element(s): ['H', 'N'] AFLOW prototype label: A3B_cP16_198_b_a Parameter names: ['a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1313', '0.20674748', '0.37307187', '0.26437388', '0.11142331'] Parameter values for parameter set 1: ['5.2607', '0.056205249', '0.40628929', '0.34442808', '0.019083967'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'N'] representative atom coordinates = [[0.37307187 0.26437388 0.11142331] [0.20674748 0.20674748 0.20674748]] spacegroup = 198 cell = [[5.1313, 0, 0], [0, 5.1313, 0], [0, 0, 5.1313]] ========================================= Step Time Energy fmax BFGS: 0 09:18:55 -82.038665 2.974023 BFGS: 1 09:18:55 -72.094585 40.054168 BFGS: 2 09:18:55 -82.155976 1.306737 BFGS: 3 09:18:55 -82.191864 0.644607 BFGS: 4 09:18:55 -82.278606 1.727338 BFGS: 5 09:18:55 -82.403980 2.976477 BFGS: 6 09:18:55 -82.526755 4.113816 BFGS: 7 09:18:55 -82.665581 4.960233 BFGS: 8 09:18:55 -82.842800 5.258549 BFGS: 9 09:18:55 -83.075801 4.711989 BFGS: 10 09:18:55 -83.361292 2.801774 BFGS: 11 09:18:55 -83.609155 1.225178 BFGS: 12 09:18:55 -83.836749 0.967932 BFGS: 13 09:18:55 -84.034063 2.770749 BFGS: 14 09:18:55 -84.200770 4.812841 BFGS: 15 09:18:56 -84.355832 6.536180 BFGS: 16 09:18:56 -84.503948 8.068428 BFGS: 17 09:18:56 -84.656076 9.322463 BFGS: 18 09:18:56 -84.815991 10.364579 BFGS: 19 09:18:56 -84.984079 11.257185 BFGS: 20 09:18:56 -85.160932 12.060342 BFGS: 21 09:18:56 -85.342030 12.801977 BFGS: 22 09:18:56 -85.527478 13.503551 BFGS: 23 09:18:56 -85.716575 14.177774 BFGS: 24 09:18:56 -85.908641 14.834441 BFGS: 25 09:18:56 -86.103973 15.481053 BFGS: 26 09:18:56 -86.305420 16.096900 BFGS: 27 09:18:56 -86.506282 16.733194 BFGS: 28 09:18:56 -86.706068 17.390415 BFGS: 29 09:18:56 -86.904396 18.068224 BFGS: 30 09:18:56 -87.101033 18.765671 BFGS: 31 09:18:56 -87.296033 19.480907 BFGS: 32 09:18:56 -87.489972 20.210621 BFGS: 33 09:18:56 -87.684082 20.949973 BFGS: 34 09:18:56 -87.878855 21.698256 BFGS: 35 09:18:56 -88.071703 22.468225 BFGS: 36 09:18:56 -88.258425 23.283536 BFGS: 37 09:18:56 -88.429930 24.204595 BFGS: 38 09:18:56 -88.819740 23.697287 BFGS: 39 09:18:56 -89.291656 22.580903 BFGS: 40 09:18:56 -89.946777 19.024469 BFGS: 41 09:18:56 -90.273413 18.910639 BFGS: 42 09:18:56 -90.575085 19.048286 BFGS: 43 09:18:56 -90.886529 19.145835 BFGS: 44 09:18:56 -91.195454 19.302731 BFGS: 45 09:18:56 -91.508125 19.462813 BFGS: 46 09:18:57 -91.824791 19.631027 BFGS: 47 09:18:57 -92.146635 19.803410 BFGS: 48 09:18:57 -92.474774 19.977216 BFGS: 49 09:18:57 -92.810384 20.149476 BFGS: 50 09:18:57 -93.154667 20.317237 BFGS: 51 09:18:57 -93.508841 20.477566 BFGS: 52 09:18:57 -93.874115 20.627607 BFGS: 53 09:18:57 -94.253153 20.738180 BFGS: 54 09:18:57 -94.658831 20.720796 BFGS: 55 09:18:57 -95.077988 20.724436 BFGS: 56 09:18:57 -95.505918 20.793779 BFGS: 57 09:18:57 -95.951235 20.849722 BFGS: 58 09:18:57 -96.418910 20.812313 BFGS: 59 09:18:57 -96.900769 20.807911 BFGS: 60 09:18:57 -97.400810 20.785084 BFGS: 61 09:18:57 -97.919898 20.739145 BFGS: 62 09:18:57 -98.458589 20.669705 BFGS: 63 09:18:57 -99.017367 20.576881 BFGS: 64 09:18:58 -99.596667 20.460853 BFGS: 65 09:18:58 -100.196880 20.321719 BFGS: 66 09:18:58 -100.819651 20.159362 BFGS: 67 09:18:58 -101.464477 19.997573 BFGS: 68 09:18:58 -102.131302 19.794568 BFGS: 69 09:18:58 -102.820683 19.549254 BFGS: 70 09:18:58 -103.532235 19.239431 BFGS: 71 09:18:58 -104.265251 18.914840 BFGS: 72 09:18:58 -105.019066 18.559615 BFGS: 73 09:18:58 -105.792201 18.157078 BFGS: 74 09:18:58 -106.583178 17.689715 BFGS: 75 09:18:58 -107.361405 16.850926 BFGS: 76 09:18:58 -108.074188 15.280588 BFGS: 77 09:18:58 -108.965605 15.174891 BFGS: 78 09:18:58 -109.945060 15.496539 BFGS: 79 09:18:58 -110.970698 15.847847 BFGS: 80 09:18:58 -112.045360 16.225169 BFGS: 81 09:18:58 -113.172743 16.641838 BFGS: 82 09:18:59 -114.351293 17.017500 BFGS: 83 09:18:59 -115.576868 17.345627 BFGS: 84 09:18:59 -116.831788 17.541684 BFGS: 85 09:18:59 -118.100412 17.561616 BFGS: 86 09:18:59 -119.379704 17.432161 BFGS: 87 09:18:59 -120.652501 17.047948 BFGS: 88 09:18:59 -122.520813 18.140098 BFGS: 89 09:18:59 -123.809786 17.469119 BFGS: 90 09:18:59 -125.547074 17.637278 BFGS: 91 09:18:59 -128.576211 19.734196 BFGS: 92 09:18:59 -132.659926 22.137875 BFGS: 93 09:18:59 -137.685264 24.219751 BFGS: 94 09:18:59 -144.481675 26.370898 BFGS: 95 09:18:59 -153.457132 28.574171 BFGS: 96 09:18:59 -160.075663 31.167463 BFGS: 97 09:18:59 -161.908247 30.508205 BFGS: 98 09:18:59 -163.625666 29.878766 BFGS: 99 09:19:00 -165.257539 29.313477 BFGS: 100 09:19:00 -167.213907 28.415327 BFGS: 101 09:19:00 -169.058668 27.608737 BFGS: 102 09:19:00 -170.934921 26.844740 BFGS: 103 09:19:00 -172.866336 26.049863 BFGS: 104 09:19:00 -174.856120 25.214843 BFGS: 105 09:19:00 -176.902685 24.335232 BFGS: 106 09:19:00 -179.007150 23.412489 BFGS: 107 09:19:00 -181.171117 22.445978 BFGS: 108 09:19:00 -183.395282 21.434277 BFGS: 109 09:19:00 -185.680439 20.376648 BFGS: 110 09:19:00 -188.029268 19.293769 BFGS: 111 09:19:00 -190.442689 18.141406 BFGS: 112 09:19:00 -192.920368 17.062621 BFGS: 113 09:19:00 -195.463661 17.290885 BFGS: 114 09:19:01 -198.074046 17.523054 BFGS: 115 09:19:01 -200.753480 17.769285 BFGS: 116 09:19:01 -203.499549 18.006179 BFGS: 117 09:19:01 -206.320528 18.258717 BFGS: 118 09:19:01 -209.222509 18.531570 BFGS: 119 09:19:01 -212.201311 18.785003 BFGS: 120 09:19:01 -215.257920 19.057432 BFGS: 121 09:19:01 -218.394930 19.328538 BFGS: 122 09:19:01 -221.615181 19.619271 BFGS: 123 09:19:01 -224.919752 19.901832 BFGS: 124 09:19:01 -228.308248 20.171537 BFGS: 125 09:19:01 -231.782380 20.441485 BFGS: 126 09:19:01 -235.342042 20.710699 BFGS: 127 09:19:02 -238.988673 21.000771 BFGS: 128 09:19:02 -242.719909 21.275761 BFGS: 129 09:19:02 -246.540678 21.545327 BFGS: 130 09:19:02 -250.442988 21.789510 BFGS: 131 09:19:02 -254.423558 22.017883 BFGS: 132 09:19:02 -258.482955 22.278126 BFGS: 133 09:19:02 -262.609349 22.472675 BFGS: 134 09:19:02 -266.800035 22.648440 BFGS: 135 09:19:02 -271.050336 22.774355 BFGS: 136 09:19:02 -275.345189 22.837200 BFGS: 137 09:19:02 -279.671269 22.870826 BFGS: 138 09:19:03 -284.002948 22.814637 BFGS: 139 09:19:03 -288.331926 22.738494 BFGS: 140 09:19:03 -292.611889 22.563618 BFGS: 141 09:19:03 -296.840582 22.369340 BFGS: 142 09:19:03 -301.001768 22.602647 BFGS: 143 09:19:03 -305.090729 22.680471 BFGS: 144 09:19:03 -309.087145 22.624386 BFGS: 145 09:19:03 -312.985308 22.499095 BFGS: 146 09:19:03 -316.788641 22.358533 BFGS: 147 09:19:04 -320.507184 22.294740 BFGS: 148 09:19:04 -324.170130 22.381309 BFGS: 149 09:19:04 -327.807699 22.659135 BFGS: 150 09:19:04 -331.468371 22.641942 BFGS: 151 09:19:04 -334.818190 22.989646 BFGS: 152 09:19:04 -338.705449 23.009083 BFGS: 153 09:19:04 -342.695698 22.351405 BFGS: 154 09:19:04 -347.082799 21.765624 BFGS: 155 09:19:05 -352.038693 20.916582 BFGS: 156 09:19:05 -357.168467 20.645702 BFGS: 157 09:19:05 -362.607242 20.292760 BFGS: 158 09:19:05 -368.379294 20.616754 BFGS: 159 09:19:05 -374.324005 20.345026 BFGS: 160 09:19:05 -380.469995 21.130537 BFGS: 161 09:19:05 -387.039144 23.154352 BFGS: 162 09:19:06 -393.325027 26.017158 BFGS: 163 09:19:06 -400.809498 26.555670 BFGS: 164 09:19:06 -408.111933 27.425174 BFGS: 165 09:19:06 -416.770901 27.163047 BFGS: 166 09:19:06 -425.532900 26.723690 BFGS: 167 09:19:06 -434.450611 27.892182 BFGS: 168 09:19:07 -443.554912 29.299816 BFGS: 169 09:19:07 -453.089538 30.720528 BFGS: 170 09:19:07 -462.943957 32.146866 BFGS: 171 09:19:07 -473.147527 33.433037 BFGS: 172 09:19:07 -483.765882 34.758507 BFGS: 173 09:19:07 -494.674345 35.889563 BFGS: 174 09:19:08 -505.976752 37.048110 BFGS: 175 09:19:08 -517.507918 37.931093 BFGS: 176 09:19:08 -529.433090 38.754873 BFGS: 177 09:19:08 -541.492188 39.206276 BFGS: 178 09:19:08 -553.894772 39.535201 BFGS: 179 09:19:09 -566.199786 39.278472 BFGS: 180 09:19:09 -578.786294 38.800913 BFGS: 181 09:19:09 -590.937594 37.384416 BFGS: 182 09:19:09 -603.108850 35.594645 BFGS: 183 09:19:09 -614.235637 32.401523 BFGS: 184 09:19:10 -624.951551 28.429897 BFGS: 185 09:19:10 -633.760830 22.310168 BFGS: 186 09:19:10 -641.582659 15.380092 BFGS: 187 09:19:10 -646.646061 14.044782 BFGS: 188 09:19:11 -651.219067 19.861625 BFGS: 189 09:19:11 -656.278576 29.902030 BFGS: 190 09:19:11 -662.300297 36.405869 BFGS: 191 09:19:11 -671.189681 35.525723 BFGS: 192 09:19:12 -682.668034 33.864578 BFGS: 193 09:19:12 -696.146631 33.568884 BFGS: 194 09:19:12 -710.909605 32.093623 BFGS: 195 09:19:13 -725.487504 28.684989 BFGS: 196 09:19:13 -736.742392 21.425845 BFGS: 197 09:19:13 -740.979029 32.976039 BFGS: 198 09:19:13 -743.929401 21.614984 BFGS: 199 