element(s): ['Ca'] AFLOW prototype label: A_tI8_140_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4277', '0.87422755', '0.169563'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca'] representative atom coordinates = [[0.169563 0.669563 0. ]] spacegroup = 140 cell = [[7.4277, 0, 0], [0, 7.4277, 0], [0, 0, 6.4935]] ========================================= Step Time Energy fmax BFGS: 0 16:33:59 -66.335602 4.200681 BFGS: 1 16:33:59 -65.958177 4.330813 BFGS: 2 16:33:59 -65.582254 3.967747 BFGS: 3 16:33:59 -65.213117 3.856877 BFGS: 4 16:33:59 -64.848118 3.989596 BFGS: 5 16:33:59 -64.484962 3.882537 BFGS: 6 16:33:59 -64.124944 3.545070 BFGS: 7 16:33:59 -63.771440 3.447901 BFGS: 8 16:33:59 -63.422165 3.604823 BFGS: 9 16:33:59 -63.073696 3.262260 BFGS: 10 16:33:59 -62.731732 3.173742 BFGS: 11 16:33:59 -62.394152 3.308629 BFGS: 12 16:33:59 -62.056710 2.973770 BFGS: 13 16:33:59 -61.725849 2.802908 BFGS: 14 16:33:59 -61.399262 2.726003 BFGS: 15 16:33:59 -61.076294 2.741292 BFGS: 16 16:33:59 -60.755675 2.578945 BFGS: 17 16:33:59 -60.439266 2.508765 BFGS: 18 16:33:59 -60.126146 2.440671 BFGS: 19 16:33:59 -59.816287 2.374583 BFGS: 20 16:33:59 -59.509643 2.397730 BFGS: 21 16:33:59 -59.205391 2.248074 BFGS: 22 16:33:59 -58.905023 2.187609 BFGS: 23 16:33:59 -58.607740 2.128891 BFGS: 24 16:33:59 -58.313465 2.157002 BFGS: 25 16:33:59 -58.021457 2.100970 BFGS: 26 16:33:59 -57.732450 1.962477 BFGS: 27 16:33:59 -57.447068 1.910175 BFGS: 28 16:33:59 -57.164485 1.942281 BFGS: 29 16:33:59 -56.884142 1.809866 BFGS: 30 16:33:59 -56.608119 1.863941 BFGS: 31 16:33:59 -56.332737 1.714756 BFGS: 32 16:33:59 -56.061385 1.749997 BFGS: 33 16:33:59 -55.791997 1.625164 BFGS: 34 16:33:59 -55.525969 1.661733 BFGS: 35 16:33:59 -55.261900 1.540391 BFGS: 36 16:33:59 -55.001107 1.499743 BFGS: 37 16:33:59 -54.742782 1.538010 BFGS: 38 16:33:59 -54.486414 1.421633 BFGS: 39 16:33:59 -54.233072 1.355936 BFGS: 40 16:33:59 -53.982497 1.319618 BFGS: 41 16:33:59 -53.734308 1.284261 BFGS: 42 16:33:59 -53.488481 1.249833 BFGS: 43 16:33:59 -53.244966 1.216309 BFGS: 44 16:33:59 -53.003755 1.183657 BFGS: 45 16:33:59 -52.764796 1.151855 BFGS: 46 16:33:59 -52.528069 1.120874 BFGS: 47 16:33:59 -52.293540 1.090691 BFGS: 48 16:33:59 -52.061190 1.061280 BFGS: 49 16:33:59 -51.830980 1.032621 BFGS: 50 16:33:59 -51.602884 1.004690 BFGS: 51 16:33:59 -51.376877 0.977464 BFGS: 52 16:33:59 -51.152928 0.950924 BFGS: 53 16:33:59 -50.931114 0.924887 BFGS: 54 16:33:59 -50.711611 0.899019 BFGS: 55 16:33:59 -50.494000 0.791468 BFGS: 56 16:33:59 -50.278730 0.818897 BFGS: 57 16:33:59 -50.065432 0.745576 BFGS: 58 16:33:59 -49.854409 0.723497 BFGS: 59 16:33:59 -49.645267 0.701969 BFGS: 60 16:33:59 -49.437710 0.730070 BFGS: 61 16:33:59 -49.232323 0.660482 BFGS: 62 16:33:59 -49.028904 0.640509 BFGS: 63 16:33:59 -48.827423 0.621026 BFGS: 64 16:33:59 -48.627541 0.602022 BFGS: 65 16:33:59 -48.429564 0.583412 BFGS: 66 16:33:59 -48.233133 0.565326 BFGS: 67 16:33:59 -48.038399 0.547680 BFGS: 68 16:33:59 -47.845336 0.530460 BFGS: 69 16:33:59 -47.653936 0.513654 BFGS: 70 16:33:59 -47.464172 0.497250 BFGS: 71 16:33:59 -47.276022 0.481240 BFGS: 72 16:33:59 -47.089470 0.465611 BFGS: 73 16:33:59 -46.904498 0.450353 BFGS: 74 16:33:59 -46.721088 0.435456 BFGS: 75 16:33:59 -46.539217 0.420910 BFGS: 76 16:33:59 -46.358871 0.406706 BFGS: 77 16:33:59 -46.180033 0.392836 BFGS: 78 16:33:59 -46.002687 0.379289 BFGS: 79 16:33:59 -45.826811 0.366057 BFGS: 80 16:33:59 -45.652395 0.353131 