276953 0.000000 BFGS: 167 16:19:13 -57.276953 0.000000 BFGS: 168 16:19:13 -57.276953 0.000000 BFGS: 169 16:19:13 -57.276953 0.000000 BFGS: 170 16:19:14 -57.276953 0.000000 BFGS: 171 16:19:14 -57.276953 0.000000 BFGS: 172 16:19:14 -57.276953 0.000000 BFGS: 173 16:19:15 -57.276953 0.000000 BFGS: 174 16:19:15 -57.276953 0.000000 BFGS: 175 16:19:15 -57.276953 0.000000 BFGS: 176 16:19:15 -57.276953 0.000000 BFGS: 177 16:19:16 -57.276953 0.000000 BFGS: 178 16:19:16 -57.276953 0.000000 BFGS: 179 16:19:16 -57.276953 0.000000 BFGS: 180 16:19:16 -57.276953 0.000000 BFGS: 181 16:19:16 -57.276953 0.000000 BFGS: 182 16:19:17 -57.276953 0.000000 BFGS: 183 16:19:17 -57.276953 0.000000 BFGS: 184 16:19:17 -57.276953 0.000000 BFGS: 185 16:19:17 -57.276953 0.000000 BFGS: 186 16:19:17 -57.276953 0.000000 BFGS: 187 16:19:18 -57.276953 0.000000 BFGS: 188 16:19:18 -57.276953 0.000000 BFGS: 189 16:19:18 -57.276953 0.000000 BFGS: 190 16:19:19 -57.276953 0.000000 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 16:19:23 -55.497276 5.860397 BFGS: 1 16:19:23 -56.458893 8.074256 BFGS: 2 16:19:23 -55.204439 21.808246 BFGS: 3 16:19:23 -56.925374 2.436104 BFGS: 4 16:19:24 -57.023790 1.739476 BFGS: 5 16:19:24 -57.073290 0.518734 BFGS: 6 16:19:24 -57.075832 0.115309 BFGS: 7 16:19:24 -57.076542 0.151828 BFGS: 8 16:19:24 -57.077178 0.203637 BFGS: 9 16:19:25 -57.078017 0.113384 BFGS: 10 16:19:25 -57.080579 0.185617 BFGS: 11 16:19:25 -57.081940 0.230656 BFGS: 12 16:19:25 -57.084109 0.165972 BFGS: 13 16:19:25 -57.085113 0.062651 BFGS: 14 16:19:25 -57.085786 0.062069 BFGS: 15 16:19:26 -57.086590 0.125564 BFGS: 16 16:19:26 -57.088118 0.190002 BFGS: 17 16:19:26 -57.090333 0.220054 BFGS: 18 16:19:26 -57.092668 0.151873 BFGS: 19 16:19:26 -57.094211 0.082891 BFGS: 20 16:19:27 -57.095386 0.113014 BFGS: 21 16:19:27 -57.097255 0.229908 BFGS: 22 16:19:27 -57.101258 0.419422 BFGS: 23 16:19:27 -57.107640 0.553429 BFGS: 24 16:19:27 -57.116800 0.548316 BFGS: 25 16:19:27 -57.126559 0.366113 BFGS: 26 16:19:27 -57.132191 0.203836 BFGS: 27 16:19:28 -57.134810 0.068169 BFGS: 28 16:19:28 -57.134787 0.144219 BFGS: 29 16:19:28 -57.135419 0.055114 BFGS: 30 16:19:28 -57.135653 0.056767 BFGS: 31 16:19:28 -57.138506 0.289134 BFGS: 32 16:19:29 -57.141291 0.382986 BFGS: 33 16:19:29 -57.143469 0.328422 BFGS: 34 16:19:29 -57.144686 0.135724 BFGS: 35 16:19:29 -57.145007 0.035863 BFGS: 36 16:19:30 -57.145114 0.086396 BFGS: 37 16:19:30 -57.145271 0.053718 BFGS: 38 16:19:30 -57.146451 0.106553 