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 02:04:58 -82.038665 2.9740 BFGS: 1 02:04:58 -72.094585 40.0542 BFGS: 2 02:04:58 -82.155976 1.3067 BFGS: 3 02:04:58 -82.191864 0.6446 BFGS: 4 02:04:58 -82.278606 1.7273 BFGS: 5 02:04:58 -82.403980 2.9765 BFGS: 6 02:04:58 -82.526755 4.1138 BFGS: 7 02:04:58 -82.665581 4.9602 BFGS: 8 02:04:58 -82.842800 5.2585 BFGS: 9 02:04:58 -83.075801 4.7120 BFGS: 10 02:04:58 -83.361292 2.8018 BFGS: 11 02:04:58 -83.609155 1.2252 BFGS: 12 02:04:58 -83.836749 0.9679 BFGS: 13 02:04:58 -84.034063 2.7707 BFGS: 14 02:04:58 -84.200770 4.8128 BFGS: 15 02:04:58 -84.355832 6.5362 BFGS: 16 02:04:58 -84.503948 8.0684 BFGS: 17 02:04:58 -84.656076 9.3225 BFGS: 18 02:04:58 -84.815991 10.3646 BFGS: 19 02:04:58 -84.984079 11.2572 BFGS: 20 02:04:58 -85.160932 12.0603 BFGS: 21 02:04:58 -85.342030 12.8020 BFGS: 22 02:04:58 -85.527478 13.5036 BFGS: 23 02:04:58 -85.716575 14.1778 BFGS: 24 02:04:58 -85.908641 14.8344 BFGS: 25 02:04:58 -86.103973 15.4811 BFGS: 26 02:04:58 -86.305420 16.0969 BFGS: 27 02:04:59 -86.506282 16.7332 BFGS: 28 02:04:59 -86.706068 17.3904 BFGS: 29 02:04:59 -86.904396 18.0682 BFGS: 30 02:04:59 -87.101033 18.7657 BFGS: 31 02:04:59 -87.296033 19.4809 BFGS: 32 02:04:59 -87.489972 20.2106 BFGS: 33 02:04:59 -87.684082 20.9500 BFGS: 34 02:04:59 -87.878855 21.6983 BFGS: 35 02:04:59 -88.071703 22.4682 BFGS: 36 02:04:59 -88.258425 23.2835 BFGS: 37 02:04:59 -88.429930 24.2046 BFGS: 38 02:04:59 -88.819740 23.6973 BFGS: 39 02:04:59 -89.291656 22.5809 BFGS: 40 02:04:59 -89.946777 19.0245 BFGS: 41 02:04:59 -90.273413 18.9106 BFGS: 42 02:04:59 -90.575085 19.0483 BFGS: 43 02:04:59 -90.886529 19.1458 BFGS: 44 02:04:59 -91.195454 19.3027 BFGS: 45 02:04:59 -91.508125 19.4628 BFGS: 46 02:04:59 -91.824791 19.6310 BFGS: 47 02:04:59 -92.146635 19.8034 BFGS: 48 02:04:59 -92.474774 19.9772 BFGS: 49 02:04:59 -92.810384 20.1495 BFGS: 50 02:04:59 -93.154667 20.3172 BFGS: 51 02:04:59 -93.508841 20.4776 BFGS: 52 02:04:59 -93.874115 20.6276 BFGS: 53 02:04:59 -94.253153 20.7382 BFGS: 54 02:04:59 -94.658831 20.7208 BFGS: 55 02:04:59 -95.077988 20.7244 BFGS: 56 02:05:00 -95.505918 20.7938 BFGS: 57 02:05:00 -95.951235 20.8497 BFGS: 58 02:05:00 -96.418910 20.8123 BFGS: 59 02:05:00 -96.900769 20.8079 BFGS: 60 02:05:00 -97.400810 20.7851 BFGS: 61 02:05:00 -97.919898 20.7391 BFGS: 62 02:05:00 -98.458589 20.6697 BFGS: 63 02:05:00 -99.017367 20.5769 BFGS: 64 02:05:00 -99.596667 20.4609 BFGS: 65 02:05:00 -100.196880 20.3217 BFGS: 66 02:05:00 -100.819651 20.1594 BFGS: 67 02:05:00 -101.464477 19.9976 BFGS: 68 02:05:00 -102.131302 19.7946 BFGS: 69 02:05:00 -102.820683 19.5493 BFGS: 70 02:05:00 -103.532235 19.2394 BFGS: 71 02:05:00 -104.265251 18.9148 BFGS: 72 02:05:00 -105.019066 18.5596 BFGS: 73 02:05:00 -105.792201 18.1571 BFGS: 74 02:05:00 -106.583178 17.6897 BFGS: 75 02:05:00 -107.361405 16.8509 BFGS: 76 02:05:00 -108.074188 15.2806 BFGS: 77 02:05:00 -108.965605 15.1749 BFGS: 78 02:05:00 -109.945060 15.4965 BFGS: 79 02:05:01 -110.970698 15.8478 BFGS: 80 02:05:01 -112.045360 16.2252 BFGS: 81 02:05:01 -113.172743 16.6418 BFGS: 82 02:05:01 -114.351293 17.0175 BFGS: 83 02:05:01 -115.576868 17.3456 BFGS: 84 02:05:01 -116.831788 17.5417 BFGS: 85 02:05:01 -118.100412 17.5616 BFGS: 86 02:05:01 -119.379704 17.4322 BFGS: 87 02:05:01 -120.652501 17.0479 BFGS: 88 02:05:01 -122.520813 18.1401 BFGS: 89 02:05:01 -123.809786 17.4691 BFGS: 90 02:05:01 -125.547074 17.6373 BFGS: 91 02:05:01 -128.576211 19.7342 BFGS: 92 02:05:01 -132.659926 22.1379 BFGS: 93 02:05:01 -137.685264 24.2198 BFGS: 94 02:05:01 -144.481675 26.3709 BFGS: 95 02:05:01 -153.457132 28.5742 BFGS: 96 02:05:01 -160.075663 31.1675 BFGS: 97 02:05:01 -161.908247 30.5082 BFGS: 98 02:05:02 -163.625666 29.8788 BFGS: 99 02:05:02 -165.257539 29.3135 BFGS: 100 02:05:02 -167.213907 28.4153 BFGS: 101 02:05:02 -169.058668 27.6087 BFGS: 102 02:05:02 -170.934921 26.8447 BFGS: 103 02:05:02 -172.866336 26.0499 BFGS: 104 02:05:02 -174.856120 25.2148 BFGS: 105 02:05:02 -176.902685 24.3352 BFGS: 106 02:05:02 -179.007150 23.4125 BFGS: 107 02:05:02 -181.171117 22.4460 BFGS: 108 02:05:02 -183.395282 21.4343 BFGS: 109 02:05:02 -185.680439 20.3766 BFGS: 110 02:05:02 -188.029268 19.2938 BFGS: 111 02:05:02 -190.442689 18.1414 BFGS: 112 02:05:02 -192.920368 17.0626 BFGS: 113 02:05:03 -195.463661 17.2909 BFGS: 114 02:05:03 -198.074046 17.5231 BFGS: 115 02:05:03 -200.753480 17.7693 BFGS: 116 02:05:03 -203.499549 18.0062 BFGS: 117 02:05:03 -206.320528 18.2587 BFGS: 118 02:05:03 -209.222509 18.5316 BFGS: 119 02:05:03 -212.201311 18.7850 BFGS: 120 02:05:03 -215.257920 19.0574 BFGS: 121 02:05:03 -218.394930 19.3285 BFGS: 122 02:05:03 -221.615181 19.6193 BFGS: 123 02:05:03 -224.919752 19.9018 BFGS: 124 02:05:03 -228.308248 20.1715 BFGS: 125 02:05:04 -231.782380 20.4415 BFGS: 126 02:05:04 -235.342042 20.7107 BFGS: 127 02:05:04 -238.988673 21.0008 BFGS: 128 02:05:04 -242.719909 21.2758 BFGS: 129 02:05:04 -246.540678 21.5453 BFGS: 130 02:05:04 -250.442988 21.7895 BFGS: 131 02:05:04 -254.423558 22.0179 BFGS: 132 02:05:04 -258.482955 22.2781 BFGS: 