element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 16:27:52 -326.883229 37.386685 BFGS: 1 16:27:52 -324.852834 36.390517 BFGS: 2 16:27:53 -322.847494 35.425507 BFGS: 3 16:27:53 -320.866735 34.490506 BFGS: 4 16:27:53 -318.910783 33.583850 BFGS: 5 16:27:53 -316.977860 32.705670 BFGS: 6 16:27:53 -315.068153 31.854338 BFGS: 7 16:27:53 -313.181506 31.028845 BFGS: 8 16:27:53 -311.317238 30.228309 BFGS: 9 16:27:54 -309.475133 29.451642 BFGS: 10 16:27:54 -307.654741 28.698361 BFGS: 11 16:27:54 -305.855446 27.967490 BFGS: 12 16:27:54 -304.077227 27.258201 BFGS: 13 16:27:54 -302.319526 26.569755 BFGS: 14 16:27:54 -300.581912 25.901455 BFGS: 15 16:27:54 -298.864357 25.252557 BFGS: 16 16:27:54 -297.166219 24.622437 BFGS: 17 16:27:54 -295.487312 24.010437 BFGS: 18 16:27:54 -293.827316 23.415938 BFGS: 19 16:27:54 -292.185838 21.328681 BFGS: 20 16:27:54 -290.562551 20.781666 BFGS: 21 16:27:54 -288.957286 20.250395 BFGS: 22 16:27:55 -287.369522 19.734369 BFGS: 23 16:27:55 -285.799136 19.233067 BFGS: 24 16:27:55 -284.245862 18.745997 BFGS: 25 16:27:55 -282.709407 18.272692 BFGS: 26 16:27:55 -281.189810 17.812329 BFGS: 27 16:27:55 -279.686134 17.365266 BFGS: 28 16:27:55 -278.198355 16.930672 BFGS: 29 16:27:55 -276.726383 16.508137 BFGS: 30 16:27:55 -275.269871 16.097274 BFGS: 31 16:27:55 -273.828636 15.697709 BFGS: 32 16:27:55 -272.402334 15.309088 BFGS: 33 16:27:55 -270.991000 14.931050 BFGS: 34 16:27:55 -269.594038 14.563286 BFGS: 35 16:27:55 -268.211481 14.205459 BFGS: 36 16:27:56 -266.843045 13.857255 BFGS: 37 16:27:56 -265.488552 13.518373 BFGS: 38 16:27:56 -264.148171 13.188062 BFGS: 39 16:27:56 -262.820786 12.867040 BFGS: 40 16:27:56 -261.506543 12.554518 BFGS: 41 16:27:56 -260.205545 12.250210 BFGS: 42 16:27:56 -258.917289 11.953895 BFGS: 43 16:27:56 -257.641787 11.665313 BFGS: 44 16:27:56 -256.378838 11.384237 BFGS: 45 16:27:56 -255.128178 11.110438 BFGS: 46 16:27:56 -253.889647 10.843706 BFGS: 47 16:27:56 -252.663382 10.583563 BFGS: 48 16:27:56 -251.448638 10.330361 BFGS: 49 16:27:56 -250.245570 10.083605 BFGS: 50 16:27:56 -249.053838 9.843129 BFGS: 51 16:27:56 -247.873424 9.608728 BFGS: 52 16:27:57 -246.704157 9.380233 BFGS: 53 16:27:57 -245.545876 9.157470 BFGS: 54 16:27:57 -244.398450 8.940272 BFGS: 55 16:27:57 -243.261684 8.728485 BFGS: 56 16:27:57 -242.135458 8.521949 BFGS: 57 16:27:57 -241.019628 8.320515 BFGS: 58 16:27:57 -239.914034 8.124042 BFGS: 59 16:27:57 -238.818557 7.932384 BFGS: 60 16:27:57 -237.732957 7.745421 BFGS: 61 16:27:57 -236.657192 7.563007 BFGS: 62 16:27:57 -235.591171 7.385013 BFGS: 63 16:27:57 -234.534709 