BFGS: 81 16:33:59 -45.479421 0.340505 BFGS: 82 16:33:59 -45.307871 0.328169 BFGS: 83 16:33:59 -45.137905 0.282870 BFGS: 84 16:33:59 -44.969903 0.271170 BFGS: 85 16:33:59 -44.803302 0.259737 BFGS: 86 16:34:00 -44.638084 0.248565 BFGS: 87 16:34:00 -44.474334 0.237482 BFGS: 88 16:34:00 -44.311841 0.226823 BFGS: 89 16:34:00 -44.150697 0.216403 BFGS: 90 16:34:00 -43.990902 0.206216 BFGS: 91 16:34:00 -43.832433 0.196255 BFGS: 92 16:34:00 -43.675288 0.186515 BFGS: 93 16:34:00 -43.519458 0.176990 BFGS: 94 16:34:00 -43.364931 0.167674 BFGS: 95 16:34:00 -43.211711 0.158559 BFGS: 96 16:34:00 -43.059781 0.149643 BFGS: 97 16:34:00 -42.909149 0.140917 BFGS: 98 16:34:00 -42.759807 0.132377 BFGS: 99 16:34:00 -42.611761 0.124017 BFGS: 100 16:34:00 -42.465013 0.115831 BFGS: 101 16:34:00 -42.319574 0.107813 BFGS: 102 16:34:00 -42.175512 0.099958 BFGS: 103 16:34:00 -42.032741 0.092258 BFGS: 104 16:34:00 -41.891350 0.084708 BFGS: 105 16:34:00 -41.751389 0.077299 BFGS: 106 16:34:00 -41.612943 0.070020 BFGS: 107 16:34:00 -41.476143 0.062860 BFGS: 108 16:34:00 -41.341247 0.055799 BFGS: 109 16:34:00 -41.208826 0.048797 BFGS: 110 16:34:00 -41.119327 0.043838 BFGS: 111 16:34:00 -41.070142 0.040687 BFGS: 112 16:34:00 -40.965498 0.034564 BFGS: 113 16:34:00 -40.887498 0.034824 BFGS: 114 16:34:00 -40.891939 0.029945 BFGS: 115 16:34:00 -41.027312 0.021794 BFGS: 116 16:34:00 -41.175044 0.019098 BFGS: 117 16:34:00 -41.214775 0.021772 BFGS: 118 16:34:00 -41.225742 0.022642 BFGS: 119 16:34:00 -41.246204 0.024092 BFGS: 120 16:34:00 -41.275221 0.025545 BFGS: 121 16:34:00 -41.316967 0.026067 BFGS: 122 16:34:00 -41.356835 0.022826 BFGS: 123 16:34:00 -41.358341 0.015272 BFGS: 124 16:34:00 -41.327282 0.007302 BFGS: 125 16:34:00 -41.280472 0.001361 BFGS: 126 16:34:00 -41.269864 0.000263 BFGS: 127 16:34:00 -41.268325 0.000036 BFGS: 128 16:34:00 -41.268443 0.000002 BFGS: 129 16:34:00 -41.268461 0.000000 BFGS: 130 16:34:00 -41.268462 0.000000 BFGS: 131 16:34:00 -41.268463 0.000000 BFGS: 132 16:34:00 -41.268462 0.000000 BFGS: 133 16:34:00 -41.268462 0.000000 Minimization converged after 133 steps. Maximum force component: 1.260856726976173e-09 eV/Angstrom Maximum stress component: 6.772517008715153e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] basis = [[1.89676256e-01 6.89676256e-01 2.21782373e-32] [8.10323744e-01 3.10323744e-01 5.54455933e-33] [3.10323744e-01 1.89676256e-01 7.76238307e-33] [6.89676256e-01 8.10323744e-01 2.66138848e-32] [8.10323744e-01 6.89676256e-01 5.00000000e-01] [1.89676256e-01 3.10323744e-01 5.00000000e-01] [6.89676256e-01 1.89676256e-01 5.00000000e-01] [3.10323744e-01 8.10323744e-01 5.00000000e-01]] cellpar = Cell([[11.656963559068851, 4.3816642322881846e-36, 3.457879175337901e-31], [-1.1825500055916822e-36, 11.656963559068847, 2.935129851538903e-16], [-2.7556886047640456e-32, 2.542863151220481e-16, 11.115357326379243]]) forces = [[ 1.26085673e-09 1.26085673e-09 3.17473603e-26] [-1.26085673e-09 -1.26085673e-09 -3.17473603e-26] [-1.26085673e-09 1.26085673e-09 3.17473603e-26] [ 1.26085673e-09 -1.26085673e-09 -3.17473603e-26] [-1.26085673e-09 1.26085673e-09 3.17473603e-26] [ 1.26085673e-09 -1.26085673e-09 -3.17473603e-26] [ 1.26085673e-09 1.26085673e-09 3.17473603e-26] [-1.26085673e-09 -1.26085673e-09 -3.17473603e-26]] stress = [ 6.77251701e-11 6.77251701e-11 -2.57333241e-11 -5.34741609e-27 2.97277231e-36 6.84145583e-52] energy per atom = -5.158557789279216 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0