BFGS: 39 16:19:30 -57.148225 0.237311 BFGS: 40 16:19:30 -57.151374 0.354607 BFGS: 41 16:19:31 -57.154454 0.414487 BFGS: 42 16:19:31 -57.157489 0.441894 BFGS: 43 16:19:31 -57.160454 0.448969 BFGS: 44 16:19:31 -57.163316 0.442965 BFGS: 45 16:19:32 -57.166052 0.428670 BFGS: 46 16:19:32 -57.168647 0.409369 BFGS: 47 16:19:32 -57.171095 0.387306 BFGS: 48 16:19:32 -57.173396 0.363975 BFGS: 49 16:19:32 -57.175553 0.340330 BFGS: 50 16:19:33 -57.177575 0.316946 BFGS: 51 16:19:33 -57.179469 0.294137 BFGS: 52 16:19:33 -57.181244 0.272044 BFGS: 53 16:19:33 -57.182908 0.250687 BFGS: 54 16:19:33 -57.184470 0.230018 BFGS: 55 16:19:33 -57.185936 0.209948 BFGS: 56 16:19:34 -57.187314 0.190361 BFGS: 57 16:19:34 -57.188610 0.171118 BFGS: 58 16:19:34 -57.189831 0.152075 BFGS: 59 16:19:34 -57.190981 0.133074 BFGS: 60 16:19:34 -57.192068 0.113589 BFGS: 61 16:19:34 -57.193094 0.094281 BFGS: 62 16:19:34 -57.194065 0.074048 BFGS: 63 16:19:35 -57.194981 0.056154 BFGS: 64 16:19:35 -57.195852 0.050075 BFGS: 65 16:19:35 -57.196681 0.043549 BFGS: 66 16:19:35 -57.197460 0.040953 BFGS: 67 16:19:35 -57.198197 0.054822 BFGS: 68 16:19:36 -57.198887 0.081939 BFGS: 69 16:19:36 -57.199536 0.112243 BFGS: 70 16:19:36 -57.200148 0.142794 BFGS: 71 16:19:37 -57.200737 0.174007 BFGS: 72 16:19:37 -57.201286 0.173070 BFGS: 73 16:19:37 -57.201817 0.250387 BFGS: 74 16:19:37 -57.202519 0.238598 BFGS: 75 16:19:37 -57.203667 0.238124 BFGS: 76 16:19:38 -57.204883 0.244261 BFGS: 77 16:19:38 -57.206637 0.150777 BFGS: 78 16:19:38 -57.208117 0.149154 BFGS: 79 16:19:38 -57.210482 0.052827 BFGS: 80 16:19:38 -57.211508 0.092389 BFGS: 81 16:19:39 -57.213100 0.066888 BFGS: 82 16:19:39 -57.213953 0.161181 BFGS: 83 16:19:39 -57.214741 0.156161 BFGS: 84 16:19:39 -57.215687 0.273897 BFGS: 85 16:19:39 -57.216256 0.105550 BFGS: 86 16:19:39 -57.216795 0.083137 BFGS: 87 16:19:40 -57.217745 0.063587 BFGS: 88 16:19:40 -57.218377 0.077715 BFGS: 89 16:19:40 -57.219580 0.064220 BFGS: 90 16:19:40 -57.220737 0.049510 BFGS: 91 16:19:41 -57.221946 0.051536 BFGS: 92 16:19:41 -57.223120 0.053792 BFGS: 93 16:19:41 -57.224360 0.054241 BFGS: 94 16:19:41 -57.225544 0.073139 BFGS: 95 16:19:41 -57.226914 0.092380 BFGS: 96 16:19:42 -57.228005 0.102711 BFGS: 97 16:19:42 -57.229478 0.100801 BFGS: 98 16:19:42 -57.230737 0.117040 BFGS: 99 16:19:42 -57.232519 0.114224 BFGS: 100 16:19:43 -57.233636 0.077255 BFGS: 101 16:19:43 -57.234554 0.069055 BFGS: 102 16:19:43 -57.235058 0.094874 BFGS: 103 16:19:43 -57.235795 