133 02:05:04 -262.609349 22.4727 BFGS: 134 02:05:04 -266.800035 22.6484 BFGS: 135 02:05:04 -271.050336 22.7744 BFGS: 136 02:05:05 -275.345189 22.8372 BFGS: 137 02:05:05 -279.671269 22.8708 BFGS: 138 02:05:05 -284.002948 22.8146 BFGS: 139 02:05:05 -288.331926 22.7385 BFGS: 140 02:05:05 -292.611889 22.5636 BFGS: 141 02:05:05 -296.840582 22.3693 BFGS: 142 02:05:05 -301.001768 22.6026 BFGS: 143 02:05:05 -305.090729 22.6805 BFGS: 144 02:05:05 -309.087145 22.6244 BFGS: 145 02:05:06 -312.985308 22.4991 BFGS: 146 02:05:06 -316.788641 22.3585 BFGS: 147 02:05:06 -320.507184 22.2947 BFGS: 148 02:05:06 -324.170130 22.3813 BFGS: 149 02:05:06 -327.807699 22.6591 BFGS: 150 02:05:06 -331.468371 22.6419 BFGS: 151 02:05:06 -334.818190 22.9896 BFGS: 152 02:05:06 -338.705449 23.0091 BFGS: 153 02:05:06 -342.695698 22.3514 BFGS: 154 02:05:07 -347.082799 21.7656 BFGS: 155 02:05:07 -352.038693 20.9166 BFGS: 156 02:05:07 -357.168467 20.6457 BFGS: 157 02:05:07 -362.607242 20.2928 BFGS: 158 02:05:07 -368.379294 20.6168 BFGS: 159 02:05:07 -374.324005 20.3450 BFGS: 160 02:05:07 -380.469995 21.1305 BFGS: 161 02:05:08 -387.039144 23.1544 BFGS: 162 02:05:08 -393.325027 26.0172 BFGS: 163 02:05:08 -400.809498 26.5557 BFGS: 164 02:05:08 -408.111933 27.4252 BFGS: 165 02:05:08 -416.770901 27.1630 BFGS: 166 02:05:08 -425.532900 26.7237 BFGS: 167 02:05:09 -434.450611 27.8922 BFGS: 168 02:05:09 -443.554912 29.2998 BFGS: 169 02:05:09 -453.089538 30.7205 BFGS: 170 02:05:09 -462.943957 32.1469 BFGS: 171 02:05:09 -473.147527 33.4330 BFGS: 172 02:05:09 -483.765882 34.7585 BFGS: 173 02:05:10 -494.674345 35.8896 BFGS: 174 02:05:10 -505.976752 37.0481 BFGS: 175 02:05:10 -517.507918 37.9311 BFGS: 176 02:05:10 -529.433090 38.7549 BFGS: 177 02:05:10 -541.492188 39.2063 BFGS: 178 02:05:11 -553.894772 39.5352 BFGS: 179 02:05:11 -566.199786 39.2785 BFGS: 180 02:05:11 -578.786294 38.8009 BFGS: 181 02:05:11 -590.937594 37.3844 BFGS: 182 02:05:11 -603.108850 35.5946 BFGS: 183 02:05:12 -614.235637 32.4015 BFGS: 184 02:05:12 -624.951551 28.4299 BFGS: 185 02:05:12 -633.760830 22.3102 BFGS: 186 02:05:12 -641.582659 15.3801 BFGS: 187 02:05:13 -646.646061 14.0448 BFGS: 188 02:05:13 -651.219067 19.8616 BFGS: 189 02:05:13 -656.278576 29.9020 BFGS: 190 02:05:13 -662.300297 36.4059 BFGS: 191 02:05:14 -671.189681 35.5257 BFGS: 192 02:05:14 -682.668034 33.8646 BFGS: 193 02:05:14 -696.146631 33.5689 BFGS: 194 02:05:14 -710.909605 32.0936 BFGS: 195 02:05:15 -725.487504 28.6850 BFGS: 196 02:05:15 -736.742392 21.4258 BFGS: 197 02:05:15 -740.979029 