09:19:14 -746.679356 12.788862 BFGS: 200 09:19:14 -746.949469 11.726237 BFGS: 201 09:19:14 -747.028105 11.735744 BFGS: 202 09:19:15 -747.099953 11.915383 BFGS: 203 09:19:15 -747.274010 12.340989 BFGS: 204 09:19:15 -747.666818 12.971078 BFGS: 205 09:19:15 -748.689185 13.846253 BFGS: 206 09:19:16 -751.104079 14.325830 BFGS: 207 09:19:16 -753.412850 12.506263 BFGS: 208 09:19:16 -755.218580 8.350252 BFGS: 209 09:19:17 -756.798521 4.598909 BFGS: 210 09:19:17 -757.620362 2.520284 BFGS: 211 09:19:17 -757.726307 0.738867 BFGS: 212 09:19:18 -757.753558 0.448469 BFGS: 213 09:19:18 -757.766271 0.306226 BFGS: 214 09:19:18 -757.772586 0.167360 BFGS: 215 09:19:18 -757.774010 0.073875 BFGS: 216 09:19:19 -757.774130 0.008274 BFGS: 217 09:19:19 -757.774133 0.000823 BFGS: 218 09:19:19 -757.774133 0.000071 BFGS: 219 09:19:19 -757.774133 0.000014 BFGS: 220 09:19:20 -757.774133 0.000002 BFGS: 221 09:19:20 -757.774133 0.000001 BFGS: 222 09:19:20 -757.774133 0.000000 BFGS: 223 09:19:21 -757.774133 0.000000 BFGS: 224 09:19:21 -757.774133 0.000000 Minimization converged after 224 steps. Maximum force component: 7.4213103327148265e-09 eV/Angstrom Maximum stress component: 6.30274929320227e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[0.02720974 0.27720974 0.125 ] [0.47279026 0.72279026 0.625 ] [0.97279026 0.77720974 0.375 ] [0.52720974 0.22279026 0.875 ] [0.125 0.02720974 0.27720974] [0.625 0.47279026 0.72279026] [0.375 0.97279026 0.77720974] [0.875 0.52720974 0.22279026] [0.27720974 0.125 0.02720974] [0.72279026 0.625 0.47279026] [0.77720974 0.375 0.97279026] [0.22279026 0.875 0.52720974] [0.875 0.875 0.875 ] [0.625 0.125 0.375 ] [0.125 0.375 0.625 ] [0.375 0.625 0.125 ]] cellpar = Cell([2.087873332064742, 2.087873332064742, 2.087873332064742]) forces = [[-7.42131033e-09 6.03578577e-09 -6.26396863e-10] [ 7.42131033e-09 -6.03578577e-09 -6.26396863e-10] [ 7.42131033e-09 6.03578577e-09 6.26396863e-10] [-7.42131033e-09 -6.03578577e-09 6.26396863e-10] [-6.26396863e-10 -7.42131033e-09 6.03578577e-09] [-6.26396863e-10 7.42131033e-09 -6.03578577e-09] [ 6.26396863e-10 7.42131033e-09 6.03578577e-09] [ 6.26396863e-10 -7.42131033e-09 -6.03578577e-09] [ 6.03578577e-09 -6.26396863e-10 -7.42131033e-09] [-6.03578577e-09 -6.26396863e-10 7.42131033e-09] [ 6.03578577e-09 6.26396863e-10 7.42131033e-09] [-6.03578577e-09 6.26396863e-10 -7.42131033e-09] [ 5.04006365e-10 5.04006365e-10 5.04006365e-10] [-5.04006365e-10 -5.04006365e-10 5.04006365e-10] [-5.04006365e-10 5.04006365e-10 -5.04006365e-10] [ 5.04006365e-10 -5.04006365e-10 -5.04006365e-10]] stress = [6.30274929e-09 6.30274929e-09 6.30274929e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -47.36088331927133 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'N'] representative atom coordinates = [[0.40628929 0.34442808 0.01908397] [0.05620525 0.05620525 0.05620525]] spacegroup = 198 cell = [[5.2607, 0, 0], [0, 5.2607, 0], [0, 0, 5.2607]] ========================================= Step Time Energy fmax BFGS: 0 09:19:22 -81.783628 2.414972 BFGS: 1 09:19:22 -75.665805 30.304601 BFGS: 2 09:19:22 -81.867661 0.929310 BFGS: 3 09:19:22 -81.893696 0.531770 BFGS: 4 09:19:22 -82.000387 1.923752 BFGS: 5 09:19:22 -82.134808 2.798798 BFGS: 6 09:19:22 -82.335828 1.937262 BFGS: 7 09:19:22 -82.535746 0.536086 BFGS: 8 09:19:22 -82.696806 1.970043 BFGS: 9 09:19:22 -82.784209 4.538344 BFGS: 10 09:19:22 -82.876254 5.883549 BFGS: 11 09:19:22 -82.982160 6.775512 BFGS: 12 09:19:22 -83.101849 7.383831 BFGS: 13 09:19:22 -83.230383 7.857162 BFGS: 14 09:19:22 -83.364689 8.264415 BFGS: 15 09:19:22 -83.506183 8.598471 BFGS: 16 09:19:22 -83.659964 8.908894 BFGS: 17 09:19:22 -83.821261 9.155113 BFGS: 18 09:19:23 -83.990886 9.329488 BFGS: 19 09:19:23 -84.170019 9.420140 BFGS: 20 09:19:23 -84.360576 9.443836 BFGS: 21 09:19:23 -84.566835 9.321335 BFGS: 22 09:19:23 -84.779013 9.160495 BFGS: 23 09:19:23 -84.996187 8.971440 BFGS: 24 09:19:23 -85.217624 8.762518 BFGS: 25 09:19:23 -85.442775 8.540442 BFGS: 26 09:19:23 -85.671248 8.310534 BFGS: 27 09:19:23 -85.902782 8.076959 BFGS: 28 09:19:23 -86.137227 7.842946 BFGS: 29 09:19:23 -86.374517 7.610953 BFGS: 30 09:19:23 -86.614659 7.382821 BFGS: 31 09:19:23 -86.857715 7.159889 BFGS: 32 09:19:23 -87.103795 6.943093 BFGS: 33 09:19:23 -87.353047 6.733053 BFGS: 34 09:19:23 -87.605651 6.530136 BFGS: 35 09:19:23 -87.861813 6.334517 BFGS: 36 09:19:23 -88.121765 6.146226 BFGS: 37 09:19:23 -88.385757 5.965178 BFGS: 38 09:19:23 -88.654060 5.791209 BFGS: 39 09:19:23 -88.926961 5.624095 BFGS: 40 09:19:23 -89.204764 5.463567 BFGS: 41 09:19:23 -89.487789 5.309327 BFGS: 42 09:19:23 -89.776368 5.161056 BFGS: 43 09:19:23 -90.070849 5.018417 BFGS: 44 09:19:23 -90.371591 4.881066 BFGS: 45 09:19:23 -90.678968 4.748650 BFGS: 46 09:19:23 -90.993394 4.631373 BFGS: 47 09:19:23 -91.316890 4.498508 BFGS: 48 09:19:23 -91.648076 4.373569 BFGS: 49 09:19:23 -91.987431 4.254568 BFGS: 50 09:19:24 -92.335412 4.140166 BFGS: 51 09:19:24 -92.693300 4.015573 BFGS: 52 09:19:24 -93.061852 3.904321 BFGS: 53 09:19:24 -93.440399 3.796995 BFGS: 54 09:19:24 -93.829418 3.692540 BFGS: 55 09:19:24 -94.229381 3.590253 BFGS: 56 09:19:24 -94.640761 3.489641 BFGS: 57 09:19:24 -95.064035 3.390518 BFGS: 58 09:19:24 -95.499686 3.457810 BFGS: 59 09:19:24 -95.948203 3.528051 BFGS: 60 09:19:24 -96.410085 3.601321 BFGS: 61 09:19:24 -96.885838 3.677709 BFGS: 62 09:19:24 -97.378195 3.775169 BFGS: 63 09:19:24 -97.886044 3.856931 BFGS: 64 09:19:24 -98.410855 3.955150 BFGS: 65 09:19:24 -98.952809 4.054685 BFGS: 66 09:19:24 -99.513123 4.146625 BFGS: 67 09:19:24 -100.090663 4.243898 BFGS: 68 09:19:24 -100.687175 4.366384 BFGS: 69 09:19:24 -101.304947 4.472882 BFGS: 70 09:19:24 -101.941979 4.583944 BFGS: 71 09:19:24 -102.598945 4.699560 BFGS: 72 