0.130126 BFGS: 104 16:19:43 -57.236680 0.190935 BFGS: 105 16:19:44 -57.238142 0.204051 BFGS: 106 16:19:44 -57.240590 0.170779 BFGS: 107 16:19:44 -57.243338 0.142439 BFGS: 108 16:19:44 -57.245949 0.133304 BFGS: 109 16:19:44 -57.249726 0.209575 BFGS: 110 16:19:45 -57.252207 0.141032 BFGS: 111 16:19:45 -57.254907 0.166214 BFGS: 112 16:19:45 -57.257226 0.152457 BFGS: 113 16:19:45 -57.259285 0.155178 BFGS: 114 16:19:45 -57.261184 0.136485 BFGS: 115 16:19:45 -57.262929 0.145441 BFGS: 116 16:19:45 -57.264580 0.119971 BFGS: 117 16:19:45 -57.266105 0.117941 BFGS: 118 16:19:45 -57.267572 0.104413 BFGS: 119 16:19:46 -57.268964 0.096758 BFGS: 120 16:19:46 -57.270285 0.086425 BFGS: 121 16:19:46 -57.271530 0.084336 BFGS: 122 16:19:46 -57.272675 0.072815 BFGS: 123 16:19:46 -57.273733 0.072789 BFGS: 124 16:19:47 -57.274620 0.046175 BFGS: 125 16:19:47 -57.275405 0.077523 BFGS: 126 16:19:47 -57.275913 0.055510 BFGS: 127 16:19:47 -57.276214 0.066544 BFGS: 128 16:19:48 -57.276453 0.040045 BFGS: 129 16:19:48 -57.276658 0.038801 BFGS: 130 16:19:48 -57.276704 0.015909 BFGS: 131 16:19:48 -57.276736 0.013048 BFGS: 132 16:19:48 -57.276760 0.007415 BFGS: 133 16:19:49 -57.276774 0.007325 BFGS: 134 16:19:49 -57.276779 0.005062 BFGS: 135 16:19:49 -57.276783 0.004064 BFGS: 136 16:19:50 -57.276786 0.004655 BFGS: 137 16:19:50 -57.276788 0.006258 BFGS: 138 16:19:50 -57.276790 0.006317 BFGS: 139 16:19:50 -57.276793 0.004631 BFGS: 140 16:19:50 -57.276797 0.007287 BFGS: 141 16:19:51 -57.276803 0.010330 BFGS: 142 16:19:51 -57.276809 0.012495 BFGS: 143 16:19:51 -57.276814 0.016689 BFGS: 144 16:19:51 -57.276819 0.017978 BFGS: 145 16:19:51 -57.276827 0.017038 BFGS: 146 16:19:51 -57.276843 0.013505 BFGS: 147 16:19:51 -57.276873 0.015799 BFGS: 148 16:19:52 -57.276912 0.016649 BFGS: 149 16:19:52 -57.276939 0.007928 BFGS: 150 16:19:52 -57.276948 0.001637 BFGS: 151 16:19:53 -57.276951 0.000363 BFGS: 152 16:19:53 -57.276952 0.000156 BFGS: 153 16:19:53 -57.276952 0.000148 BFGS: 154 16:19:54 -57.276952 0.000139 BFGS: 155 16:19:54 -57.276952 0.000133 BFGS: 156 16:19:54 -57.276952 0.000263 BFGS: 157 16:19:54 -57.276952 0.000488 BFGS: 158 16:19:55 -57.276952 0.000805 BFGS: 159 16:19:55 -57.276952 0.001170 BFGS: 160 16:19:55 -57.276953 0.001302 BFGS: 161 16:19:55 -57.276953 0.000903 BFGS: 162 16:19:56 -57.276953 0.000282 BFGS: 163 16:19:56 -57.276953 0.000030 BFGS: 164 16:19:56 -57.276953 0.000004 BFGS: 165 16:19:56 -57.276953 0.000001 BFGS: 166 16:19:57 -57.276953 0.000001 