32.9760 BFGS: 198 02:05:16 -743.929401 21.6150 BFGS: 199 02:05:16 -746.679356 12.7889 BFGS: 200 02:05:16 -746.949469 11.7262 BFGS: 201 02:05:16 -747.028105 11.7357 BFGS: 202 02:05:17 -747.099953 11.9154 BFGS: 203 02:05:17 -747.274010 12.3410 BFGS: 204 02:05:17 -747.666818 12.9711 BFGS: 205 02:05:17 -748.689185 13.8463 BFGS: 206 02:05:18 -751.104079 14.3258 BFGS: 207 02:05:18 -753.412850 12.5063 BFGS: 208 02:05:18 -755.218580 8.3503 BFGS: 209 02:05:19 -756.798521 4.5989 BFGS: 210 02:05:19 -757.620362 2.5203 BFGS: 211 02:05:19 -757.726307 0.7389 BFGS: 212 02:05:19 -757.753558 0.4485 BFGS: 213 02:05:20 -757.766271 0.3062 BFGS: 214 02:05:20 -757.772586 0.1674 BFGS: 215 02:05:20 -757.774010 0.0739 BFGS: 216 02:05:20 -757.774130 0.0083 BFGS: 217 02:05:21 -757.774133 0.0008 BFGS: 218 02:05:21 -757.774133 0.0001 BFGS: 219 02:05:21 -757.774133 0.0000 BFGS: 220 02:05:22 -757.774133 0.0000 BFGS: 221 02:05:22 -757.774133 0.0000 BFGS: 222 02:05:22 -757.774133 0.0000 BFGS: 223 02:05:22 -757.774133 0.0000 BFGS: 224 02:05:23 -757.774133 0.0000 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 02:05:24 -81.783628 2.4150 BFGS: 1 02:05:24 -75.665805 30.3046 BFGS: 2 02:05:24 -81.867661 0.9293 BFGS: 3 02:05:24 -81.893696 0.5318 BFGS: 4 02:05:24 -82.000387 1.9238 BFGS: 5 02:05:24 -82.134808 2.7988 BFGS: 6 02:05:24 -82.335828 1.9373 BFGS: 7 02:05:24 -82.535746 0.5361 BFGS: 8 02:05:24 -82.696806 1.9700 BFGS: 9 02:05:24 -82.784209 4.5383 BFGS: 10 02:05:24 -82.876254 5.8835 BFGS: 11 02:05:24 -82.982160 6.7755 BFGS: 12 02:05:24 -83.101849 7.3838 BFGS: 13 02:05:24 -83.230383 7.8572 BFGS: 14 02:05:24 -83.364689 8.2644 BFGS: 15 02:05:24 -83.506183 8.5985 BFGS: 16 02:05:24 -83.659964 8.9089 BFGS: 17 02:05:24 -83.821261 9.1551 BFGS: 18 02:05:24 -83.990886 9.3295 BFGS: 19 02:05:24 -84.170019 9.4201 BFGS: 20 02:05:24 -84.360576 9.4438 BFGS: 21 02:05:24 -84.566835 9.3213 BFGS: 22 02:05:25 -84.779013 9.1605 BFGS: 23 02:05:25 -84.996187 8.9714 BFGS: 24 02:05:25 -85.217624 8.7625 BFGS: 25 02:05:25 -85.442775 8.5404 BFGS: 26 02:05:25 -85.671248 8.3105 BFGS: 27 02:05:25 -85.902782 8.0770 BFGS: 28 02:05:25 -86.137227 7.8429 BFGS: 29 02:05:25 -86.374517 7.6110 BFGS: 30 02:05:25 -86.614659 7.3828 BFGS: 31 02:05:25 -86.857715 7.1599 BFGS: 32 02:05:25 -87.103795 6.9431 BFGS: 33 02:05:25 -87.353047 6.7331 BFGS: 34 02:05:25 -87.605651 6.5301 BFGS: 35 02:05:25 -87.861813 6.3345 BFGS: 36 02:05:25 -88.121765 6.1462 BFGS: 37 02:05:25 -88.385757 5.9652 BFGS: 38 02:05:25 -88.654060 5.7912 BFGS: 39 02:05:25 -88.926961 5.6241 