element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:30:33 -8.215259 37.914837 BFGS: 1 16:30:33 -10.730644 4.012507 BFGS: 2 16:30:33 -10.809449 2.254775 BFGS: 3 16:30:34 -10.855355 1.121746 BFGS: 4 16:30:34 -10.865915 0.700213 BFGS: 5 16:30:34 -10.933798 0.872240 BFGS: 6 16:30:34 -11.001316 1.408653 BFGS: 7 16:30:34 -11.082843 1.541576 BFGS: 8 16:30:34 -11.176520 1.527632 BFGS: 9 16:30:34 -11.280686 1.463823 BFGS: 10 16:30:34 -11.396970 1.398813 BFGS: 11 16:30:34 -11.525365 1.331873 BFGS: 12 16:30:34 -11.666900 1.285047 BFGS: 13 16:30:34 -11.823437 1.260001 BFGS: 14 16:30:34 -11.997092 1.257520 BFGS: 15 16:30:34 -12.190281 1.321755 BFGS: 16 16:30:34 -12.406636 1.472327 BFGS: 17 16:30:34 -12.649113 1.643101 BFGS: 18 16:30:35 -12.920915 1.837661 BFGS: 19 16:30:35 -13.226169 2.059800 BFGS: 20 16:30:35 -13.571486 2.362289 BFGS: 21 16:30:35 -13.961108 2.660550 BFGS: 22 16:30:35 -14.401889 2.998471 BFGS: 23 16:30:35 -14.904103 3.427154 BFGS: 24 16:30:35 -15.472709 3.878179 BFGS: 25 16:30:35 -16.118348 4.398824 BFGS: 26 16:30:35 -16.855875 5.071765 BFGS: 27 16:30:35 -17.688311 5.776812 BFGS: 28 16:30:35 -18.640913 6.684060 BFGS: 29 16:30:36 -19.721317 7.635226 BFGS: 30 16:30:36 -20.953161 8.805036 BFGS: 31 16:30:36 -22.357883 10.089177 BFGS: 32 16:30:36 -23.955153 11.599526 BFGS: 33 16:30:36 -25.777296 13.328210 BFGS: 34 16:30:36 -27.851364 15.366142 BFGS: 35 16:30:36 -30.197203 17.636537 BFGS: 36 16:30:36 -32.850878 20.215304 BFGS: 37 16:30:37 -35.826757 23.009248 BFGS: 38 16:30:37 -39.143678 26.084431 BFGS: 39 16:30:37 -42.802432 29.190005 BFGS: 40 16:30:38 -46.793455 32.228936 BFGS: 41 16:30:38 -51.094566 34.905922 BFGS: 42 16:30:38 -55.634136 36.803444 BFGS: 43 16:30:38 -60.170751 37.039344 BFGS: 44 16:30:39 -64.589485 41.131258 BFGS: 45 16:30:39 -68.497596 45.523534 BFGS: 46 16:30:40 -71.917486 49.721829 BFGS: 47 16:30:40 -75.034212 53.765827 BFGS: 48 16:30:40 -77.889858 57.116529 BFGS: 49 16:30:40 -80.512930 60.403016 BFGS: 50 16:30:40 -82.977860 63.852304 BFGS: 51 16:30:41 -85.383644 67.004190 BFGS: 52 16:30:41 -87.743841 69.993620 BFGS: 53 16:30:41 -90.052776 72.645319 BFGS: 54 16:30:41 -92.301772 79.879072 BFGS: 55 16:30:41 -94.486373 94.714896 BFGS: 56 16:30:42 -96.610861 111.941962 BFGS: 57 16:30:42 -98.671246 132.225810 BFGS: 58 16:30:42 -100.846554 156.564390 BFGS: 59 16:30:42 -102.681062 175.766580 BFGS: 60 16:30:43 -104.421650 195.668306 BFGS: 61 16:30:43 -106.834400 211.935111 BFGS: 62 16:30:44 -108.978802 211.986048 BFGS: 63 16:30:44 -110.794431 205.452254 BFGS: 64 16:30:44 -112.574052 197.626684 BFGS: 65 16:30:44 -114.369519 188.600689 BFGS: 66 16:30:45 -116.146635 178.783243 BFGS: 67 16:30:45 -117.934089 168.135101 BFGS: 68 