BFGS: 167 16:19:57 -57.276953 0.000000 BFGS: 168 16:19:57 -57.276953 0.000000 BFGS: 169 16:19:58 -57.276953 0.000000 BFGS: 170 16:19:58 -57.276953 0.000000 BFGS: 171 16:19:58 -57.276953 0.000000 BFGS: 172 16:19:58 -57.276953 0.000000 BFGS: 173 16:19:59 -57.276953 0.000000 BFGS: 174 16:19:59 -57.276953 0.000000 BFGS: 175 16:19:59 -57.276953 0.000000 BFGS: 176 16:19:59 -57.276953 0.000000 BFGS: 177 16:20:00 -57.276953 0.000000 BFGS: 178 16:20:00 -57.276953 0.000000 BFGS: 179 16:20:00 -57.276953 0.000000 BFGS: 180 16:20:00 -57.276953 0.000000 BFGS: 181 16:20:01 -57.276953 0.000000 BFGS: 182 16:20:01 -57.276953 0.000000 BFGS: 183 16:20:01 -57.276953 0.000000 BFGS: 184 16:20:01 -57.276953 0.000000 BFGS: 185 16:20:01 -57.276953 0.000000 BFGS: 186 16:20:01 -57.276953 0.000000 BFGS: 187 16:20:01 -57.276953 0.000000 BFGS: 188 16:20:01 -57.276953 0.000000 BFGS: 189 16:20:01 -57.276953 0.000000 BFGS: 190 16:20:01 -57.276953 0.000000 BFGS: 191 16:20:01 -57.276953 0.000000 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 16:20:03 -55.549657 5.929651 BFGS: 1 16:20:04 -56.470964 7.874456 BFGS: 2 16:20:04 -55.309618 21.089577 BFGS: 3 16:20:04 -56.927541 2.464097 BFGS: 4 16:20:04 -57.022778 1.737761 BFGS: 5 16:20:04 -57.070741 0.519154 BFGS: 6 16:20:04 -57.072292 0.322278 BFGS: 7 16:20:04 -57.073433 0.234152 BFGS: 8 16:20:04 -57.074168 0.064772 BFGS: 9 16:20:04 -57.074664 0.067232 BFGS: 10 16:20:04 -57.075689 0.171782 BFGS: 11 16:20:04 -57.076981 0.220892 BFGS: 12 16:20:04 -57.078902 0.191120 BFGS: 13 16:20:05 -57.080855 0.137084 BFGS: 14 16:20:05 -57.082163 0.072448 BFGS: 15 16:20:05 -57.082739 0.053210 BFGS: 16 16:20:05 -57.083201 0.050349 BFGS: 17 16:20:05 -57.084130 0.114940 BFGS: 18 16:20:05 -57.086159 0.224668 BFGS: 19 16:20:05 -57.090756 0.362511 BFGS: 20 16:20:05 -57.095399 0.401427 BFGS: 21 16:20:05 -57.100304 0.389580 BFGS: 22 16:20:06 -57.105345 0.342774 BFGS: 23 16:20:06 -57.110397 0.313555 BFGS: 24 16:20:06 -57.115387 0.319864 BFGS: 25 16:20:06 -57.120341 0.287095 BFGS: 26 16:20:06 -57.125642 0.200955 BFGS: 27 16:20:06 -57.130945 0.195977 BFGS: 28 16:20:06 -57.136466 0.366455 BFGS: 29 16:20:06 -57.144599 0.411500 BFGS: 30 16:20:07 -57.150756 0.324191 BFGS: 31 16:20:07 -57.153076 0.114607 BFGS: 32 16:20:07 -57.153295 0.038383 BFGS: 33 16:20:07 -57.153477 0.040979 BFGS: 34 16:20:07 -57.153754 0.102961 BFGS: 35 16:20:08 -57.154245 0.161168 BFGS: 36 16:20:08 -57.155331 0.221813 BFGS: 37 16:20:08 -57.157145 0.255546 BFGS: 38 