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 09:41:34 -84.712602 14.118506 BFGS: 1 09:41:35 -87.541929 13.418389 BFGS: 2 09:41:35 -89.562570 13.048640 BFGS: 3 09:41:35 -91.029632 12.571070 BFGS: 4 09:41:35 -92.302523 12.310552 BFGS: 5 09:41:35 -93.479218 12.108390 BFGS: 6 09:41:35 -94.634802 12.066522 BFGS: 7 09:41:35 -95.776977 11.952484 BFGS: 8 09:41:35 -96.920528 11.880695 BFGS: 9 09:41:35 -98.062678 11.828209 BFGS: 10 09:41:35 -99.207645 11.825258 BFGS: 11 09:41:35 -100.268654 11.171570 BFGS: 12 09:41:35 -101.387413 10.931201 BFGS: 13 09:41:35 -102.613871 11.484943 BFGS: 14 09:41:35 -103.894805 13.835624 BFGS: 15 09:41:35 -105.197652 14.013240 BFGS: 16 09:41:35 -106.574611 14.514691 BFGS: 17 09:41:35 -108.050349 15.059694 BFGS: 18 09:41:35 -109.632822 15.720287 BFGS: 19 09:41:35 -111.326086 16.465073 BFGS: 20 09:41:35 -113.132224 17.296085 BFGS: 21 09:41:35 -115.060234 18.227909 BFGS: 22 09:41:35 -117.099764 19.175432 BFGS: 23 09:41:35 -119.254020 20.176059 BFGS: 24 09:41:35 -121.527009 21.284663 BFGS: 25 09:41:35 -123.910684 22.394413 BFGS: 26 09:41:35 -126.420901 23.531904 BFGS: 27 09:41:35 -129.056927 24.700556 BFGS: 28 09:41:35 -131.817480 25.932648 BFGS: 29 09:41:35 -134.696799 27.162203 BFGS: 30 09:41:35 -137.702837 28.418372 BFGS: 31 09:41:35 -140.833454 29.692739 BFGS: 32 09:41:35 -144.084873 30.977201 BFGS: 33 09:41:35 -147.451111 32.301026 BFGS: 34 09:41:36 -150.928306 33.604957 BFGS: 35 09:41:36 -154.487786 34.843088 BFGS: 36 09:41:36 -158.129333 36.064984 BFGS: 37 09:41:36 -161.801266 37.224671 BFGS: 38 09:41:36 -165.460954 38.251566 BFGS: 39 09:41:36 -169.074288 39.161269 BFGS: 40 09:41:36 -172.572894 39.940780 BFGS: 41 09:41:36 -175.884291 40.585056 BFGS: 42 09:41:36 -178.954558 41.142542 BFGS: 43 09:41:36 -182.116559 41.505676 BFGS: 44 09:41:37 -185.441316 41.680165 BFGS: 45 09:41:37 -189.044026 41.452799 BFGS: 46 09:41:37 -192.728883 40.578728 BFGS: 47 09:41:37 -196.041191 39.182947 BFGS: 48 09:41:37 -199.004346 37.381941 BFGS: 49 09:41:37 -201.684785 35.153216 BFGS: 50 09:41:37 -204.137192 32.516815 BFGS: 51 09:41:37 -206.467045 29.468897 BFGS: 52 09:41:37 -208.570676 26.053682 BFGS: 53 09:41:37 -209.995890 23.654456 BFGS: 54 09:41:37 -211.115772 22.033736 BFGS: 55 09:41:37 -212.114684 20.687834 BFGS: 56 09:41:38 -213.059833 19.472554 BFGS: 57 09:41:38 -213.985234 20.113000 BFGS: 58 09:41:38 -214.908477 22.812436 BFGS: 59 09:41:38 -215.837623 25.617102 BFGS: 60 09:41:38 -216.776429 28.537946 BFGS: 61 09:41:38 -217.732948 31.574333 BFGS: 62 09:41:38 -218.721656 34.706758 BFGS: 63 09:41:38 -219.747858 37.966028 BFGS: 64 09:41:38 -220.826242 41.364855 BFGS: 65 09:41:39 -221.996477 44.837598 BFGS: 66 09:41:39 -223.299873 48.439761 BFGS: 67 09:41:39 -224.836781 51.938183 BFGS: 68 09:41:39 -226.697022 55.720587 BFGS: 69 09:41:39 -228.397831 58.034618 BFGS: 70 09:41:39 -229.911181 61.611219 BFGS: 71 09:41:39 -231.276255 65.917433 BFGS: 72 09:41:39 -232.481515 70.404710 BFGS: 73 09:41:39 -233.357582 75.490770 BFGS: 74 09:41:40 -234.159257 80.713368 BFGS: 75 09:41:40 -234.903298 85.999135 BFGS: 76 09:41:40 -235.605712 91.578283 BFGS: 77 09:41:40 -236.269409 97.321328 BFGS: 78 09:41:40 -236.895107 103.358494 BFGS: 79 09:41:40 -237.488290 109.640860 BFGS: 80 09:41:40 -238.057905 116.037567 BFGS: 81 09:41:40 -238.611919 122.785078 BFGS: 82 09:41:40 -239.176840 129.632987 BFGS: 83 09:41:40 -239.807303 136.463218 BFGS: 84 09:41:40 -240.619085 142.852461 BFGS: 85 09:41:40 -241.655906 146.100783 BFGS: 86 09:41:40 -242.543512 144.390700 BFGS: 87 09:41:40 -243.281430 140.775397 BFGS: 88 09:41:41 -243.871745 136.733034 BFGS: 89 09:41:41 -244.356483 132.875960 BFGS: 90 09:41:41 -244.803168 129.435735 BFGS: 91 09:41:41 -245.247479 