16:30:46 -119.714741 156.855925 BFGS: 69 16:30:46 -121.403114 150.633209 BFGS: 70 16:30:46 -123.613625 158.806299 BFGS: 71 16:30:47 -125.977517 161.113193 BFGS: 72 16:30:47 -128.387254 161.362663 BFGS: 73 16:30:47 -130.781188 161.398518 BFGS: 74 16:30:48 -133.127846 159.956158 BFGS: 75 16:30:48 -135.352529 157.610482 BFGS: 76 16:30:49 -137.435783 154.268834 BFGS: 77 16:30:49 -139.365186 149.910771 BFGS: 78 16:30:49 -141.133314 144.638121 BFGS: 79 16:30:50 -142.744950 138.225381 BFGS: 80 16:30:51 -144.193464 130.996752 BFGS: 81 16:30:51 -145.487026 122.764617 BFGS: 82 16:30:51 -146.622517 114.013427 BFGS: 83 16:30:52 -147.611404 104.250599 BFGS: 84 16:30:52 -148.451807 94.355309 BFGS: 85 16:30:53 -149.162996 84.122341 BFGS: 86 16:30:53 -149.784939 74.315069 BFGS: 87 16:30:53 -150.551054 67.363439 BFGS: 88 16:30:54 -150.990351 60.836213 BFGS: 89 16:30:54 -151.764535 67.690835 BFGS: 90 16:30:54 -152.891633 70.644180 BFGS: 91 16:30:55 -154.347285 77.180569 BFGS: 92 16:30:55 -155.921666 80.283897 BFGS: 93 16:30:55 -157.378461 80.556617 BFGS: 94 16:30:55 -158.710449 75.801410 BFGS: 95 16:30:56 -159.799329 67.267954 BFGS: 96 16:30:56 -160.641027 54.390562 BFGS: 97 16:30:56 -161.318603 38.509292 BFGS: 98 16:30:57 -161.965072 23.713393 BFGS: 99 16:30:57 -162.609237 28.379101 BFGS: 100 16:30:57 -163.223786 31.802589 BFGS: 101 16:30:58 -163.794650 24.603122 BFGS: 102 16:30:58 -164.172815 13.612171 BFGS: 103 16:30:58 -164.307065 11.665616 BFGS: 104 16:30:59 -164.624255 14.196257 BFGS: 105 16:30:59 -164.802394 19.301368 BFGS: 106 16:31:00 -165.036657 24.889528 BFGS: 107 16:31:00 -165.163294 26.069502 BFGS: 108 16:31:00 -165.199766 30.165591 BFGS: 109 16:31:01 -165.238537 33.799540 BFGS: 110 16:31:01 -165.314129 37.940466 BFGS: 111 16:31:01 -165.465328 41.805288 BFGS: 112 16:31:02 -165.654351 39.426128 BFGS: 113 16:31:02 -165.904607 29.569843 BFGS: 114 16:31:03 -166.035764 36.633004 BFGS: 115 16:31:03 -166.061296 36.166267 BFGS: 116 16:31:03 -166.689254 26.207842 BFGS: 117 16:31:04 -167.783801 33.103437 BFGS: 118 16:31:04 -169.144277 42.093712 BFGS: 119 16:31:04 -170.108301 22.513318 BFGS: 120 16:31:04 -170.464149 11.772345 BFGS: 121 16:31:05 -170.693050 3.391796 BFGS: 122 16:31:05 -170.704933 3.201248 BFGS: 123 16:31:05 -170.709220 0.527141 BFGS: 124 16:31:05 -170.709503 0.176971 BFGS: 125 16:31:06 -170.709526 0.036249 BFGS: 126 16:31:06 -170.709527 0.003342 BFGS: 127 16:31:06 -170.709527 0.000173 BFGS: 128 16:31:07 -170.709527 0.000010 BFGS: 129 16:31:07 -170.709527 0.000000 BFGS: 130 16:31:07 -170.709527 0.000000 BFGS: 131 16:31:07 -170.709527 0.000000 Minimization converged after 131 steps. Maximum force component: 5.191037611373094e-09 eV/Angstrom Maximum