16:20:08 -57.159255 0.257183 BFGS: 39 16:20:08 -57.161590 0.239044 BFGS: 40 16:20:08 -57.164041 0.207996 BFGS: 41 16:20:09 -57.166519 0.193904 BFGS: 42 16:20:09 -57.168955 0.163444 BFGS: 43 16:20:09 -57.171254 0.164645 BFGS: 44 16:20:09 -57.173060 0.108568 BFGS: 45 16:20:09 -57.173594 0.064955 BFGS: 46 16:20:09 -57.174360 0.080413 BFGS: 47 16:20:10 -57.175641 0.180168 BFGS: 48 16:20:10 -57.176703 0.177556 BFGS: 49 16:20:10 -57.177960 0.218398 BFGS: 50 16:20:10 -57.179178 0.221689 BFGS: 51 16:20:10 -57.180506 0.247708 BFGS: 52 16:20:11 -57.181815 0.251319 BFGS: 53 16:20:11 -57.183230 0.273170 BFGS: 54 16:20:11 -57.184632 0.271858 BFGS: 55 16:20:11 -57.186198 0.294327 BFGS: 56 16:20:11 -57.187593 0.288160 BFGS: 57 16:20:11 -57.189620 0.304023 BFGS: 58 16:20:12 -57.191826 0.283698 BFGS: 59 16:20:12 -57.194496 0.235960 BFGS: 60 16:20:12 -57.197464 0.119983 BFGS: 61 16:20:12 -57.198880 0.155692 BFGS: 62 16:20:12 -57.200059 0.081519 BFGS: 63 16:20:12 -57.201259 0.076530 BFGS: 64 16:20:12 -57.201982 0.096729 BFGS: 65 16:20:12 -57.204192 0.090452 BFGS: 66 16:20:13 -57.207739 0.167987 BFGS: 67 16:20:13 -57.210368 0.217711 BFGS: 68 16:20:13 -57.212913 0.244655 BFGS: 69 16:20:13 -57.215471 0.262279 BFGS: 70 16:20:13 -57.218038 0.274344 BFGS: 71 16:20:14 -57.220630 0.282465 BFGS: 72 16:20:14 -57.223142 0.289260 BFGS: 73 16:20:14 -57.225759 0.287611 BFGS: 74 16:20:14 -57.228314 0.282356 BFGS: 75 16:20:14 -57.230812 0.269943 BFGS: 76 16:20:14 -57.232748 0.252970 BFGS: 77 16:20:14 -57.234370 0.251100 BFGS: 78 16:20:14 -57.236119 0.163828 BFGS: 79 16:20:14 -57.237016 0.177112 BFGS: 80 16:20:15 -57.237683 0.124579 BFGS: 81 16:20:15 -57.238215 0.100180 BFGS: 82 16:20:15 -57.239051 0.069497 BFGS: 83 16:20:15 -57.239507 0.062742 BFGS: 84 16:20:15 -57.239880 0.051113 BFGS: 85 16:20:16 -57.240215 0.102180 BFGS: 86 16:20:16 -57.240611 0.098856 BFGS: 87 16:20:16 -57.241082 0.076105 BFGS: 88 16:20:17 -57.241684 0.058931 BFGS: 89 16:20:17 -57.242535 0.090728 BFGS: 90 16:20:17 -57.243936 0.147317 BFGS: 91 16:20:17 -57.246410 0.223734 BFGS: 92 16:20:17 -57.249234 0.373596 BFGS: 93 16:20:18 -57.252173 0.405797 BFGS: 94 16:20:18 -57.255270 0.411982 BFGS: 95 16:20:18 -57.258427 0.402271 BFGS: 96 16:20:18 -57.261237 0.386968 BFGS: 97 16:20:18 -57.263603 0.302179 BFGS: 98 16:20:19 -57.265801 0.277620 BFGS: 99 16:20:19 -57.267430 0.184652 BFGS: 100 16:20:19 -57.268808 0.154070 BFGS: 101 16:20:19 -57.269794 0.080986 BFGS: 102 16:20:19 -57.270497 0.084057 BFGS: 