7.211323 BFGS: 64 16:27:57 -233.487690 7.041816 BFGS: 65 16:27:57 -232.449928 6.876378 BFGS: 66 16:27:57 -231.421961 6.714466 BFGS: 67 16:27:57 -230.402459 6.556868 BFGS: 68 16:27:57 -229.391824 6.403012 BFGS: 69 16:27:57 -228.390076 6.252792 BFGS: 70 16:27:58 -227.397030 6.106113 BFGS: 71 16:27:58 -226.412587 5.962876 BFGS: 72 16:27:58 -225.436645 5.822993 BFGS: 73 16:27:58 -224.469067 5.686372 BFGS: 74 16:27:58 -223.509778 5.552927 BFGS: 75 16:27:58 -222.558632 5.422577 BFGS: 76 16:27:58 -221.615534 5.295238 BFGS: 77 16:27:58 -220.680460 5.170825 BFGS: 78 16:27:58 -219.753194 5.049266 BFGS: 79 16:27:58 -218.834830 4.929689 BFGS: 80 16:27:58 -217.922970 4.813677 BFGS: 81 16:27:58 -217.018586 4.700310 BFGS: 82 16:27:58 -216.121741 4.589498 BFGS: 83 16:27:59 -215.232242 4.481194 BFGS: 84 16:27:59 -214.350091 4.375315 BFGS: 85 16:27:59 -213.475129 4.271814 BFGS: 86 16:27:59 -212.607273 4.170625 BFGS: 87 16:27:59 -211.746460 4.071688 BFGS: 88 16:27:59 -210.892573 3.974952 BFGS: 89 16:27:59 -210.045568 3.880356 BFGS: 90 16:27:59 -209.205340 3.787849 BFGS: 91 16:27:59 -208.371649 3.141482 BFGS: 92 16:27:59 -207.544768 3.056949 BFGS: 93 16:27:59 -206.724431 2.974342 BFGS: 94 16:27:59 -205.910539 2.893617 BFGS: 95 16:27:59 -205.103028 2.814721 BFGS: 96 16:28:00 -204.301828 2.737609 BFGS: 97 16:28:00 -203.506870 2.662238 BFGS: 98 16:28:00 -202.718065 2.588568 BFGS: 99 16:28:00 -201.935376 2.516552 BFGS: 100 16:28:00 -201.158683 2.446153 BFGS: 101 16:28:00 -200.387949 2.377330 BFGS: 102 16:28:00 -199.623114 2.310043 BFGS: 103 16:28:00 -198.864091 2.244257 BFGS: 104 16:28:00 -198.110808 2.179936 BFGS: 105 16:28:01 -197.363232 2.117041 BFGS: 106 16:28:01 -196.621243 2.055544 BFGS: 107 16:28:01 -195.884841 1.995406 BFGS: 108 16:28:01 -195.153912 1.936597 BFGS: 109 16:28:01 -194.428842 1.878825 BFGS: 110 16:28:01 -193.708693 1.822597 BFGS: 111 16:28:01 -192.993820 1.767606 BFGS: 112 16:28:01 -192.284264 1.713815 BFGS: 113 16:28:01 -191.579928 1.661200 BFGS: 114 16:28:02 -190.880730 1.609732 BFGS: 115 16:28:02 -190.186560 1.559391 BFGS: 116 16:28:02 -189.497446 1.510143 BFGS: 117 16:28:02 -188.813317 1.461964 BFGS: 118 16:28:02 -188.134117 1.414829 BFGS: 119 16:28:02 -187.459789 1.368716 BFGS: 120 16:28:02 -186.790282 1.323599 BFGS: 121 16:28:03 -186.125541 1.279456 BFGS: 122 16:28:03 -185.465529 1.236263 BFGS: 123 16:28:03 -184.810166 1.194001 BFGS: 124 16:28:03 -184.159414 1.152648 BFGS: 125 16:28:03 -183.513243 1.112182 BFGS: 126 16:28:03 -182.871582 1.072583 BFGS: 127 16:28:04 -182.234385 1.033833 BFGS: 128 16:28:04 -181.601609 0.995912 BFGS: 