09:19:24 -103.278102 4.832408 BFGS: 73 09:19:24 -103.978282 4.956312 BFGS: 74 09:19:25 -104.701262 5.098808 BFGS: 75 09:19:25 -105.449155 5.236305 BFGS: 76 09:19:25 -106.220837 5.378498 BFGS: 77 09:19:25 -107.017132 5.525930 BFGS: 78 09:19:25 -107.840083 5.691795 BFGS: 79 09:19:25 -108.690686 5.852550 BFGS: 80 09:19:25 -109.568570 6.018364 BFGS: 81 09:19:25 -110.474707 6.190158 BFGS: 82 09:19:25 -111.410099 6.368448 BFGS: 83 09:19:25 -112.375780 6.553589 BFGS: 84 09:19:25 -113.372820 6.745881 BFGS: 85 09:19:25 -114.402329 6.945604 BFGS: 86 09:19:25 -115.465456 7.153040 BFGS: 87 09:19:25 -116.563394 7.368477 BFGS: 88 09:19:25 -117.698025 7.611782 BFGS: 89 09:19:25 -118.872258 7.845210 BFGS: 90 09:19:25 -120.085347 8.087665 BFGS: 91 09:19:25 -121.338658 8.339392 BFGS: 92 09:19:25 -122.633618 8.600723 BFGS: 93 09:19:25 -123.971714 8.872032 BFGS: 94 09:19:26 -125.354817 9.167305 BFGS: 95 09:19:26 -126.785323 9.457050 BFGS: 96 09:19:26 -128.264819 9.782726 BFGS: 97 09:19:26 -129.797775 10.096710 BFGS: 98 09:19:26 -131.382279 10.423574 BFGS: 99 09:19:26 -133.020272 10.763563 BFGS: 100 09:19:26 -134.713790 11.117091 BFGS: 101 09:19:26 -136.464961 11.484666 BFGS: 102 09:19:26 -138.276026 11.866868 BFGS: 103 09:19:26 -140.149344 12.264348 BFGS: 104 09:19:26 -142.087672 12.698755 BFGS: 105 09:19:26 -144.096934 13.141622 BFGS: 106 09:19:26 -146.184317 13.661833 BFGS: 107 09:19:26 -148.348236 14.129480 BFGS: 108 09:19:26 -150.590790 14.620157 BFGS: 109 09:19:26 -152.915080 15.132766 BFGS: 110 09:19:27 -155.326487 15.682936 BFGS: 111 09:19:27 -157.829958 16.245541 BFGS: 112 09:19:27 -160.429820 16.834024 BFGS: 113 09:19:27 -163.134302 17.472902 BFGS: 114 09:19:27 -165.949166 18.117307 BFGS: 115 09:19:27 -168.883934 18.797581 BFGS: 116 09:19:27 -171.950275 19.531668 BFGS: 117 09:19:27 -175.162365 20.291947 BFGS: 118 09:19:27 -178.538186 21.100617 BFGS: 119 09:19:27 -182.099812 21.961471 BFGS: 120 09:19:27 -185.876009 22.878953 BFGS: 121 09:19:27 -189.903626 23.866835 BFGS: 122 09:19:27 -194.227593 24.902300 BFGS: 123 09:19:27 -198.902476 26.005429 BFGS: 124 09:19:28 -203.978997 27.133885 BFGS: 125 09:19:28 -209.476039 28.237028 BFGS: 126 09:19:28 -215.326231 29.178660 BFGS: 127 09:19:28 -221.279531 29.842314 BFGS: 128 09:19:28 -226.340130 30.040518 BFGS: 129 09:19:28 -231.505756 30.080152 BFGS: 130 09:19:28 -236.806973 29.644865 BFGS: 131 09:19:28 -241.122441 29.434561 BFGS: 132 09:19:28 -245.379599 29.206031 BFGS: 133 09:19:28 -249.621957 28.968689 BFGS: 134 09:19:28 -253.848289 28.667573 BFGS: 135 09:19:28 -258.058744 28.304135 BFGS: 136 09:19:29 -262.251094 27.857515 BFGS: 137 09:19:29 -266.414368 27.319523 BFGS: 138 09:19:29 -270.550954 26.720524 BFGS: 139 09:19:29 -274.651201 26.027342 BFGS: 140 09:19:29 -278.712254 25.219170 BFGS: 141 09:19:29 -282.721319 24.327936 BFGS: 142 09:19:29 -286.677853 23.309070 BFGS: 143 09:19:29 -290.568206 22.176026 BFGS: 144 09:19:29 -294.391696 23.886841 BFGS: 145 09:19:29 -298.136395 26.455904 BFGS: 146 09:19:30 -301.810879 28.708099 BFGS: 147 09:19:30 -305.399806 30.604285 BFGS: 148 09:19:30 -308.938707 31.632454 BFGS: 149 09:19:30 -312.446916 31.870851 BFGS: 150 09:19:30 -316.026142 30.292606 BFGS: 151 09:19:30 -319.647559 27.674697 BFGS: 152 09:19:30 -323.334265 22.832130 BFGS: 153 09:19:30 -326.964355 16.807543 BFGS: 154 09:19:30 -330.455765 9.124731 BFGS: 155 09:19:31 -333.649060 8.703665 BFGS: 156 09:19:31 -336.502054 14.570856 BFGS: 157 09:19:31 -339.001664 21.063513 BFGS: 158 09:19:31 -341.291764 27.191584 BFGS: 159 09:19:31 -343.585553 32.922822 BFGS: 160 09:19:31 -346.009087 38.456147 BFGS: 161 09:19:31 -349.939656 36.780420 BFGS: 162 09:19:31 -355.229017 35.403073 BFGS: 163 09:19:32 -361.428990 31.135632 BFGS: 164 09:19:32 -369.270724 30.152777 BFGS: 165 09:19:32 -377.901109 28.236000 BFGS: 166 09:19:32 -384.120563 27.467822 BFGS: 167 09:19:32 -393.514980 25.712893 BFGS: 168 09:19:32 -402.898489 27.369114 BFGS: 169 09:19:32 -411.550046 28.200255 BFGS: 170 09:19:33 -419.390675 28.390166 BFGS: 171 09:19:33 -426.309660 28.134171 BFGS: 172 09:19:33 -432.984182 35.712498 BFGS: 173 09:19:33 -439.923022 41.946764 BFGS: 174 09:19:33 -447.769438 45.421320 BFGS: 175 09:19:33 -456.665957 46.756860 BFGS: 176 09:19:34 -466.446167 46.859609 BFGS: 177 09:19:34 -476.924470 46.320517 BFGS: 178 09:19:34 -487.994064 45.445215 BFGS: 179 09:19:34 -499.554959 44.377765 BFGS: 180 09:19:34 -511.550631 43.178936 BFGS: 181 09:19:35 -523.919073 41.896733 BFGS: 182 09:19:35 -536.661092 40.539746 BFGS: 183 09:19:35 -549.689725 40.954540 BFGS: 184 09:19:35 -562.969836 41.746465 BFGS: 185 09:19:35 -576.460698 42.204202 BFGS: 186 09:19:36 -590.012450 42.028748 BFGS: 187 09:19:36 -603.548721 41.318174 BFGS: 188 09:19:36 -616.505689 39.072956 BFGS: 189 09:19:36 -628.579186 34.981961 BFGS: 190 09:19:36 -639.093147 34.760382 BFGS: 191 09:19:37 -649.434700 34.876271 BFGS: 192 09:19:37 -658.513890 33.990595 BFGS: 193 09:19:37 -667.679736 32.113937 BFGS: 194 09:19:37 -674.643981 32.719052 BFGS: 195 09:19:38 -682.388454 35.438618 BFGS: 196 09:19:38 -689.321856 41.735833 BFGS: 197 09:19:38 -694.165987 47.643468 BFGS: 198 09:19:38 -697.628828 59.454424 BFGS: 199 09:19:39 -702.925936 53.795509 BFGS: 200 09:19:39 -722.802872 29.483718 BFGS: 201 09:19:39 -730.789840 23.066361 BFGS: 202 09:19:39 -732.382140 17.880986 BFGS: 203 09:19:40 -732.857350 15.649917 BFGS: 204 09:19:40 -733.086654 15.003994 BFGS: 205 09:19:40 -735.047875 19.843122 BFGS: 206 09:19:41 -738.058016 25.694281 BFGS: 207 09:19:41 -742.039329 25.538651 BFGS: 208 09:19:41 -743.344282 16.988440 BFGS: 209 09:19:41 -743.642013 10.929377 BFGS: 210 09:19:42 -743.680542 10.785090 BFGS: 211 09:19:42 -743.689336 10.923226 BFGS: 212 09:19:42 -743.770287 11.704433 BFGS: 213 