103 16:20:19 -57.270952 0.029478 BFGS: 104 16:20:20 -57.271120 0.090272 BFGS: 105 16:20:20 -57.271233 0.032738 BFGS: 106 16:20:20 -57.271311 0.043918 BFGS: 107 16:20:20 -57.271220 0.027292 BFGS: 108 16:20:21 -57.271398 0.025988 BFGS: 109 16:20:21 -57.271431 0.023208 BFGS: 110 16:20:21 -57.271405 0.018944 BFGS: 111 16:20:21 -57.271450 0.020172 BFGS: 112 16:20:21 -57.271557 0.020060 BFGS: 113 16:20:22 -57.271630 0.017682 BFGS: 114 16:20:22 -57.272016 0.074413 BFGS: 115 16:20:22 -57.272204 0.089692 BFGS: 116 16:20:22 -57.272854 0.119835 BFGS: 117 16:20:22 -57.273524 0.123253 BFGS: 118 16:20:23 -57.274234 0.111833 BFGS: 119 16:20:23 -57.274956 0.096975 BFGS: 120 16:20:23 -57.275616 0.081343 BFGS: 121 16:20:23 -57.276027 0.044297 BFGS: 122 16:20:23 -57.276365 0.055296 BFGS: 123 16:20:23 -57.276687 0.029607 BFGS: 124 16:20:23 -57.276729 0.008875 BFGS: 125 16:20:23 -57.276765 0.022585 BFGS: 126 16:20:23 -57.276776 0.015518 BFGS: 127 16:20:23 -57.276779 0.006182 BFGS: 128 16:20:24 -57.276781 0.002301 BFGS: 129 16:20:24 -57.276784 0.004627 BFGS: 130 16:20:24 -57.276787 0.004551 BFGS: 131 16:20:24 -57.276789 0.002597 BFGS: 132 16:20:24 -57.276790 0.002067 BFGS: 133 16:20:24 -57.276791 0.001782 BFGS: 134 16:20:24 -57.276793 0.003218 BFGS: 135 16:20:24 -57.276795 0.004772 BFGS: 136 16:20:24 -57.276799 0.006609 BFGS: 137 16:20:24 -57.276808 0.009797 BFGS: 138 16:20:24 -57.276826 0.015555 BFGS: 139 16:20:24 -57.276857 0.021807 BFGS: 140 16:20:24 -57.276899 0.023998 BFGS: 141 16:20:25 -57.276938 0.014231 BFGS: 142 16:20:25 -57.276951 0.001899 BFGS: 143 16:20:25 -57.276952 0.000906 BFGS: 144 16:20:25 -57.276953 0.000355 BFGS: 145 16:20:25 -57.276953 0.000104 BFGS: 146 16:20:25 -57.276953 0.000033 BFGS: 147 16:20:26 -57.276953 0.000015 BFGS: 148 16:20:26 -57.276953 0.000003 BFGS: 149 16:20:26 -57.276953 0.000001 BFGS: 150 16:20:26 -57.276953 0.000000 BFGS: 151 16:20:26 -57.276953 0.000000 BFGS: 152 16:20:26 -57.276953 0.000000 BFGS: 153 16:20:26 -57.276953 0.000000 BFGS: 154 16:20:26 -57.276953 0.000000 BFGS: 155 16:20:27 -57.276953 0.000000 BFGS: 156 16:20:27 -57.276953 0.000000 BFGS: 157 16:20:27 -57.276953 0.000000 BFGS: 158 16:20:27 -57.276953 0.000000 BFGS: 159 16:20:27 -57.276953 0.000000 BFGS: 160 16:20:27 -57.276953 0.000000 BFGS: 161 16:20:27 -57.276953 0.000000 BFGS: 162 16:20:27 -57.276953 0.000000 BFGS: 163 16:20:27 -57.276953 0.000000 BFGS: 164 16:20:27 -57.276953 0.000000 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