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 11:50:13 -326.883229 37.3867 BFGS: 1 11:50:13 -324.852834 36.3905 BFGS: 2 11:50:13 -322.847494 35.4255 BFGS: 3 11:50:13 -320.866735 34.4905 BFGS: 4 11:50:13 -318.910783 33.5838 BFGS: 5 11:50:13 -316.977860 32.7057 BFGS: 6 11:50:13 -315.068153 31.8543 BFGS: 7 11:50:13 -313.181506 31.0288 BFGS: 8 11:50:13 -311.317238 30.2283 BFGS: 9 11:50:13 -309.475133 29.4516 BFGS: 10 11:50:13 -307.654741 28.6984 BFGS: 11 11:50:13 -305.855446 27.9675 BFGS: 12 11:50:13 -304.077227 27.2582 BFGS: 13 11:50:13 -302.319526 26.5698 BFGS: 14 11:50:13 -300.581912 25.9015 BFGS: 15 11:50:13 -298.864357 25.2526 BFGS: 16 11:50:13 -297.166219 24.6224 BFGS: 17 11:50:13 -295.487312 24.0104 BFGS: 18 11:50:13 -293.827316 23.4159 BFGS: 19 11:50:13 -292.185838 21.3287 BFGS: 20 11:50:13 -290.562551 20.7817 BFGS: 21 11:50:13 -288.957286 20.2504 BFGS: 22 11:50:13 -287.369522 19.7344 BFGS: 23 11:50:13 -285.799136 19.2331 BFGS: 24 11:50:13 -284.245862 18.7460 BFGS: 25 11:50:13 -282.709407 18.2727 BFGS: 26 11:50:13 -281.189810 17.8123 BFGS: 27 11:50:13 -279.686134 17.3653 BFGS: 28 11:50:13 -278.198355 16.9307 BFGS: 29 11:50:13 -276.726383 16.5081 BFGS: 30 11:50:13 -275.269871 16.0973 BFGS: 31 11:50:13 -273.828636 15.6977 BFGS: 32 11:50:13 -272.402334 15.3091 BFGS: 33 11:50:13 -270.991000 14.9310 BFGS: 34 11:50:14 -269.594038 14.5633 BFGS: 35 11:50:14 -268.211481 14.2055 BFGS: 36 11:50:14 -266.843045 13.8573 BFGS: 37 11:50:14 -265.488552 13.5184 BFGS: 38 11:50:14 -264.148171 13.1881 BFGS: 39 11:50:14 -262.820786 12.8670 BFGS: 40 11:50:14 -261.506543 12.5545 BFGS: 41 11:50:14 -260.205545 12.2502 BFGS: 42 11:50:14 -258.917289 11.9539 BFGS: 43 11:50:14 -257.641787 11.6653 BFGS: 44 11:50:14 -256.378838 11.3842 BFGS: 45 11:50:14 -255.128178 11.1104 BFGS: 46 11:50:14 -253.889647 10.8437 BFGS: 47 11:50:14 -252.663382 10.5836 BFGS: 48 11:50:14 -251.448638 10.3304 BFGS: 49 11:50:14 -250.245570 10.0836 BFGS: 50 11:50:14 -249.053838 9.8431 BFGS: 51 11:50:14 -247.873424 9.6087 BFGS: 52 11:50:14 -246.704157 9.3802 BFGS: 53 11:50:14 -245.545876 9.1575 BFGS: 54 11:50:14 -244.398450 8.9403 BFGS: 55 11:50:14 -243.261684 8.7285 BFGS: 56 11:50:14 -242.135458 8.5219 BFGS: 57 11:50:14 -241.019628 8.3205 BFGS: 58 11:50:14 -239.914034 8.1240 BFGS: 59 11:50:14 -238.818557 7.9324 BFGS: 60 11:50:14 -237.732957 7.7454 BFGS: 61 11:50:14 -236.657192 7.5630 BFGS: 62 11:50:14 -235.591171 7.3850 BFGS: 63 11:50:14 -234.534709 7.2113 BFGS: 64 11:50:14 -233.487690 7.0418 BFGS: 65 11:50:14 -232.449928 6.8764 BFGS: 66 11:50:14 -231.421961 6.7145 BFGS: 67 11:50:14 -230.402459 6.5569 BFGS: 68 11:50:14 -229.391824 