BFGS: 40 02:05:25 -89.204764 5.4636 BFGS: 41 02:05:25 -89.487789 5.3093 BFGS: 42 02:05:25 -89.776368 5.1611 BFGS: 43 02:05:25 -90.070849 5.0184 BFGS: 44 02:05:25 -90.371591 4.8811 BFGS: 45 02:05:25 -90.678968 4.7487 BFGS: 46 02:05:25 -90.993394 4.6314 BFGS: 47 02:05:25 -91.316890 4.4985 BFGS: 48 02:05:25 -91.648076 4.3736 BFGS: 49 02:05:25 -91.987431 4.2546 BFGS: 50 02:05:25 -92.335412 4.1402 BFGS: 51 02:05:25 -92.693300 4.0156 BFGS: 52 02:05:26 -93.061852 3.9043 BFGS: 53 02:05:26 -93.440399 3.7970 BFGS: 54 02:05:26 -93.829418 3.6925 BFGS: 55 02:05:26 -94.229381 3.5903 BFGS: 56 02:05:26 -94.640761 3.4896 BFGS: 57 02:05:26 -95.064035 3.3905 BFGS: 58 02:05:26 -95.499686 3.4578 BFGS: 59 02:05:26 -95.948203 3.5281 BFGS: 60 02:05:26 -96.410085 3.6013 BFGS: 61 02:05:26 -96.885838 3.6777 BFGS: 62 02:05:26 -97.378195 3.7752 BFGS: 63 02:05:26 -97.886044 3.8569 BFGS: 64 02:05:26 -98.410855 3.9551 BFGS: 65 02:05:26 -98.952809 4.0547 BFGS: 66 02:05:26 -99.513123 4.1466 BFGS: 67 02:05:26 -100.090663 4.2439 BFGS: 68 02:05:26 -100.687175 4.3664 BFGS: 69 02:05:26 -101.304947 4.4729 BFGS: 70 02:05:26 -101.941979 4.5839 BFGS: 71 02:05:26 -102.598945 4.6996 BFGS: 72 02:05:26 -103.278102 4.8324 BFGS: 73 02:05:26 -103.978282 4.9563 BFGS: 74 02:05:26 -104.701262 5.0988 BFGS: 75 02:05:27 -105.449155 5.2363 BFGS: 76 02:05:27 -106.220837 5.3785 BFGS: 77 02:05:27 -107.017132 5.5259 BFGS: 78 02:05:27 -107.840083 5.6918 BFGS: 79 02:05:27 -108.690686 5.8525 BFGS: 80 02:05:27 -109.568570 6.0184 BFGS: 81 02:05:27 -110.474707 6.1902 BFGS: 82 02:05:27 -111.410099 6.3684 BFGS: 83 02:05:27 -112.375780 6.5536 BFGS: 84 02:05:27 -113.372820 6.7459 BFGS: 85 02:05:27 -114.402329 6.9456 BFGS: 86 02:05:27 -115.465456 7.1530 BFGS: 87 02:05:27 -116.563394 7.3685 BFGS: 88 02:05:27 -117.698025 7.6118 BFGS: 89 02:05:27 -118.872258 7.8452 BFGS: 90 02:05:27 -120.085347 8.0877 BFGS: 91 02:05:27 -121.338658 8.3394 BFGS: 92 02:05:27 -122.633618 8.6007 BFGS: 93 02:05:27 -123.971714 8.8720 BFGS: 94 02:05:28 -125.354817 9.1673 BFGS: 95 02:05:28 -126.785323 9.4570 BFGS: 96 02:05:28 -128.264819 9.7827 BFGS: 97 02:05:28 -129.797775 10.0967 BFGS: 98 02:05:28 -131.382279 10.4236 BFGS: 99 02:05:28 -133.020272 10.7636 BFGS: 100 02:05:28 -134.713790 11.1171 BFGS: 101 02:05:28 -136.464961 11.4847 BFGS: 102 02:05:28 -138.276026 11.8669 BFGS: 103 02:05:28 -140.149344 12.2643 BFGS: 104 02:05:28 -142.087672 12.6988 BFGS: 105 02:05:28 -144.096934 13.1416 BFGS: 106 02:05:28 -146.184317 13.6618 BFGS: 107 02:05:28 -148.348236 14.1295 BFGS: 108 02:05:28 -150.590790 14.6202 BFGS: 109 02:05:28 -152.915080 15.1328 BFGS: 110 02:05:29 -155.326487 15.6829 BFGS: 111 02:05:29 -157.829958 16.2455 BFGS: 112 02:05:29 -160.429820 16.8340 BFGS: 113 02:05:29 -163.134302 17.4729 BFGS: 114 02:05:29 -165.949166 18.1173 BFGS: 115 02:05:29 -168.883934 18.7976 BFGS: 116 02:05:29 -171.950275 19.5317 BFGS: 117 02:05:29 -175.162365 20.2919 BFGS: 118 02:05:29 -178.538186 21.1006 BFGS: 119 02:05:29 -182.099812 21.9615 BFGS: 120 02:05:29 -185.876009 22.8790 BFGS: 121 02:05:29 -189.903626 23.8668 BFGS: 122 02:05:29 -194.227593 24.9023 BFGS: 123 02:05:30 -198.902476 26.0054 BFGS: 124 02:05:30 -203.978997 27.1339 BFGS: 125 02:05:30 -209.476039 28.2370 BFGS: 126 02:05:30 -215.326231 29.1787 BFGS: 127 02:05:30 -221.279531 29.8423 BFGS: 128 02:05:30 -226.340130 30.0405 BFGS: 129 02:05:30 -231.505756 30.0802 BFGS: 130 02:05:30 -236.806973 29.6449 BFGS: 131 02:05:30 -241.122441 29.4346 BFGS: 132 02:05:30 -245.379599 29.2060 BFGS: 133 02:05:30 -249.621957 28.9687 BFGS: 134 02:05:31 -253.848289 28.6676 BFGS: 135 02:05:31 -258.058744 28.3041 BFGS: 136 02:05:31 -262.251094 27.8575 BFGS: 137 02:05:31 -266.414368 27.3195 BFGS: 138 02:05:31 -270.550954 26.7205 BFGS: 139 02:05:31 -274.651201 26.0273 BFGS: 140 02:05:31 -278.712254 25.2192 BFGS: 141 02:05:31 -282.721319 24.3279 BFGS: 142 02:05:31 -286.677853 23.3091 BFGS: 143 02:05:31 -290.568206 22.1760 BFGS: 144 02:05:32 -294.391696 23.8868 BFGS: 145 02:05:32 -298.136395 26.4559 BFGS: 146 02:05:32 -301.810879 28.7081 BFGS: 147 02:05:32 -305.399806 30.6043 BFGS: 148 02:05:32 -308.938707 31.6325 BFGS: 149 02:05:32 -312.446916 31.8709 BFGS: 150 02:05:32 -316.026142 30.2926 BFGS: 151 02:05:32 -319.647559 27.6747 BFGS: 152 02:05:32 -323.334265 22.8321 BFGS: 153 02:05:33 -326.964355 16.8075 BFGS: 154 02:05:33 -330.455765 9.1247 BFGS: 155 02:05:33 -333.649060 8.7037 BFGS: 156 02:05:33 -336.502054 14.5709 BFGS: 157 02:05:33 -339.001664 21.0635 BFGS: 158 02:05:33 -341.291764 27.1916 BFGS: 159 02:05:33 -343.585553 32.9228 BFGS: 160 02:05:33 -346.009087 38.4561 BFGS: 161 02:05:34 -349.939656 36.7804 BFGS: 162 02:05:34 -355.229017 35.4031 BFGS: 163 02:05:34 -361.428990 31.1356 BFGS: 164 02:05:34 -369.270724 30.1528 BFGS: 165 02:05:34 -377.901109 28.2360 BFGS: 166 02:05:34 -384.120563 27.4678 BFGS: 167 02:05:34 -393.514980 25.7129 BFGS: 168 02:05:35 -402.898489 27.3691 BFGS: 169 02:05:35 -411.550046 28.2003 BFGS: 170 02:05:35 -419.390675 28.3902 BFGS: 171 02:05:35 -426.309660 28.1342 BFGS: 172 02:05:35 -432.984182 35.7125 BFGS: 