126.339482 BFGS: 92 09:41:42 -245.710435 123.520834 BFGS: 93 09:41:42 -246.184693 120.711934 BFGS: 94 09:41:42 -246.666554 117.989341 BFGS: 95 09:41:42 -247.144405 115.151631 BFGS: 96 09:41:42 -247.623221 112.229804 BFGS: 97 09:41:42 -248.131735 109.064341 BFGS: 98 09:41:42 -248.687788 105.653378 BFGS: 99 09:41:43 -249.292509 102.078714 BFGS: 100 09:41:43 -249.944793 98.326523 BFGS: 101 09:41:43 -250.644444 94.545197 BFGS: 102 09:41:43 -251.391973 90.716368 BFGS: 103 09:41:43 -252.183922 86.865758 BFGS: 104 09:41:44 -253.017013 82.980059 BFGS: 105 09:41:44 -253.885184 79.111290 BFGS: 106 09:41:44 -254.783392 75.182549 BFGS: 107 09:41:44 -255.709001 71.384283 BFGS: 108 09:41:44 -256.655210 67.607006 BFGS: 109 09:41:45 -257.616722 63.858751 BFGS: 110 09:41:45 -258.593146 60.156037 BFGS: 111 09:41:45 -259.570966 56.555372 BFGS: 112 09:41:45 -260.544573 53.007376 BFGS: 113 09:41:46 -261.508044 49.501280 BFGS: 114 09:41:46 -262.464565 46.121713 BFGS: 115 09:41:46 -263.407332 42.795677 BFGS: 116 09:41:46 -264.329270 39.547744 BFGS: 117 09:41:46 -265.224854 36.288024 BFGS: 118 09:41:47 -266.089074 33.215567 BFGS: 119 09:41:47 -266.912930 30.180221 BFGS: 120 09:41:47 -267.691381 27.224135 BFGS: 121 09:41:47 -268.418697 24.356189 BFGS: 122 09:41:48 -269.089313 21.567206 BFGS: 123 09:41:48 -269.698484 18.855272 BFGS: 124 09:41:48 -270.242017 16.218124 BFGS: 125 09:41:48 -270.719456 13.629387 BFGS: 126 09:41:48 -271.125665 11.153301 BFGS: 127 09:41:48 -271.456965 8.704517 BFGS: 128 09:41:49 -271.711632 6.323854 BFGS: 129 09:41:49 -271.888619 3.983717 BFGS: 130 09:41:49 -271.989808 1.665291 BFGS: 131 09:41:49 -272.014918 0.294814 BFGS: 132 09:41:49 -272.015038 0.285375 BFGS: 133 09:41:49 -272.015072 0.280113 BFGS: 134 09:41:49 -272.015093 0.285124 BFGS: 135 09:41:49 -272.015095 0.287763 BFGS: 136 09:41:49 -272.015099 0.291514 BFGS: 137 09:41:49 -272.015106 0.296598 BFGS: 138 09:41:50 -272.015128 0.305879 BFGS: 139 09:41:50 -272.015184 0.322620 BFGS: 140 09:41:50 -272.015337 0.356974 BFGS: 141 09:41:50 -272.015787 0.437479 BFGS: 142 09:41:50 -272.017456 0.689084 BFGS: 143 09:41:50 -272.023026 1.408937 BFGS: 144 09:41:50 -272.045533 2.038001 BFGS: 145 09:41:50 -272.097553 2.903107 BFGS: 146 09:41:51 -272.194610 3.677912 BFGS: 147 09:41:51 -272.348531 4.598659 BFGS: 148 09:41:51 -272.575202 5.603679 BFGS: 149 09:41:51 -272.890874 6.706652 BFGS: 150 09:41:51 -273.312846 7.881663 BFGS: 151 09:41:51 -273.857088 9.257236 BFGS: 152 09:41:51 -274.519786 10.565930 BFGS: 153 09:41:51 -275.300002 11.909586 BFGS: 154 09:41:51 -276.197045 13.277149 BFGS: 155 09:41:52 -277.214471 14.602661 BFGS: 156 09:41:52 -278.349327 15.817136 BFGS: 157 09:41:52 -279.579024 16.775844 BFGS: 158 09:41:52 -280.899311 17.486451 BFGS: 159 09:41:52 -282.292695 17.941302 BFGS: 160 09:41:52 -283.733059 18.015876 BFGS: 161 09:41:52 -285.189988 17.278869 BFGS: 162 09:41:52 -286.635040 15.823933 BFGS: 163 09:41:52 -287.974902 13.472659 BFGS: 164 09:41:53 -289.078277 10.438281 BFGS: 165 09:41:53 -289.905895 6.970080 BFGS: 166 09:41:53 -290.445879 3.720604 BFGS: 167 09:41:53 -290.713028 1.980759 BFGS: 168 09:41:53 -290.758595 1.241342 BFGS: 169 09:41:53 -290.765580 1.400173 BFGS: 170 09:41:53 -290.778694 1.570330 BFGS: 171 09:41:53 -290.784971 1.407477 BFGS: 172 09:41:53 -290.799054 0.866349 BFGS: 173 09:41:53 -290.807252 0.486884 BFGS: 174 09:41:54 -290.810491 0.181223 BFGS: 175 09:41:54 -290.810769 0.040070 BFGS: 176 09:41:54 -290.810780 0.007670 BFGS: 177 09:41:54 -290.810780 0.001531 BFGS: 178 09:41:54 -290.810780 0.000192 BFGS: 179 09:41:54 -290.810780 0.000012 BFGS: 180 09:41:54 -290.810780 0.000000 BFGS: 181 09:41:54 -290.810780 0.000000 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.