element(s): ['P'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3066', '3.400502', '1.377185', '0.90570471', '0.086509741'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0.90570471 0.08650974]] spacegroup = 64 cell = [[3.3066, 0, 0], [0, 11.2441, 0], [0, 0, 4.5538]] ========================================= Step Time Energy fmax BFGS: 0 16:42:12 -84.712602 14.1185 BFGS: 1 16:42:12 -87.541929 13.4184 BFGS: 2 16:42:12 -89.562570 13.0486 BFGS: 3 16:42:12 -91.029632 12.5711 BFGS: 4 16:42:12 -92.302523 12.3106 BFGS: 5 16:42:13 -93.479218 12.1084 BFGS: 6 16:42:13 -94.634802 12.0665 BFGS: 7 16:42:13 -95.776977 11.9525 BFGS: 8 16:42:13 -96.920528 11.8807 BFGS: 9 16:42:13 -98.062678 11.8282 BFGS: 10 16:42:13 -99.207645 11.8253 BFGS: 11 16:42:13 -100.268654 11.1716 BFGS: 12 16:42:13 -101.387413 10.9312 BFGS: 13 16:42:13 -102.613871 11.4849 BFGS: 14 16:42:13 -103.894805 13.8356 BFGS: 15 16:42:13 -105.197652 14.0132 BFGS: 16 16:42:13 -106.574611 14.5147 BFGS: 17 16:42:13 -108.050349 15.0597 BFGS: 18 16:42:13 -109.632822 15.7203 BFGS: 19 16:42:13 -111.326086 16.4651 BFGS: 20 16:42:13 -113.132224 17.2961 BFGS: 21 16:42:13 -115.060234 18.2279 BFGS: 22 16:42:13 -117.099764 19.1754 BFGS: 23 16:42:13 -119.254020 20.1761 BFGS: 24 16:42:13 -121.527009 21.2847 BFGS: 25 16:42:13 -123.910684 22.3944 BFGS: 26 16:42:13 -126.420901 23.5319 BFGS: 27 16:42:13 -129.056927 24.7006 BFGS: 28 16:42:13 -131.817480 25.9326 BFGS: 29 16:42:13 -134.696799 27.1622 BFGS: 30 16:42:13 -137.702837 28.4184 BFGS: 31 16:42:13 -140.833454 29.6927 BFGS: 32 16:42:13 -144.084873 30.9772 BFGS: 33 16:42:13 -147.451111 32.3010 BFGS: 34 16:42:13 -150.928306 33.6050 BFGS: 35 16:42:13 -154.487786 34.8431 BFGS: 36 16:42:13 -158.129333 36.0650 BFGS: 37 16:42:13 -161.801266 37.2247 BFGS: 38 16:42:13 -165.460954 38.2516 BFGS: 39 16:42:13 -169.074288 39.1613 BFGS: 40 16:42:13 -172.572894 39.9408 BFGS: 41 16:42:13 -175.884291 40.5851 BFGS: 42 16:42:13 -178.954558 41.1425 BFGS: 43 16:42:13 -182.116559 41.5057 BFGS: 44 16:42:13 -185.441316 41.6802 BFGS: 45 16:42:13 -189.044026 41.4528 BFGS: 46 16:42:13 -192.728883 40.5787 BFGS: 47 16:42:13 -196.041191 39.1829 BFGS: 48 16:42:13 -199.004346 37.3819 BFGS: 49 16:42:13 -201.684785 35.1532 BFGS: 50 16:42:13 -204.137192 32.5168 BFGS: 51 16:42:13 -206.467045 29.4689 BFGS: 52 16:42:13 -208.570676 26.0537 BFGS: 53 16:42:13 -209.995890 23.6545 BFGS: 54 16:42:13 -211.115772 22.0337 BFGS: 55 16:42:13 -212.114684 20.6878 BFGS: 56 16:42:13 -213.059833 19.4726 BFGS: 57 16:42:13 -213.985234 20.1130 BFGS: 58 16:42:13 -214.908477 22.8124 BFGS: 59 16:42:14 -215.837623 25.6171 BFGS: 60 16:42:14 -216.776429 28.5379 BFGS: 61 16:42:14 -217.732948 31.5743 BFGS: 62 16:42:14 -218.721656 34.7068 BFGS: 63 16:42:14 -219.747858 37.9660 BFGS: 64 16:42:14 -220.826242 41.3649 BFGS: 65 16:42:14 -221.996477 44.8376 BFGS: 66 16:42:14 -223.299873 48.4398 