6.4030 BFGS: 69 11:50:14 -228.390076 6.2528 BFGS: 70 11:50:14 -227.397030 6.1061 BFGS: 71 11:50:14 -226.412587 5.9629 BFGS: 72 11:50:14 -225.436645 5.8230 BFGS: 73 11:50:14 -224.469067 5.6864 BFGS: 74 11:50:14 -223.509778 5.5529 BFGS: 75 11:50:14 -222.558632 5.4226 BFGS: 76 11:50:15 -221.615534 5.2952 BFGS: 77 11:50:15 -220.680460 5.1708 BFGS: 78 11:50:15 -219.753194 5.0493 BFGS: 79 11:50:15 -218.834830 4.9297 BFGS: 80 11:50:15 -217.922970 4.8137 BFGS: 81 11:50:15 -217.018586 4.7003 BFGS: 82 11:50:15 -216.121741 4.5895 BFGS: 83 11:50:15 -215.232242 4.4812 BFGS: 84 11:50:15 -214.350091 4.3753 BFGS: 85 11:50:15 -213.475129 4.2718 BFGS: 86 11:50:15 -212.607273 4.1706 BFGS: 87 11:50:15 -211.746460 4.0717 BFGS: 88 11:50:15 -210.892573 3.9750 BFGS: 89 11:50:15 -210.045568 3.8804 BFGS: 90 11:50:15 -209.205340 3.7878 BFGS: 91 11:50:15 -208.371649 3.1415 BFGS: 92 11:50:15 -207.544768 3.0569 BFGS: 93 11:50:15 -206.724431 2.9743 BFGS: 94 11:50:15 -205.910539 2.8936 BFGS: 95 11:50:15 -205.103028 2.8147 BFGS: 96 11:50:15 -204.301828 2.7376 BFGS: 97 11:50:15 -203.506915 3.1946 BFGS: 98 11:50:15 -202.718065 2.5886 BFGS: 99 11:50:15 -201.935376 2.5166 BFGS: 100 11:50:15 -201.158683 2.4462 BFGS: 101 11:50:15 -200.387949 2.3773 BFGS: 102 11:50:15 -199.623114 2.3100 BFGS: 103 11:50:15 -198.864056 2.7535 BFGS: 104 11:50:15 -198.110808 2.1799 BFGS: 105 11:50:15 -197.363178 2.6187 BFGS: 106 11:50:15 -196.621243 2.0555 BFGS: 107 11:50:15 -195.884841 1.9954 BFGS: 108 11:50:15 -195.153912 1.9366 BFGS: 109 11:50:15 -194.428842 1.8788 BFGS: 110 11:50:15 -193.708693 1.8226 BFGS: 111 11:50:15 -192.993820 1.7676 BFGS: 112 11:50:15 -192.284264 1.7138 BFGS: 113 11:50:15 -191.579928 1.6612 BFGS: 114 11:50:15 -190.880978 2.0778 BFGS: 115 11:50:15 -190.186560 1.5594 BFGS: 116 11:50:15 -189.497446 1.5101 BFGS: 117 11:50:15 -188.813317 1.4620 BFGS: 118 11:50:15 -188.134117 1.4148 BFGS: 119 11:50:16 -187.459789 1.3687 BFGS: 120 11:50:16 -186.790282 1.3236 BFGS: 121 11:50:16 -186.125541 1.2795 BFGS: 122 11:50:16 -185.465529 1.2363 BFGS: 123 11:50:16 -184.810166 1.1940 BFGS: 124 11:50:16 -184.159414 1.1526 BFGS: 125 11:50:16 -183.513243 1.1122 BFGS: 126 11:50:16 -182.871582 1.0726 BFGS: 127 11:50:16 -182.234385 1.0338 BFGS: 128 11:50:16 -181.601609 0.9959 BFGS: 129 11:50:16 -180.973219 0.9588 BFGS: 130 11:50:16 -180.349165 0.9225 BFGS: 131 11:50:16 -179.729398 0.8869 BFGS: 132 11:50:16 -179.113876 0.8521 BFGS: 133 11:50:16 -178.502837 0.8179 BFGS: 134 11:50:16 -177.895656 0.7846 BFGS: 135 11:50:16 -177.292605 0.7520 BFGS: 136 11:50:16 -176.693636 0.7201 BFGS: 137 11:50:16 -176.098709 0.6888 BFGS: 138 11:50:16 -175.507744 