173 02:05:35 -439.923022 41.9468 BFGS: 174 02:05:36 -447.769438 45.4213 BFGS: 175 02:05:36 -456.665957 46.7569 BFGS: 176 02:05:36 -466.446167 46.8596 BFGS: 177 02:05:36 -476.924470 46.3205 BFGS: 178 02:05:36 -487.994064 45.4452 BFGS: 179 02:05:37 -499.554959 44.3778 BFGS: 180 02:05:37 -511.550631 43.1789 BFGS: 181 02:05:37 -523.919073 41.8967 BFGS: 182 02:05:37 -536.661092 40.5397 BFGS: 183 02:05:37 -549.689725 40.9545 BFGS: 184 02:05:38 -562.969836 41.7465 BFGS: 185 02:05:38 -576.460698 42.2042 BFGS: 186 02:05:38 -590.012450 42.0287 BFGS: 187 02:05:38 -603.548721 41.3182 BFGS: 188 02:05:38 -616.505689 39.0730 BFGS: 189 02:05:39 -628.579186 34.9820 BFGS: 190 02:05:39 -639.093147 34.7604 BFGS: 191 02:05:39 -649.434700 34.8763 BFGS: 192 02:05:39 -658.513890 33.9906 BFGS: 193 02:05:40 -667.679736 32.1139 BFGS: 194 02:05:40 -674.643981 32.7191 BFGS: 195 02:05:40 -682.388454 35.4386 BFGS: 196 02:05:40 -689.321856 41.7358 BFGS: 197 02:05:41 -694.165987 47.6435 BFGS: 198 02:05:41 -697.628828 59.4544 BFGS: 199 02:05:41 -702.925936 53.7955 BFGS: 200 02:05:42 -722.802872 29.4837 BFGS: 201 02:05:42 -730.789840 23.0664 BFGS: 202 02:05:42 -732.382140 17.8810 BFGS: 203 02:05:42 -732.857350 15.6499 BFGS: 204 02:05:43 -733.086654 15.0040 BFGS: 205 02:05:43 -735.047875 19.8431 BFGS: 206 02:05:43 -738.058016 25.6943 BFGS: 207 02:05:43 -742.039329 25.5387 BFGS: 208 02:05:44 -743.344282 16.9884 BFGS: 209 02:05:44 -743.642013 10.9294 BFGS: 210 02:05:44 -743.680542 10.7851 BFGS: 211 02:05:45 -743.689336 10.9232 BFGS: 212 02:05:45 -743.770287 11.7044 BFGS: 213 02:05:45 -743.853806 12.0326 BFGS: 214 02:05:45 -744.235476 12.8612 BFGS: 215 02:05:46 -745.080697 13.7465 BFGS: 216 02:05:46 -747.383064 14.3297 BFGS: 217 02:05:46 -750.471080 12.8025 BFGS: 218 02:05:47 -753.045058 9.5005 BFGS: 219 02:05:47 -755.257753 6.2328 BFGS: 220 02:05:47 -756.922779 3.0585 BFGS: 221 02:05:47 -757.553465 2.2038 BFGS: 222 02:05:48 -757.728816 1.1564 BFGS: 223 02:05:48 -757.762259 0.5133 BFGS: 224 02:05:48 -757.770663 0.2491 BFGS: 225 02:05:48 -757.773792 0.1136 BFGS: 226 02:05:49 -757.774085 0.0116 BFGS: 227 02:05:49 -757.774112 0.0390 BFGS: 228 02:05:49 -757.773831 0.0502 BFGS: 229 02:05:50 -757.774129 0.0279 BFGS: 230 02:05:50 -757.774132 0.0117 BFGS: 231 02:05:50 -757.774133 0.0031 BFGS: 232 02:05:50 -757.774133 0.0002 BFGS: 233 02:05:51 -757.774133 0.0000 BFGS: 234 02:05:51 -757.774133 0.0000 BFGS: 235 02:05:51 -757.774133 0.0000 BFGS: 236 02:05:51 -757.774133 0.0000 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.