BFGS: 67 16:42:14 -224.836781 51.9382 BFGS: 68 16:42:14 -226.697022 55.7206 BFGS: 69 16:42:14 -228.397831 58.0346 BFGS: 70 16:42:14 -229.911181 61.6112 BFGS: 71 16:42:14 -231.276255 65.9174 BFGS: 72 16:42:14 -232.481515 70.4047 BFGS: 73 16:42:14 -233.357582 75.4908 BFGS: 74 16:42:14 -234.159257 80.7134 BFGS: 75 16:42:14 -234.903298 85.9991 BFGS: 76 16:42:14 -235.605712 91.5783 BFGS: 77 16:42:14 -236.269409 97.3213 BFGS: 78 16:42:14 -236.895107 103.3585 BFGS: 79 16:42:14 -237.488290 109.6409 BFGS: 80 16:42:14 -238.057905 116.0376 BFGS: 81 16:42:14 -238.611919 122.7851 BFGS: 82 16:42:14 -239.176840 129.6330 BFGS: 83 16:42:15 -239.807303 136.4632 BFGS: 84 16:42:15 -240.619085 142.8525 BFGS: 85 16:42:15 -241.655906 146.1008 BFGS: 86 16:42:15 -242.543512 144.3907 BFGS: 87 16:42:15 -243.281430 140.7754 BFGS: 88 16:42:15 -243.871745 136.7330 BFGS: 89 16:42:15 -244.356483 132.8760 BFGS: 90 16:42:15 -244.803168 129.4357 BFGS: 91 16:42:15 -245.247479 126.3395 BFGS: 92 16:42:15 -245.710435 123.5208 BFGS: 93 16:42:15 -246.184693 120.7119 BFGS: 94 16:42:15 -246.666554 117.9893 BFGS: 95 16:42:15 -247.144405 115.1516 BFGS: 96 16:42:15 -247.623221 112.2298 BFGS: 97 16:42:15 -248.131735 109.0643 BFGS: 98 16:42:15 -248.687788 105.6534 BFGS: 99 16:42:15 -249.292509 102.0787 BFGS: 100 16:42:15 -249.944793 98.3265 BFGS: 101 16:42:15 -250.644444 94.5452 BFGS: 102 16:42:15 -251.391973 90.7164 BFGS: 103 16:42:15 -252.183922 86.8658 BFGS: 104 16:42:16 -253.017013 82.9801 BFGS: 105 16:42:16 -253.885184 79.1113 BFGS: 106 16:42:16 -254.783392 75.1825 BFGS: 107 16:42:16 -255.709001 71.3843 BFGS: 108 16:42:16 -256.655210 67.6070 BFGS: 109 16:42:16 -257.616722 63.8588 BFGS: 110 16:42:16 -258.593146 60.1560 BFGS: 111 16:42:16 -259.570966 56.5554 BFGS: 112 16:42:16 -260.544573 53.0074 BFGS: 113 16:42:16 -261.508044 49.5013 BFGS: 114 16:42:16 -262.464565 46.1217 BFGS: 115 16:42:16 -263.407332 42.7957 BFGS: 116 16:42:16 -264.329270 39.5477 BFGS: 117 16:42:16 -265.224854 36.2880 BFGS: 118 16:42:16 -266.089074 33.2156 BFGS: 119 16:42:16 -266.912930 30.1802 BFGS: 120 16:42:16 -267.691381 27.2241 BFGS: 121 16:42:16 -268.418697 24.3562 BFGS: 122 16:42:16 -269.089313 21.5672 BFGS: 123 16:42:16 -269.698484 18.8553 BFGS: 124 16:42:16 -270.242017 16.2181 BFGS: 125 16:42:16 -270.719456 13.6294 BFGS: 126 16:42:16 -271.125665 11.1533 BFGS: 127 16:42:16 -271.456965 8.7045 BFGS: 128 16:42:16 -271.711632 6.3239 BFGS: 129 16:42:16 -271.888619 3.9837 BFGS: 130 16:42:16 -271.989808 1.6653 BFGS: 131 16:42:16 -272.014918 0.2948 BFGS: 132 16:42:16 -272.015038 0.2854 BFGS: 133 16:42:16 -272.015072 0.2801 BFGS: 134 16:42:16 -272.015093 0.2851 BFGS: 135 16:42:16 -272.015095 0.2878 BFGS: 136 16:42:16 -272.015099 0.2915 BFGS: 137 16:42:16 -272.015106 0.2966 BFGS: 138 16:42:17 -272.015128 0.3059 BFGS: 139 16:42:17 -272.015184 0.3226 BFGS: 140 16:42:17 -272.015337 0.3570 BFGS: 