09:19:42 -743.853806 12.032611 BFGS: 214 09:19:43 -744.235476 12.861227 BFGS: 215 09:19:43 -745.080697 13.746507 BFGS: 216 09:19:43 -747.383064 14.329687 BFGS: 217 09:19:43 -750.471080 12.802468 BFGS: 218 09:19:44 -753.045058 9.500483 BFGS: 219 09:19:44 -755.257753 6.232848 BFGS: 220 09:19:44 -756.922779 3.058489 BFGS: 221 09:19:45 -757.553465 2.203808 BFGS: 222 09:19:45 -757.728816 1.156383 BFGS: 223 09:19:45 -757.762259 0.513334 BFGS: 224 09:19:45 -757.770663 0.249059 BFGS: 225 09:19:46 -757.773792 0.113566 BFGS: 226 09:19:46 -757.774085 0.011610 BFGS: 227 09:19:46 -757.774112 0.038996 BFGS: 228 09:19:46 -757.773831 0.050177 BFGS: 229 09:19:47 -757.774129 0.027858 BFGS: 230 09:19:47 -757.774132 0.011664 BFGS: 231 09:19:47 -757.774133 0.003128 BFGS: 232 09:19:47 -757.774133 0.000156 BFGS: 233 09:19:48 -757.774133 0.000016 BFGS: 234 09:19:48 -757.774133 0.000000 BFGS: 235 09:19:48 -757.774133 0.000000 BFGS: 236 09:19:49 -757.774133 0.000000 Minimization converged after 236 steps. Maximum force component: 1.5128889833571985e-09 eV/Angstrom Maximum stress component: 8.708474467232307e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] basis = [[0.72279026 0.375 0.02720974] [0.77720974 0.625 0.52720974] [0.27720974 0.875 0.47279026] [0.22279026 0.125 0.97279026] [0.02720974 0.72279026 0.375 ] [0.52720974 0.77720974 0.625 ] [0.47279026 0.27720974 0.875 ] [0.97279026 0.22279026 0.125 ] [0.375 0.02720974 0.72279026] [0.625 0.52720974 0.77720974] [0.875 0.47279026 0.27720974] [0.125 0.97279026 0.22279026] [0.375 0.375 0.375 ] [0.125 0.625 0.875 ] [0.625 0.875 0.125 ] [0.875 0.125 0.625 ]] cellpar = Cell([2.08787333205926, 2.08787333205926, 2.08787333205926]) forces = [[-5.26533796e-10 1.51288898e-09 9.95214359e-10] [ 5.26533796e-10 -1.51288898e-09 9.95214359e-10] [ 5.26533796e-10 1.51288898e-09 -9.95214359e-10] [-5.26533796e-10 -1.51288898e-09 -9.95214359e-10] [ 9.95214359e-10 -5.26533796e-10 1.51288898e-09] [ 9.95214359e-10 5.26533796e-10 -1.51288898e-09] [-9.95214359e-10 5.26533796e-10 1.51288898e-09] [-9.95214359e-10 -5.26533796e-10 -1.51288898e-09] [ 1.51288898e-09 9.95214359e-10 -5.26533796e-10] [-1.51288898e-09 9.95214359e-10 5.26533796e-10] [ 1.51288898e-09 -9.95214359e-10 5.26533796e-10] [-1.51288898e-09 -9.95214359e-10 -5.26533796e-10] [ 1.96010482e-10 1.96010482e-10 1.96010482e-10] [-1.96010482e-10 -1.96010482e-10 1.96010482e-10] [-1.96010482e-10 1.96010482e-10 -1.96010482e-10] [ 1.96010482e-10 -1.96010482e-10 -1.96010482e-10]] stress = [8.70847447e-10 8.70847447e-10 8.70847447e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -47.36088331927147 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_cP16_198_b_a, while relaxed is A3B_cP16_213_d_a. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A3B_cP16_198_b_a, while relaxed is A3B_cP16_213_d_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.