stress component: 5.652863206821994e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[2.50000000e-01 0.00000000e+00 2.50000000e-01] [7.50000000e-01 2.37644539e-32 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[1.7927719824752244, -7.011241708743487e-17, -0.28542728141316587], [5.415722166737012e-17, 1.8153512371215395, -1.098219811358985e-17], [0.2854272814157001, -5.2087771130067135e-17, 1.792771982473549]]) forces = [[-4.09099076e-10 -9.81215877e-26 5.19103761e-09] [ 4.09099076e-10 9.81215877e-26 -5.19103761e-09] [-4.09099076e-10 -9.81215877e-26 5.19103761e-09] [ 4.09099076e-10 9.81215877e-26 -5.19103761e-09]] stress = [-2.97301408e-10 -4.75310582e-10 -5.65286321e-10 1.60004480e-25 2.54250280e-10 -1.24596951e-25] energy per atom = -42.67738164755746 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:31:10 -10.311881 38.549373 BFGS: 1 16:31:10 -12.952004 3.480360 BFGS: 2 16:31:11 -13.131749 2.662989 BFGS: 3 16:31:11 -13.417889 2.060865 BFGS: 4 16:31:11 -13.678328 2.912986 BFGS: 5 16:31:11 -13.936159 4.954454 BFGS: 6 16:31:12 -14.195360 7.021708 BFGS: 7 16:31:12 -14.458678 9.213874 BFGS: 8 16:31:12 -14.735420 11.373218 BFGS: 9 16:31:13 -15.201093 9.821644 BFGS: 10 16:31:13 -15.722049 7.887594 BFGS: 11 16:31:13 -16.187248 4.133892 BFGS: 12 16:31:14 -16.799944 4.839609 BFGS: 13 16:31:14 -17.468694 5.671384 BFGS: 14 16:31:14 -18.199743 6.653233 BFGS: 15 16:31:14 -19.009682 7.824072 BFGS: 16 16:31:14 -19.914752 9.120390 BFGS: 17 16:31:14 -20.934107 10.535182 BFGS: 18 16:31:14 -22.081463 11.979270 BFGS: 19 16:31:14 -23.352184 13.247271 BFGS: 20 16:31:14 -24.699881 13.921267 BFGS: 21 16:31:14 -25.993542 13.270512 BFGS: 22 16:31:14 -27.072813 10.895252 BFGS: 23 16:31:14 -28.008087 7.744782 BFGS: 24 16:31:14 -28.850174 6.482814 BFGS: 25 16:31:15 -29.623946 7.260087 BFGS: 26 16:31:15 -30.398035 8.230530 BFGS: 27 16:31:15 -31.155197 9.460589 BFGS: 28 16:31:15 -31.782975 12.294579 BFGS: 29 16:31:15 -32.360311 15.073108 BFGS: 30 16:31:16 -32.984651 19.217629 BFGS: 31 16:31:16 -33.583102 24.495679 BFGS: 32 16:31:16 -34.408815 25.866875 BFGS: 33 16:31:17 -35.720367 24.749623 BFGS: 34 16:31:17 -36.871433 21.168103 BFGS: 35 16:31:17 -39.056448 17.740949 BFGS: 36 16:31:17 -41.397159 19.788673 BFGS: 37 16:31:18 -43.881035 22.223620 BFGS: 38 16:31:18 -46.535614 24.946271 BFGS: 39 16:31:18 -49.397534 27.648122 BFGS: 40 16:31:19 -52.344619 30.067089 BFGS: 41 16:31:19 -55.278633 31.726156 BFGS: 42 16:31:19 -58.002208 32.506443 BFGS: 43 16:31:19 -61.150132 30.922211 BFGS: 44 16:31:20 -64.135712 24.379400 BFGS: 45 16:31:20 -66.409195 19.293864 BFGS: 46 16:31:20 -67.390035 15.950996 BFGS: 47 16:31:20 -68.135128 11.965477 BFGS: 48 16:31:21 -68.849298 14.202415 