129 16:28:04 -180.973219 0.958799 BFGS: 130 16:28:04 -180.349165 0.922478 BFGS: 131 16:28:05 -179.729398 0.886931 BFGS: 132 16:28:05 -179.113876 0.852140 BFGS: 133 16:28:05 -178.502837 0.817929 BFGS: 134 16:28:05 -177.895656 0.784611 BFGS: 135 16:28:05 -177.292605 0.751998 BFGS: 136 16:28:05 -176.693636 0.720075 BFGS: 137 16:28:05 -176.098709 0.688825 BFGS: 138 16:28:05 -175.507744 0.658238 BFGS: 139 16:28:06 -174.920733 0.628297 BFGS: 140 16:28:06 -174.337644 0.598986 BFGS: 141 16:28:06 -173.758442 0.570292 BFGS: 142 16:28:06 -173.183095 0.542200 BFGS: 143 16:28:06 -172.611505 0.514702 BFGS: 144 16:28:06 -172.043682 0.487782 BFGS: 145 16:28:06 -171.479599 0.461425 BFGS: 146 16:28:06 -170.919227 0.435619 BFGS: 147 16:28:07 -170.362451 0.410359 BFGS: 148 16:28:07 -169.809318 0.385626 BFGS: 149 16:28:07 -169.259783 0.361409 BFGS: 150 16:28:07 -168.713766 0.337702 BFGS: 151 16:28:07 -168.171266 0.314489 BFGS: 152 16:28:07 -167.632270 0.291760 BFGS: 153 16:28:07 -167.096681 0.269509 BFGS: 154 16:28:07 -166.564527 0.247720 BFGS: 155 16:28:08 -166.035749 0.226387 BFGS: 156 16:28:08 -165.510304 0.205500 BFGS: 157 16:28:08 -164.988210 0.185045 BFGS: 158 16:28:08 -164.469353 0.165021 BFGS: 159 16:28:08 -163.953787 0.145412 BFGS: 160 16:28:08 -163.441414 0.126213 BFGS: 161 16:28:09 -162.932258 0.107413 BFGS: 162 16:28:09 -162.426245 0.089006 BFGS: 163 16:28:09 -161.923385 0.070980 BFGS: 164 16:28:09 -161.423610 0.053332 BFGS: 165 16:28:09 -160.926935 0.036049 BFGS: 166 16:28:09 -160.433276 0.019130 BFGS: 167 16:28:09 -159.942664 0.002560 BFGS: 168 16:28:09 -159.867135 0.000032 BFGS: 169 16:28:09 -159.866193 0.000000 BFGS: 170 16:28:10 -159.866189 0.000000 BFGS: 171 16:28:10 -159.866191 0.000000 BFGS: 172 16:28:10 -159.866265 0.000002 BFGS: 173 16:28:10 -159.866193 0.000000 BFGS: 174 16:28:10 -159.866194 0.000000 BFGS: 175 16:28:10 -159.866192 0.000000 BFGS: 176 16:28:10 -159.866180 0.000000 BFGS: 177 16:28:10 -159.866189 0.000000 BFGS: 178 16:28:10 -159.866192 0.000000 BFGS: 179 16:28:10 -159.866264 0.000002 BFGS: 180 16:28:11 -159.866192 0.000000 BFGS: 181 16:28:11 -159.866189 0.000000 BFGS: 182 16:28:11 -159.866190 0.000000 BFGS: 183 16:28:11 -159.866264 0.000002 BFGS: 184 16:28:11 -159.866193 0.000000 BFGS: 185 16:28:11 -159.866193 0.000000 BFGS: 186 16:28:11 -159.866192 0.000000 BFGS: 187 16:28:11 -159.866179 0.000000 BFGS: 188 16:28:11 -159.866188 0.000000 BFGS: 189 16:28:11 -159.866191 0.000000 BFGS: 190 16:28:11 -159.866264 0.000002 BFGS: 191 16:28:11 -159.866192 0.000000 BFGS: 192 16:28:11 -159.866188 0.000000 BFGS: 193 16:28:11 -159.866190 