0.6582 BFGS: 139 11:50:16 -174.920733 0.6283 BFGS: 140 11:50:16 -174.337644 0.5990 BFGS: 141 11:50:16 -173.758442 0.5703 BFGS: 142 11:50:16 -173.183095 0.5422 BFGS: 143 11:50:16 -172.611505 0.5147 BFGS: 144 11:50:16 -172.043682 0.4878 BFGS: 145 11:50:16 -171.479599 0.4614 BFGS: 146 11:50:16 -170.919227 0.4356 BFGS: 147 11:50:16 -170.362451 0.4104 BFGS: 148 11:50:16 -169.809318 0.3856 BFGS: 149 11:50:16 -169.259783 0.3614 BFGS: 150 11:50:16 -168.713766 0.3377 BFGS: 151 11:50:16 -168.171266 0.3145 BFGS: 152 11:50:16 -167.632270 0.2918 BFGS: 153 11:50:16 -167.096681 0.2695 BFGS: 154 11:50:16 -166.564527 0.2477 BFGS: 155 11:50:16 -166.035749 0.2264 BFGS: 156 11:50:16 -165.510304 0.2055 BFGS: 157 11:50:16 -164.988210 0.1850 BFGS: 158 11:50:16 -164.469353 0.1650 BFGS: 159 11:50:16 -163.953787 0.1454 BFGS: 160 11:50:16 -163.441414 0.1262 BFGS: 161 11:50:16 -162.932258 0.1074 BFGS: 162 11:50:16 -162.426245 0.0890 BFGS: 163 11:50:16 -161.923385 0.0710 BFGS: 164 11:50:16 -161.423610 0.0533 BFGS: 165 11:50:17 -160.926935 0.0360 BFGS: 166 11:50:17 -160.433276 0.0191 BFGS: 167 11:50:17 -159.942664 0.0026 BFGS: 168 11:50:17 -159.867135 0.0000 BFGS: 169 11:50:17 -159.866193 0.0000 BFGS: 170 11:50:17 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11:56:31 -159.866192 0.0000 BFGS: 9658 11:56:31 -159.866192 0.0000 BFGS: 9659 11:56:31 -159.866193 0.0000 BFGS: 9660 11:56:31 -159.866192 0.0000 BFGS: 9661 11:56:31 -159.866192 0.0000 BFGS: 9662 11:56:31 -159.866193 0.0000 BFGS: 9663 11:56:31 -159.866193 0.0000 BFGS: 9664 11:56:31 -159.866192 0.0000 BFGS: 9665 11:56:31 -159.866193 0.0000 BFGS: 9666 11:56:31 -159.866193 0.0000 BFGS: 9667 11:56:31 -159.866192 0.0000 BFGS: 9668 11:56:31 -159.866193 0.0000 BFGS: 9669 11:56:31 -159.866193 0.0000 BFGS: 9670 11:56:31 -159.866192 0.0000 BFGS: 9671 11:56:31 -159.866192 0.0000 BFGS: 9672 11:56:31 -159.866193 0.0000 BFGS: 9673 11:56:31 -159.866192 0.0000 BFGS: 9674 11:56:31 -159.866192 0.0000 BFGS: 9675 11:56:31 -159.866193 0.0000 BFGS: 9676 11:56:31 -159.866193 0.0000 BFGS: 9677 11:56:31 -159.866192 0.0000 BFGS: 9678 11:56:31 -159.866193 0.0000 BFGS: 9679 11:56:31 -159.866193 0.0000 BFGS: 9680 11:56:31 -159.866192 0.0000 BFGS: 9681 11:56:31 -159.866193 0.0000 BFGS: 9682 11:56:31 -159.866193 0.0000 BFGS: 9683 11:56:31 -159.866192 0.0000 BFGS: 9684 11:56:31 -159.866192 0.0000 BFGS: 9685 11:56:31 -159.866193 0.0000 BFGS: 9686 11:56:31 -159.866192 0.0000 BFGS: 9687 11:56:31 -159.866192 0.0000 BFGS: 9688 11:56:31 -159.866193 0.0000 BFGS: 9689 11:56:31 -159.866193 0.0000 BFGS: 9690 11:56:31 -159.866192 0.0000 BFGS: 9691 11:56:31 -159.866193 0.0000 BFGS: 9692 11:56:31 -159.866193 0.0000 BFGS: 9693 11:56:32 -159.866192 0.0000 BFGS: 9694 11:56:32 -159.866193 0.0000 BFGS: 9695 11:56:32 -159.866193 0.0000 BFGS: 9696 11:56:32 -159.866192 0.0000 BFGS: 9697 11:56:32 -159.866192 0.0000 BFGS: 9698 11:56:32 -159.866193 0.0000 BFGS: 9699 11:56:32 -159.866192 0.0000 BFGS: 9700 11:56:32 -159.866192 0.0000 BFGS: 9701 11:56:32 -159.866193 0.0000 BFGS: 9702 11:56:32 -159.866193 0.0000 BFGS: 9703 11:56:32 -159.866192 0.0000 BFGS: 9704 11:56:32 -159.866193 0.0000 BFGS: 9705 11:56:32 -159.866193 0.0000 BFGS: 9706 11:56:32 -159.866192 0.0000 BFGS: 9707 11:56:32 -159.866193 0.0000 BFGS: 9708 11:56:32 -159.866193 0.0000 BFGS: 9709 11:56:32 -159.866192 0.0000 BFGS: 9710 11:56:32 -159.866192 0.0000 BFGS: 9711 11:56:32 -159.866193 0.0000 BFGS: 9712 11:56:32 -159.866192 0.0000 BFGS: 9713 11:56:32 -159.866192 0.0000 BFGS: 9714 11:56:32 -159.866193 0.0000 BFGS: 9715 11:56:32 -159.866193 0.0000 BFGS: 9716 11:56:32 -159.866192 0.0000 BFGS: 9717 11:56:32 -159.866193 0.0000 BFGS: 9718 11:56:32 -159.866193 0.0000 BFGS: 9719 11:56:32 -159.866192 0.0000 BFGS: 9720 11:56:32 -159.866193 0.0000 BFGS: 9721 11:56:32 -159.866193 0.0000 BFGS: 9722 11:56:32 -159.866192 0.0000 BFGS: 9723 11:56:32 -159.866192 0.0000 BFGS: 9724 11:56:32 -159.866193 0.0000 BFGS: 9725 11:56:32 -159.866192 0.0000 BFGS: 9726 11:56:32 -159.866192 0.0000 BFGS: 9727 11:56:32 -159.866193 0.0000 BFGS: 9728 11:56:32 -159.866193 0.0000 BFGS: 9729 11:56:32 -159.866192 0.0000 BFGS: 9730 11:56:32 -159.866193 0.0000 BFGS: 9731 11:56:32 -159.866193 0.0000 BFGS: 9732 11:56:32 -159.866192 0.0000 BFGS: 9733 11:56:32 -159.866193 0.0000 BFGS: 9734 11:56:32 -159.866193 0.0000 BFGS: 9735 11:56:32 -159.866192 0.0000 BFGS: 9736 11:56:32 -159.866192 0.0000 BFGS: 9737 11:56:33 -159.866193 0.0000 BFGS: 9738 11:56:33 -159.866192 0.0000 BFGS: 9739 11:56:33 -159.866192 0.0000 BFGS: 9740 11:56:33 -159.866193 0.0000 BFGS: 9741 11:56:33 -159.866193 0.0000 BFGS: 9742 11:56:33 -159.866192 0.0000 BFGS: 9743 11:56:33 -159.866193 0.0000 BFGS: 9744 11:56:33 -159.866193 0.0000 BFGS: 9745 11:56:33 -159.866192 0.0000 BFGS: 9746 11:56:33 -159.866193 0.0000 BFGS: 9747 11:56:33 -159.866193 0.0000 BFGS: 9748 11:56:33 -159.866192 0.0000 BFGS: 9749 11:56:33 -159.866192 0.0000 BFGS: 9750 11:56:33 -159.866193 0.0000 BFGS: 9751 11:56:33 -159.866192 0.0000 BFGS: 9752 11:56:33 -159.866192 0.0000 BFGS: 9753 11:56:33 -159.866193 0.0000 BFGS: 9754 11:56:33 -159.866193 0.0000 BFGS: 9755 11:56:33 -159.866192 0.0000 BFGS: 9756 11:56:33 -159.866193 0.0000 BFGS: 9757 11:56:33 -159.866193 0.0000 BFGS: 9758 11:56:33 -159.866192 0.0000 BFGS: 9759 11:56:33 -159.866193 