BFGS: 49 16:31:21 -69.587233 18.387458 BFGS: 50 16:31:21 -70.361032 22.990618 BFGS: 51 16:31:22 -71.160816 28.083213 BFGS: 52 16:31:22 -71.986835 33.652852 BFGS: 53 16:31:22 -72.830829 39.737893 BFGS: 54 16:31:23 -73.698905 46.350400 BFGS: 55 16:31:23 -74.597641 53.451884 BFGS: 56 16:31:23 -75.549448 60.940531 BFGS: 57 16:31:24 -76.581121 68.634418 BFGS: 58 16:31:24 -77.718727 76.281657 BFGS: 59 16:31:24 -78.961850 84.496199 BFGS: 60 16:31:25 -80.284468 95.883788 BFGS: 61 16:31:25 -81.634356 106.029130 BFGS: 62 16:31:25 -82.957653 114.989256 BFGS: 63 16:31:26 -84.247743 123.518676 BFGS: 64 16:31:26 -85.525339 131.517201 BFGS: 65 16:31:26 -86.816882 138.796981 BFGS: 66 16:31:27 -87.987114 147.161930 BFGS: 67 16:31:27 -89.285640 154.084698 BFGS: 68 16:31:27 -90.587878 161.142975 BFGS: 69 16:31:28 -91.887892 168.415964 BFGS: 70 16:31:28 -93.183368 175.853063 BFGS: 71 16:31:28 -94.454102 183.179324 BFGS: 72 16:31:29 -95.694449 190.275999 BFGS: 73 16:31:29 -96.908504 197.090044 BFGS: 74 16:31:30 -98.058900 203.413872 BFGS: 75 16:31:30 -99.164454 209.270078 BFGS: 76 16:31:30 -100.233486 214.439333 BFGS: 77 16:31:31 -101.155986 218.931587 BFGS: 78 16:31:31 -102.191193 222.427634 BFGS: 79 16:31:31 -103.155827 225.005550 BFGS: 80 16:31:32 -104.072780 226.602604 BFGS: 81 16:31:32 -105.062186 227.080188 BFGS: 82 16:31:32 -106.027516 226.406347 BFGS: 83 16:31:33 -106.970918 224.740474 BFGS: 84 16:31:33 -107.898542 221.908780 BFGS: 85 16:31:33 -108.816353 218.154555 BFGS: 86 16:31:34 -109.716980 213.423654 BFGS: 87 16:31:34 -110.590321 207.787283 BFGS: 88 16:31:35 -111.424886 201.372219 BFGS: 89 16:31:35 -112.203828 194.217633 BFGS: 90 16:31:35 -112.905005 186.381097 BFGS: 91 16:31:36 -113.601762 177.867143 BFGS: 92 16:31:36 -114.313003 169.712411 BFGS: 93 16:31:37 -115.053366 162.350597 BFGS: 94 16:31:37 -115.822082 155.052042 BFGS: 95 16:31:37 -116.625025 147.981119 BFGS: 96 16:31:37 -117.455819 141.017624 BFGS: 97 16:31:38 -118.318432 134.382299 BFGS: 98 16:31:38 -119.219896 127.784738 BFGS: 99 16:31:39 -120.183226 121.816033 BFGS: 100 16:31:39 -121.218049 115.849363 BFGS: 101 16:31:40 -122.380452 110.666339 BFGS: 102 16:31:40 -123.715154 105.740179 BFGS: 103 16:31:41 -125.293802 102.151302 BFGS: 104 16:31:41 -127.172759 99.609384 BFGS: 105 16:31:42 -129.633594 100.069225 BFGS: 106 16:31:42 -133.014508 102.182804 BFGS: 107 16:31:43 -137.076062 111.574361 BFGS: 108 16:31:43 -141.326759 112.626843 BFGS: 109 16:31:44 -146.842675 135.627857 BFGS: 110 16:31:44 -152.483275 115.962678 BFGS: 111 16:31:45 -155.647194 122.759128 BFGS: 112 16:31:45 -159.406710 93.251023 BFGS: 113 16:31:45 -161.778421 82.865967 BFGS: 114 16:31:46 -163.793989 58.178750 BFGS: 115 