0.000000 BFGS: 194 16:28:12 -159.866264 0.000002 BFGS: 195 16:28:12 -159.866193 0.000000 BFGS: 196 16:28:12 -159.866193 0.000000 BFGS: 197 16:28:12 -159.866193 0.000000 BFGS: 198 16:28:12 -159.866192 0.000000 BFGS: 199 16:28:12 -159.866193 0.000000 BFGS: 200 16:28:12 -159.866193 0.000000 BFGS: 201 16:28:12 -159.866192 0.000000 BFGS: 202 16:28:12 -159.866192 0.000000 BFGS: 203 16:28:12 -159.866193 0.000000 BFGS: 204 16:28:12 -159.866192 0.000000 BFGS: 205 16:28:12 -159.866192 0.000000 BFGS: 206 16:28:12 -159.866193 0.000000 BFGS: 207 16:28:12 -159.866192 0.000000 BFGS: 208 16:28:12 -159.866192 0.000000 BFGS: 209 16:28:13 -159.866193 0.000000 BFGS: 210 16:28:13 -159.866193 0.000000 BFGS: 211 16:28:13 -159.866192 0.000000 BFGS: 212 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9796 16:31:35 -159.866193 0.000000 BFGS: 9797 16:31:35 -159.866193 0.000000 BFGS: 9798 16:31:35 -159.866192 0.000000 BFGS: 9799 16:31:35 -159.866192 0.000000 BFGS: 9800 16:31:35 -159.866193 0.000000 BFGS: 9801 16:31:35 -159.866192 0.000000 BFGS: 9802 16:31:35 -159.866192 0.000000 BFGS: 9803 16:31:35 -159.866193 0.000000 BFGS: 9804 16:31:35 -159.866193 0.000000 BFGS: 9805 16:31:35 -159.866192 0.000000 BFGS: 9806 16:31:35 -159.866193 0.000000 BFGS: 9807 16:31:36 -159.866193 0.000000 BFGS: 9808 16:31:36 -159.866192 0.000000 BFGS: 9809 16:31:36 -159.866193 0.000000 BFGS: 9810 16:31:36 -159.866193 0.000000 BFGS: 9811 16:31:36 -159.866192 0.000000 BFGS: 9812 16:31:36 -159.866192 0.000000 BFGS: 9813 16:31:36 -159.866193 0.000000 BFGS: 9814 16:31:36 -159.866192 0.000000 BFGS: 9815 16:31:36 -159.866192 0.000000 BFGS: 9816 16:31:36 -159.866193 0.000000 BFGS: 9817 16:31:36 -159.866193 0.000000 BFGS: 9818 16:31:36 -159.866192 0.000000 BFGS: 9819 16:31:36 -159.866193 0.000000 BFGS: 9820 16:31:36 -159.866193 0.000000 BFGS: 9821 16:31:36 -159.866192 0.000000 BFGS: 9822 16:31:36 -159.866193 0.000000 BFGS: 9823 16:31:36 -159.866193 0.000000 BFGS: 9824 16:31:36 -159.866192 0.000000 BFGS: 9825 16:31:36 -159.866192 0.000000 BFGS: 9826 16:31:36 -159.866193 0.000000 BFGS: 9827 16:31:36 -159.866192 0.000000 BFGS: 9828 16:31:36 -159.866192 0.000000 BFGS: 9829 16:31:36 -159.866193 0.000000 BFGS: 9830 16:31:36 -159.866193 0.000000 BFGS: 9831 16:31:36 -159.866192 0.000000 BFGS: 9832 16:31:36 -159.866193 0.000000 BFGS: 9833 16:31:36 -159.866193 0.000000 BFGS: 9834 16:31:36 -159.866192 0.000000 BFGS: 9835 16:31:36 -159.866193 0.000000 BFGS: 9836 16:31:36 -159.866193 0.000000 BFGS: 9837 16:31:36 -159.866192 0.000000 BFGS: 9838 16:31:36 -159.866192 0.000000 BFGS: 9839 16:31:36 -159.866193 