0.0000 BFGS: 9760 11:56:33 -159.866193 0.0000 BFGS: 9761 11:56:33 -159.866192 0.0000 BFGS: 9762 11:56:33 -159.866192 0.0000 BFGS: 9763 11:56:33 -159.866193 0.0000 BFGS: 9764 11:56:33 -159.866192 0.0000 BFGS: 9765 11:56:33 -159.866192 0.0000 BFGS: 9766 11:56:33 -159.866193 0.0000 BFGS: 9767 11:56:33 -159.866193 0.0000 BFGS: 9768 11:56:33 -159.866192 0.0000 BFGS: 9769 11:56:33 -159.866193 0.0000 BFGS: 9770 11:56:33 -159.866193 0.0000 BFGS: 9771 11:56:33 -159.866192 0.0000 BFGS: 9772 11:56:33 -159.866193 0.0000 BFGS: 9773 11:56:33 -159.866193 0.0000 BFGS: 9774 11:56:33 -159.866192 0.0000 BFGS: 9775 11:56:33 -159.866192 0.0000 BFGS: 9776 11:56:33 -159.866193 0.0000 BFGS: 9777 11:56:33 -159.866192 0.0000 BFGS: 9778 11:56:33 -159.866192 0.0000 BFGS: 9779 11:56:33 -159.866193 0.0000 BFGS: 9780 11:56:34 -159.866193 0.0000 BFGS: 9781 11:56:34 -159.866192 0.0000 BFGS: 9782 11:56:34 -159.866193 0.0000 BFGS: 9783 11:56:34 -159.866193 0.0000 BFGS: 9784 11:56:34 -159.866192 0.0000 BFGS: 9785 11:56:34 -159.866193 0.0000 BFGS: 9786 11:56:34 -159.866193 0.0000 BFGS: 9787 11:56:34 -159.866192 0.0000 BFGS: 9788 11:56:34 -159.866192 0.0000 BFGS: 9789 11:56:34 -159.866193 0.0000 BFGS: 9790 11:56:34 -159.866192 0.0000 BFGS: 9791 11:56:34 -159.866192 0.0000 BFGS: 9792 11:56:34 -159.866193 0.0000 BFGS: 9793 11:56:34 -159.866193 0.0000 BFGS: 9794 11:56:34 -159.866192 0.0000 BFGS: 9795 11:56:34 -159.866193 0.0000 BFGS: 9796 11:56:34 -159.866193 0.0000 BFGS: 9797 11:56:34 -159.866192 0.0000 BFGS: 9798 11:56:34 -159.866193 0.0000 BFGS: 9799 11:56:34 -159.866193 0.0000 BFGS: 9800 11:56:34 -159.866192 0.0000 BFGS: 9801 11:56:34 -159.866192 0.0000 BFGS: 9802 11:56:34 -159.866193 0.0000 BFGS: 9803 11:56:34 -159.866192 0.0000 BFGS: 9804 11:56:34 -159.866192 0.0000 BFGS: 9805 11:56:34 -159.866193 0.0000 BFGS: 9806 11:56:34 -159.866193 0.0000 BFGS: 9807 11:56:34 -159.866192 0.0000 BFGS: 9808 11:56:34 -159.866193 0.0000 BFGS: 9809 11:56:34 -159.866193 0.0000 BFGS: 9810 11:56:34 -159.866192 0.0000 BFGS: 9811 11:56:34 -159.866193 0.0000 BFGS: 9812 11:56:34 -159.866193 0.0000 BFGS: 9813 11:56:34 -159.866192 0.0000 BFGS: 9814 11:56:34 -159.866192 0.0000 BFGS: 9815 11:56:35 -159.866193 0.0000 BFGS: 9816 11:56:35 -159.866192 0.0000 BFGS: 9817 11:56:35 -159.866192 0.0000 BFGS: 9818 11:56:35 -159.866193 0.0000 BFGS: 9819 11:56:35 -159.866193 0.0000 BFGS: 9820 11:56:35 -159.866192 0.0000 BFGS: 9821 11:56:35 -159.866193 0.0000 BFGS: 9822 11:56:35 -159.866193 0.0000 BFGS: 9823 11:56:35 -159.866192 0.0000 BFGS: 9824 11:56:35 -159.866193 0.0000 BFGS: 9825 11:56:35 -159.866193 0.0000 BFGS: 9826 11:56:35 -159.866192 0.0000 BFGS: 9827 