16:31:46 -164.924554 45.997674 BFGS: 116 16:31:47 -165.548221 30.080977 BFGS: 117 16:31:47 -165.750317 26.914568 BFGS: 118 16:31:48 -165.890727 26.098025 BFGS: 119 16:31:48 -165.999365 29.034485 BFGS: 120 16:31:48 -166.078617 32.124464 BFGS: 121 16:31:49 -166.122443 34.466264 BFGS: 122 16:31:49 -166.239819 39.543748 BFGS: 123 16:31:50 -166.387285 43.080971 BFGS: 124 16:31:50 -166.797220 47.011467 BFGS: 125 16:31:50 -167.326771 48.169324 BFGS: 126 16:31:51 -167.962803 46.140781 BFGS: 127 16:31:51 -168.658625 40.673640 BFGS: 128 16:31:52 -169.326742 29.698889 BFGS: 129 16:31:52 -169.620810 26.865557 BFGS: 130 16:31:53 -169.757678 23.064314 BFGS: 131 16:31:53 -169.768876 22.203772 BFGS: 132 16:31:54 -169.770735 21.951463 BFGS: 133 16:31:54 -169.779048 21.320801 BFGS: 134 16:31:55 -169.789047 20.519978 BFGS: 135 16:31:55 -169.824704 18.986602 BFGS: 136 16:31:56 -169.902578 18.152141 BFGS: 137 16:31:56 -170.082360 18.687286 BFGS: 138 16:31:57 -170.355867 15.990651 BFGS: 139 16:31:57 -170.566661 9.671752 BFGS: 140 16:31:58 -170.676956 3.764767 BFGS: 141 16:31:58 -170.706665 0.798507 BFGS: 142 16:31:59 -170.708886 0.353819 BFGS: 143 16:31:59 -170.709499 0.118234 BFGS: 144 16:31:59 -170.709525 0.036597 BFGS: 145 16:32:00 -170.709527 0.002019 BFGS: 146 16:32:00 -170.709527 0.000758 BFGS: 147 16:32:01 -170.709527 0.000326 BFGS: 148 16:32:02 -170.709527 0.000177 BFGS: 149 16:32:02 -170.709527 0.000010 BFGS: 150 16:32:02 -170.709527 0.000001 BFGS: 151 16:32:03 -170.709527 0.000000 BFGS: 152 16:32:03 -170.709527 0.000000 BFGS: 153 16:32:03 -170.709527 0.000000 Minimization converged after 153 steps. Maximum force component: 1.0884628799407575e-09 eV/Angstrom Maximum stress component: 5.660784544190672e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[5.00000000e-01 5.83502216e-32 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [1.00000000e+00 5.00000000e-01 2.50000000e-01] [4.00018374e-13 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[1.4582209617100395, -5.533559612932005e-18, 1.081245458232232], [-8.00109872108144e-18, 1.8153512371267078, 4.3426398753853484e-18], [-2.5394664199443953, 5.881102082291315e-18, 0.3769755034792564]]) forces = [[-1.56164456e-10 -1.40858663e-27 1.08846288e-09] [ 1.56164456e-10 1.40858663e-27 -1.08846288e-09] [-1.56164456e-10 -1.40858663e-27 1.08846288e-09] [ 1.56164456e-10 1.40858663e-27 -1.08846288e-09]] stress = [ 3.09870202e-10 5.66078454e-10 1.99008411e-10 -1.69126846e-27 -1.14664838e-10 3.62306691e-28] energy per atom = -42.67738164755752 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cF4_225_a. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cF4_225_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.