0.000000 BFGS: 9840 16:31:36 -159.866192 0.000000 BFGS: 9841 16:31:36 -159.866192 0.000000 BFGS: 9842 16:31:36 -159.866193 0.000000 BFGS: 9843 16:31:36 -159.866193 0.000000 BFGS: 9844 16:31:36 -159.866192 0.000000 BFGS: 9845 16:31:36 -159.866193 0.000000 BFGS: 9846 16:31:36 -159.866193 0.000000 BFGS: 9847 16:31:36 -159.866192 0.000000 BFGS: 9848 16:31:36 -159.866193 0.000000 BFGS: 9849 16:31:36 -159.866193 0.000000 BFGS: 9850 16:31:36 -159.866192 0.000000 BFGS: 9851 16:31:36 -159.866192 0.000000 BFGS: 9852 16:31:36 -159.866193 0.000000 BFGS: 9853 16:31:36 -159.866192 0.000000 BFGS: 9854 16:31:36 -159.866192 0.000000 BFGS: 9855 16:31:36 -159.866193 0.000000 BFGS: 9856 16:31:36 -159.866193 0.000000 BFGS: 9857 16:31:37 -159.866192 0.000000 BFGS: 9858 16:31:37 -159.866193 0.000000 BFGS: 9859 16:31:37 -159.866193 0.000000 BFGS: 9860 16:31:37 -159.866192 0.000000 BFGS: 9861 16:31:37 -159.866193 0.000000 BFGS: 9862 16:31:37 -159.866193 0.000000 BFGS: 9863 16:31:37 -159.866192 0.000000 BFGS: 9864 16:31:37 -159.866192 0.000000 BFGS: 9865 16:31:37 -159.866193 0.000000 BFGS: 9866 16:31:37 -159.866192 0.000000 BFGS: 9867 16:31:37 -159.866192 0.000000 BFGS: 9868 16:31:37 -159.866193 0.000000 BFGS: 9869 16:31:37 -159.866193 0.000000 BFGS: 9870 16:31:37 -159.866192 0.000000 BFGS: 9871 16:31:37 -159.866193 0.000000 BFGS: 9872 16:31:37 -159.866193 0.000000 BFGS: 9873 16:31:37 -159.866192 0.000000 BFGS: 9874 16:31:37 -159.866193 0.000000 BFGS: 9875 16:31:37 -159.866193 0.000000 BFGS: 9876 16:31:37 -159.866192 0.000000 BFGS: 9877 16:31:37 -159.866192 0.000000 BFGS: 9878 16:31:37 -159.866193 0.000000 BFGS: 9879 16:31:37 -159.866192 0.000000 BFGS: 9880 16:31:37 -159.866192 0.000000 BFGS: 9881 16:31:37 -159.866193 0.000000 BFGS: 9882 16:31:37 -159.866193 0.000000 BFGS: 9883 16:31:37 -159.866192 0.000000 BFGS: 9884 16:31:37 -159.866193 0.000000 BFGS: 9885 16:31:37 -159.866193 0.000000 BFGS: 9886 16:31:37 -159.866192 0.000000 BFGS: 9887 16:31:37 -159.866193 0.000000 BFGS: 9888 16:31:37 -159.866193 0.000000 BFGS: 9889 16:31:37 -159.866192 0.000000 BFGS: 9890 16:31:37 -159.866192 0.000000 BFGS: 9891 16:31:37 -159.866193 0.000000 BFGS: 9892 16:31:37 -159.866192 0.000000 BFGS: 9893 16:31:37 -159.866192 0.000000 BFGS: 9894 16:31:37 -159.866193 0.000000 BFGS: 9895 16:31:37 -159.866193 0.000000 BFGS: 9896 16:31:37 -159.866192 0.000000 BFGS: 9897 16:31:37 -159.866193 0.000000 BFGS: 9898 16:31:37 -159.866193 0.000000 BFGS: 9899 16:31:37 -159.866192 0.000000 BFGS: 9900 16:31:37 -159.866193 0.000000 BFGS: 9901 16:31:37 -159.866193 0.000000 BFGS: 9902 16:31:37 -159.866192 