141 16:42:17 -272.015787 0.4375 BFGS: 142 16:42:17 -272.017456 0.6891 BFGS: 143 16:42:17 -272.023026 1.4089 BFGS: 144 16:42:17 -272.045533 2.0380 BFGS: 145 16:42:17 -272.097553 2.9031 BFGS: 146 16:42:17 -272.194610 3.6779 BFGS: 147 16:42:17 -272.348531 4.5987 BFGS: 148 16:42:17 -272.575202 5.6037 BFGS: 149 16:42:17 -272.890874 6.7067 BFGS: 150 16:42:17 -273.312846 7.8817 BFGS: 151 16:42:17 -273.857088 9.2572 BFGS: 152 16:42:17 -274.519786 10.5659 BFGS: 153 16:42:17 -275.300002 11.9096 BFGS: 154 16:42:17 -276.197045 13.2771 BFGS: 155 16:42:17 -277.214471 14.6027 BFGS: 156 16:42:17 -278.349327 15.8171 BFGS: 157 16:42:17 -279.579024 16.7758 BFGS: 158 16:42:17 -280.899311 17.4865 BFGS: 159 16:42:17 -282.292695 17.9413 BFGS: 160 16:42:17 -283.733059 18.0159 BFGS: 161 16:42:17 -285.189988 17.2789 BFGS: 162 16:42:17 -286.635040 15.8239 BFGS: 163 16:42:17 -287.974902 13.4727 BFGS: 164 16:42:17 -289.078277 10.4383 BFGS: 165 16:42:17 -289.905895 6.9701 BFGS: 166 16:42:17 -290.445879 3.7206 BFGS: 167 16:42:17 -290.713028 1.9808 BFGS: 168 16:42:17 -290.758595 1.2413 BFGS: 169 16:42:17 -290.765580 1.4002 BFGS: 170 16:42:17 -290.778694 1.5703 BFGS: 171 16:42:18 -290.784971 1.4075 BFGS: 172 16:42:18 -290.799054 0.8663 BFGS: 173 16:42:18 -290.807252 0.4869 BFGS: 174 16:42:18 -290.810491 0.1812 BFGS: 175 16:42:18 -290.810769 0.0401 BFGS: 176 16:42:18 -290.810780 0.0077 BFGS: 177 16:42:18 -290.810780 0.0015 BFGS: 178 16:42:18 -290.810780 0.0002 BFGS: 179 16:42:18 -290.810780 0.0000 BFGS: 180 16:42:18 -290.810780 0.0000 BFGS: 181 16:42:18 -290.810780 0.0000 Minimization converged after 181 steps. Maximum force component: 1.0825701432569478e-08 eV/Angstrom Maximum stress component: 7.185867625023994e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 8.66765604e-01 1.00000000e+00] [0.00000000e+00 6.33234396e-01 5.00000000e-01] [2.76155740e-32 3.66765604e-01 5.00000000e-01] [1.48684787e-32 1.33234396e-01 2.85393931e-12] [5.00000000e-01 3.66765604e-01 1.00000000e+00] [5.00000000e-01 1.33234396e-01 5.00000000e-01] [5.00000000e-01 8.66765604e-01 5.00000000e-01] [5.00000000e-01 6.33234396e-01 2.85393931e-12]] cellpar = Cell([[3.539136910364216, -1.015903554125108e-34, 0.0], [9.793854401339787e-35, 7.571523611025361, 0.0], [0.0, 0.0, 2.0993130545731655]]) forces = [[ 1.40031715e-43 1.08257014e-08 1.75396258e-09] [-1.40031715e-43 -1.08257014e-08 1.75396258e-09] [ 1.40031715e-43 1.08257014e-08 -1.75396258e-09] [-1.40031715e-43 -1.08257014e-08 -1.75396258e-09] [ 1.40031715e-43 1.08257014e-08 1.75396258e-09] [-1.40031715e-43 -1.08257014e-08 1.75396258e-09] [ 1.40031715e-43 1.08257014e-08 -1.75396258e-09] [-1.40031715e-43 -1.08257014e-08 -1.75396258e-09]] stress = [-7.18586763e-10 3.68644391e-10 -6.02557152e-11 0.00000000e+00 0.00000000e+00 3.11197815e-44] energy per atom = -36.35134747003427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.