11:56:35 -159.866192 0.0000 BFGS: 9828 11:56:35 -159.866193 0.0000 BFGS: 9829 11:56:35 -159.866192 0.0000 BFGS: 9830 11:56:35 -159.866192 0.0000 BFGS: 9831 11:56:35 -159.866193 0.0000 BFGS: 9832 11:56:35 -159.866193 0.0000 BFGS: 9833 11:56:35 -159.866192 0.0000 BFGS: 9834 11:56:35 -159.866193 0.0000 BFGS: 9835 11:56:35 -159.866193 0.0000 BFGS: 9836 11:56:35 -159.866192 0.0000 BFGS: 9837 11:56:35 -159.866193 0.0000 BFGS: 9838 11:56:35 -159.866193 0.0000 BFGS: 9839 11:56:35 -159.866192 0.0000 BFGS: 9840 11:56:35 -159.866192 0.0000 BFGS: 9841 11:56:35 -159.866193 0.0000 BFGS: 9842 11:56:35 -159.866192 0.0000 BFGS: 9843 11:56:35 -159.866192 0.0000 BFGS: 9844 11:56:35 -159.866193 0.0000 BFGS: 9845 11:56:35 -159.866193 0.0000 BFGS: 9846 11:56:35 -159.866192 0.0000 BFGS: 9847 11:56:35 -159.866193 0.0000 BFGS: 9848 11:56:35 -159.866193 0.0000 BFGS: 9849 11:56:35 -159.866192 0.0000 BFGS: 9850 11:56:35 -159.866193 0.0000 BFGS: 9851 11:56:35 -159.866193 0.0000 BFGS: 9852 11:56:35 -159.866192 0.0000 BFGS: 9853 11:56:35 -159.866192 0.0000 BFGS: 9854 11:56:35 -159.866193 0.0000 BFGS: 9855 11:56:35 -159.866192 0.0000 BFGS: 9856 11:56:36 -159.866192 0.0000 BFGS: 9857 11:56:36 -159.866193 0.0000 BFGS: 9858 11:56:36 -159.866193 0.0000 BFGS: 9859 11:56:36 -159.866192 0.0000 BFGS: 9860 11:56:36 -159.866193 0.0000 BFGS: 9861 11:56:36 -159.866193 0.0000 BFGS: 9862 11:56:36 -159.866192 0.0000 BFGS: 9863 11:56:36 -159.866193 0.0000 BFGS: 9864 11:56:36 -159.866193 0.0000 BFGS: 9865 11:56:36 -159.866192 0.0000 BFGS: 9866 11:56:36 -159.866192 0.0000 BFGS: 9867 11:56:36 -159.866193 0.0000 BFGS: 9868 11:56:36 -159.866192 0.0000 BFGS: 9869 11:56:36 -159.866192 0.0000 BFGS: 9870 11:56:36 -159.866193 0.0000 BFGS: 9871 11:56:36 -159.866193 0.0000 BFGS: 9872 11:56:36 -159.866192 0.0000 BFGS: 9873 11:56:36 -159.866193 0.0000 BFGS: 9874 11:56:36 -159.866193 0.0000 BFGS: 9875 11:56:36 -159.866192 0.0000 BFGS: 9876 11:56:36 -159.866193 0.0000 BFGS: 9877 11:56:36 -159.866193 0.0000 BFGS: 9878 11:56:36 -159.866192 0.0000 BFGS: 9879 11:56:36 -159.866192 0.0000 BFGS: 9880 11:56:36 -159.866193 0.0000 BFGS: 9881 11:56:36 -159.866192 0.0000 BFGS: 9882 11:56:36 -159.866192 0.0000 BFGS: 9883 11:56:36 -159.866193 0.0000 BFGS: 9884 11:56:36 -159.866193 0.0000 BFGS: 9885 11:56:36 -159.866192 0.0000 BFGS: 9886 11:56:36 -159.866193 0.0000 BFGS: 9887 11:56:36 -159.866193 0.0000 BFGS: 9888 11:56:36 -159.866192 0.0000 BFGS: 9889 11:56:36 -159.866193 0.0000 BFGS: 9890 11:56:36 -159.866193 0.0000 BFGS: 9891 11:56:36 -159.866192 0.0000 BFGS: 9892 11:56:36 -159.866192 0.0000 BFGS: 9893 11:56:36 -159.866193 0.0000 BFGS: 9894 11:56:36 -159.866192 0.0000 BFGS: 9895 11:56:36 -159.866192 0.0000 BFGS: 9896 11:56:36 -159.866193 0.0000 BFGS: 9897 11:56:36 -159.866193 0.0000 BFGS: 9898 11:56:36 -159.866192 0.0000 BFGS: 9899 11:56:36 -159.866193 0.0000 BFGS: 9900 11:56:36 -159.866193 0.0000 BFGS: 9901 11:56:36 -159.866192 0.0000 BFGS: 9902 11:56:36 -159.866193 0.0000 BFGS: 9903 11:56:36 -159.866193 0.0000 BFGS: 9904 11:56:37 -159.866192 0.0000 BFGS: 9905 11:56:37 -159.866192 0.0000 BFGS: 9906 11:56:37 -159.866193 0.0000 BFGS: 9907 11:56:37 -159.866192 0.0000 BFGS: 9908 11:56:37 -159.866192 0.0000 BFGS: 9909 11:56:37 -159.866193 0.0000 BFGS: 9910 11:56:37 -159.866193 0.0000 BFGS: 9911 11:56:37 -159.866192 0.0000 BFGS: 9912 11:56:37 -159.866193 0.0000 BFGS: 9913 11:56:37 -159.866193 0.0000 BFGS: 9914 11:56:37 -159.866192 0.0000 BFGS: 9915 11:56:37 -159.866193 0.0000 BFGS: 9916 11:56:37 -159.866193 0.0000 BFGS: 9917 11:56:37 -159.866192 0.0000 BFGS: 9918 11:56:37 -159.866192 0.0000 BFGS: 9919 11:56:37 -159.866193 0.0000 BFGS: 9920 11:56:37 -159.866192 0.0000 BFGS: 9921 11:56:37 -159.866192 0.0000 BFGS: 9922 11:56:37 -159.866193 0.0000 BFGS: 9923 11:56:37 -159.866193 0.0000 BFGS: 9924 11:56:37 -159.866192 0.0000 BFGS: 9925 11:56:37 -159.866193 0.0000 BFGS: 9926 11:56:37 -159.866193 0.0000 BFGS: 9927 11:56:37 -159.866192 0.0000 BFGS: 9928 11:56:37 -159.866193 0.0000 BFGS: 9929 11:56:37 -159.866193 0.0000 BFGS: 9930 11:56:37 -159.866192 0.0000 BFGS: 9931 11:56:37 -159.866192 0.0000 BFGS: 9932 11:56:37 -159.866193 0.0000 BFGS: 9933 11:56:37 -159.866192 0.0000 BFGS: 9934 11:56:37 -159.866192 0.0000 BFGS: 9935 11:56:37 -159.866193 0.0000 BFGS: 9936 11:56:37 -159.866193 0.0000 BFGS: 9937 11:56:37 -159.866192 0.0000 BFGS: 9938 11:56:37 -159.866193 0.0000 BFGS: 9939 11:56:37 -159.866193 0.0000 BFGS: 9940 11:56:37 -159.866192 0.0000 BFGS: 9941 11:56:37 -159.866193 0.0000 BFGS: 9942 11:56:37 -159.866193 0.0000 BFGS: 9943 11:56:37 -159.866192 0.0000 BFGS: 9944 11:56:37 -159.866192 0.0000 BFGS: 9945 11:56:37 -159.866193 0.0000 BFGS: 9946 11:56:37 -159.866192 0.0000 BFGS: 9947 11:56:37 -159.866192 0.0000 BFGS: 9948 11:56:37 -159.866193 0.0000 BFGS: 9949 11:56:37 -159.866193 0.0000 BFGS: 9950 11:56:37 -159.866192 0.0000 BFGS: 9951 11:56:37 -159.866193 0.0000 BFGS: 9952 11:56:37 -159.866193 0.0000 BFGS: 9953 11:56:38 -159.866192 0.0000 BFGS: 9954 11:56:38 -159.866193 0.0000 BFGS: 9955 11:56:38 -159.866193 0.0000 BFGS: 9956 11:56:38 -159.866192 0.0000 BFGS: 9957 11:56:38 -159.866192 0.0000 BFGS: 9958 11:56:38 -159.866193 0.0000 BFGS: 9959 11:56:38 -159.866192 0.0000 BFGS: 9960 11:56:38 -159.866192 0.0000 BFGS: 9961 11:56:38 -159.866193 0.0000 