0.000000 BFGS: 9903 16:31:37 -159.866192 0.000000 BFGS: 9904 16:31:38 -159.866193 0.000000 BFGS: 9905 16:31:38 -159.866192 0.000000 BFGS: 9906 16:31:38 -159.866192 0.000000 BFGS: 9907 16:31:38 -159.866193 0.000000 BFGS: 9908 16:31:38 -159.866193 0.000000 BFGS: 9909 16:31:38 -159.866192 0.000000 BFGS: 9910 16:31:38 -159.866193 0.000000 BFGS: 9911 16:31:38 -159.866193 0.000000 BFGS: 9912 16:31:38 -159.866192 0.000000 BFGS: 9913 16:31:38 -159.866193 0.000000 BFGS: 9914 16:31:38 -159.866193 0.000000 BFGS: 9915 16:31:38 -159.866192 0.000000 BFGS: 9916 16:31:38 -159.866192 0.000000 BFGS: 9917 16:31:38 -159.866193 0.000000 BFGS: 9918 16:31:38 -159.866192 0.000000 BFGS: 9919 16:31:38 -159.866192 0.000000 BFGS: 9920 16:31:38 -159.866193 0.000000 BFGS: 9921 16:31:38 -159.866193 0.000000 BFGS: 9922 16:31:38 -159.866192 0.000000 BFGS: 9923 16:31:38 -159.866193 0.000000 BFGS: 9924 16:31:38 -159.866193 0.000000 BFGS: 9925 16:31:38 -159.866192 0.000000 BFGS: 9926 16:31:38 -159.866193 0.000000 BFGS: 9927 16:31:38 -159.866193 0.000000 BFGS: 9928 16:31:38 -159.866192 0.000000 BFGS: 9929 16:31:38 -159.866192 0.000000 BFGS: 9930 16:31:38 -159.866193 0.000000 BFGS: 9931 16:31:38 -159.866192 0.000000 BFGS: 9932 16:31:38 -159.866192 0.000000 BFGS: 9933 16:31:38 -159.866193 0.000000 BFGS: 9934 16:31:38 -159.866193 0.000000 BFGS: 9935 16:31:38 -159.866192 0.000000 BFGS: 9936 16:31:38 -159.866193 0.000000 BFGS: 9937 16:31:38 -159.866193 0.000000 BFGS: 9938 16:31:38 -159.866192 0.000000 BFGS: 9939 16:31:38 -159.866193 0.000000 BFGS: 9940 16:31:38 -159.866193 0.000000 BFGS: 9941 16:31:38 -159.866192 0.000000 BFGS: 9942 16:31:38 -159.866192 0.000000 BFGS: 9943 16:31:38 -159.866193 0.000000 BFGS: 9944 16:31:38 -159.866192 0.000000 BFGS: 9945 16:31:38 -159.866192 0.000000 BFGS: 9946 16:31:38 -159.866193 0.000000 BFGS: 9947 16:31:38 -159.866193 0.000000 BFGS: 9948 16:31:38 -159.866192 0.000000 BFGS: 9949 16:31:38 -159.866193 0.000000 BFGS: 9950 16:31:38 -159.866193 0.000000 BFGS: 9951 16:31:38 -159.866192 0.000000 BFGS: 9952 16:31:38 -159.866193 0.000000 BFGS: 9953 16:31:38 -159.866193 0.000000 BFGS: 9954 16:31:39 -159.866192 0.000000 BFGS: 9955 16:31:39 -159.866192 0.000000 BFGS: 9956 16:31:39 -159.866193 0.000000 BFGS: 9957 16:31:39 -159.866192 0.000000 BFGS: 9958 16:31:39 -159.866192 0.000000 BFGS: 9959 16:31:39 -159.866193 0.000000 BFGS: 9960 16:31:39 -159.866193 0.000000 BFGS: 9961 16:31:39 -159.866192 0.000000 BFGS: 9962 16:31:39 -159.866193 0.000000 BFGS: 9963 16:31:39 -159.866193 0.000000 BFGS: 9964 16:31:39 -159.866192 0.000000 BFGS: 9965 16:31:39 -159.866193 0.000000 BFGS: 9966 16:31:39 -159.866193 0.000000 BFGS: 9967 16:31:39 -159.866192 0.000000 BFGS: 9968 16:31:39 -159.866192 0.000000 BFGS: 9969 16:31:39 -159.866193 0.000000 BFGS: 9970 16:31:39 -159.866192 0.000000 BFGS: 9971 16:31:39 -159.866192 0.000000 BFGS: 9972 16:31:39 -159.866193 0.000000 BFGS: 9973 16:31:39 -159.866193 0.000000 BFGS: 9974 16:31:39 -159.866192 0.000000 BFGS: 9975 16:31:39 -159.866193 0.000000 BFGS: 9976 16:31:39 -159.866193 0.000000 BFGS: 9977 16:31:39 -159.866192 0.000000 BFGS: 9978 16:31:39 -159.866193 0.000000 BFGS: 9979 16:31:39 -159.866193 0.000000 BFGS: 9980 16:31:39 -159.866192 0.000000 BFGS: 9981 16:31:39 -159.866192 0.000000 BFGS: 9982 16:31:39 -159.866193 0.000000 BFGS: 9983 16:31:39 -159.866192 0.000000 BFGS: 9984 16:31:39 -159.866192 0.000000 BFGS: 9985 16:31:39 -159.866193 0.000000 BFGS: 9986 16:31:39 -159.866193 0.000000 BFGS: 9987 16:31:39 -159.866192 0.000000 BFGS: 9988 16:31:39 -159.866193 0.000000 BFGS: 9989 16:31:39 -159.866193 0.000000 BFGS: 9990 16:31:39 -159.866192 0.000000 BFGS: 9991 16:31:39 -159.866193 0.000000 BFGS: 9992 16:31:39 -159.866193 0.000000 BFGS: 9993 16:31:39 -159.866192 0.000000 BFGS: 9994 16:31:39 -159.866192 0.000000 BFGS: 9995 16:31:39 -159.866193 0.000000 BFGS: 9996 16:31:39 -159.866192 0.000000 BFGS: 9997 16:31:39 -159.866192 0.000000 BFGS: 9998 16:31:39 -159.866193 0.000000 BFGS: 9999 16:31:39 -159.866193 0.000000 BFGS: 10000 16:31:39 -159.866192 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.904551402056491e-22 eV/Angstrom Maximum stress component: 1.5830259567124785e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.61383763e-31 4.09684748e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.51292529e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[11.179139012681892, 1.0589843237163497e-32, -7.640605921338641e-33], [6.889528272578244e-32, 11.179139012681892, 6.081652601112273e-17], [7.333117370676171e-33, 6.081652601112406e-17, 11.179139012681892]]) forces = [[-1.82414017e-22 -3.29677925e-22 -1.33098280e-22] [ 5.85359596e-23 -1.39843546e-22 1.21706248e-22] [-2.36121110e-22 -7.58077363e-23 -1.54633142e-22] [-1.41891006e-23 -4.86168045e-23 2.42633504e-22] [-9.86364486e-23 6.90455140e-22 -4.43864019e-22] [ 4.93182243e-23 -2.95909346e-22 3.45227570e-22] [-4.93182243e-23 2.95909346e-22 -2.95909346e-22] [ 3.45227570e-22 -4.93182243e-22 3.94545794e-22]] stress = [-1.58302596e-09 -1.58302596e-09 -1.58302596e-09 -2.60765036e-27 -5.53799955e-58 -6.06549717e-58] energy per atom = -19.983273996110842 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0