BFGS: 9962 11:56:38 -159.866193 0.0000 BFGS: 9963 11:56:38 -159.866192 0.0000 BFGS: 9964 11:56:38 -159.866193 0.0000 BFGS: 9965 11:56:38 -159.866193 0.0000 BFGS: 9966 11:56:38 -159.866192 0.0000 BFGS: 9967 11:56:38 -159.866193 0.0000 BFGS: 9968 11:56:38 -159.866193 0.0000 BFGS: 9969 11:56:38 -159.866192 0.0000 BFGS: 9970 11:56:38 -159.866192 0.0000 BFGS: 9971 11:56:38 -159.866193 0.0000 BFGS: 9972 11:56:38 -159.866192 0.0000 BFGS: 9973 11:56:38 -159.866192 0.0000 BFGS: 9974 11:56:38 -159.866193 0.0000 BFGS: 9975 11:56:38 -159.866193 0.0000 BFGS: 9976 11:56:38 -159.866192 0.0000 BFGS: 9977 11:56:38 -159.866193 0.0000 BFGS: 9978 11:56:38 -159.866193 0.0000 BFGS: 9979 11:56:38 -159.866192 0.0000 BFGS: 9980 11:56:38 -159.866193 0.0000 BFGS: 9981 11:56:38 -159.866193 0.0000 BFGS: 9982 11:56:38 -159.866192 0.0000 BFGS: 9983 11:56:38 -159.866192 0.0000 BFGS: 9984 11:56:38 -159.866193 0.0000 BFGS: 9985 11:56:38 -159.866192 0.0000 BFGS: 9986 11:56:38 -159.866192 0.0000 BFGS: 9987 11:56:38 -159.866193 0.0000 BFGS: 9988 11:56:38 -159.866193 0.0000 BFGS: 9989 11:56:38 -159.866192 0.0000 BFGS: 9990 11:56:38 -159.866193 0.0000 BFGS: 9991 11:56:38 -159.866193 0.0000 BFGS: 9992 11:56:38 -159.866192 0.0000 BFGS: 9993 11:56:38 -159.866193 0.0000 BFGS: 9994 11:56:38 -159.866193 0.0000 BFGS: 9995 11:56:38 -159.866192 0.0000 BFGS: 9996 11:56:38 -159.866192 0.0000 BFGS: 9997 11:56:38 -159.866193 0.0000 BFGS: 9998 11:56:38 -159.866192 0.0000 BFGS: 9999 11:56:38 -159.866192 0.0000 BFGS: 10000 11:56:38 -159.866193 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.43723481991691e-22 eV/Angstrom Maximum stress component: 7.107308934210603e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.07302553e-31 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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([[11.179139063830371, 1.640534195171819e-32, 1.0550719513745312e-31], [-4.034039215368045e-32, 11.179139063830371, -1.0301811206125594e-16], [3.459294303325526e-32, -1.0301811206125635e-16, 11.179139063830371]]) forces = [[ 1.18778495e-22 7.43723482e-22 2.56068296e-23] [-8.43878822e-23 3.93297954e-23 -3.30921878e-22] [ 2.94873450e-23 2.52255391e-24 -3.15893316e-23] [-1.13078623e-22 -3.55086879e-22 -2.27096612e-22] [ 2.46591123e-23 -9.86364491e-23 -1.23295561e-22] [-4.19204908e-22 -3.20568459e-22 -4.93182245e-23] [ 1.72613786e-22 -5.17841358e-22 -1.72613786e-22] [-3.45227572e-22 4.68523133e-22 -1.23295561e-22]] stress = [ 7.10730893e-10 7.10730893e-10 7.10730893e-10 -1.60013207e-25 2.63010129e-34 -2.72093286e-50] energy per atom = -19.983274095906708 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0