element(s): ['C', 'N'] AFLOW prototype label: A3B4_cI28_220_a_c Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4491', '0.21602395'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.375 0. 0.25 ] [0.21602395 0.21602395 0.21602395]] spacegroup = 220 cell = [[5.4491, 0, 0], [0, 5.4491, 0], [0, 0, 5.4491]] ========================================= Step Time Energy fmax BFGS: 0 12:14:26 -545.758813 13.374237 BFGS: 1 12:14:27 -547.734735 12.957926 BFGS: 2 12:14:28 -549.647149 12.536020 BFGS: 3 12:14:29 -551.500822 12.112298 BFGS: 4 12:14:31 -553.306382 11.709265 BFGS: 5 12:14:32 -555.078314 11.303518 BFGS: 6 12:14:34 -556.837910 10.921446 BFGS: 7 12:14:35 -558.607812 10.568991 BFGS: 8 12:14:35 -560.388731 10.232609 BFGS: 9 12:14:35 -562.207509 9.927521 BFGS: 10 12:14:36 -564.102803 9.673502 BFGS: 11 12:14:37 -566.127774 9.496514 BFGS: 12 12:14:38 -568.349230 9.428207 BFGS: 13 12:14:39 -570.839429 9.502064 BFGS: 14 12:14:40 -573.658171 9.745262 BFGS: 15 12:14:41 -576.829680 10.168184 BFGS: 16 12:14:42 -580.327457 10.757076 BFGS: 17 12:14:43 -584.079569 11.475358 BFGS: 18 12:14:44 -587.992678 12.273553 BFGS: 19 12:14:45 -591.979494 13.101905 BFGS: 20 12:14:46 -595.975993 13.919692 BFGS: 21 12:14:47 -599.946005 14.699539 BFGS: 22 12:14:48 -603.877705 15.427870 BFGS: 23 12:14:49 -607.776555 16.102764 BFGS: 24 12:14:50 -611.657512 16.730114 BFGS: 25 12:14:51 -615.538576 17.319482 BFGS: 26 12:14:53 -619.436776 17.880957 BFGS: 27 12:14:55 -623.366425 18.423428 BFGS: 28 12:14:57 -627.338843 18.953995 BFGS: 29 12:14:58 -631.362748 19.478016 BFGS: 30 12:14:59 -635.444864 19.999416 BFGS: 31 12:15:00 -639.590483 20.521048 BFGS: 32 12:15:00 -643.803923 21.044999 BFGS: 33 12:15:01 -648.088859 21.572833 BFGS: 34 12:15:02 -652.453673 22.134234 BFGS: 35 12:15:03 -656.907795 22.707743 BFGS: 36 12:15:04 -661.446797 23.260862 BFGS: 37 12:15:05 -666.065057 23.818027 BFGS: 38 12:15:06 -670.767726 24.381862 BFGS: 39 12:15:07 -675.558529 24.953775 BFGS: 40 12:15:08 -680.440795 25.569788 BFGS: 41 12:15:09 -685.420915 26.186457 BFGS: 42 12:15:09 -690.499808 26.784630 BFGS: 43 12:15:10 -695.680486 27.394911 BFGS: 44 12:15:11 -700.964338 28.016564 BFGS: 45 12:15:12 -706.353588 28.649485 BFGS: 46 12:15:13 -711.850806 29.293797 BFGS: 47 12:15:13 -717.458709 29.949692 BFGS: 48 12:15:14 -723.182228 30.646389 BFGS: 49 12:15:15 -729.039029 31.335087 BFGS: 50 12:15:16 -735.008223 32.030653 BFGS: 51 12:15:16 -741.097204 32.736649 BFGS: 52 12:15:17 -747.312396 33.472512 BFGS: 53 12:15:18 -753.677581 34.249999 BFGS: 54 12:15:19 -760.190642 35.009957 BFGS: 55 12:15:19 -766.823956 35.772404 BFGS: 56 12:15:20 -773.590413 36.567527 BFGS: 57 12:15:21 -780.494770 37.348229 BFGS: 58 12:15:22 -787.543177 38.141771 BFGS: 59 12:15:22 -794.737470 38.947327 BFGS: 60 12:15:23 -802.079883 39.764347 BFGS: 61 12:15:24 -809.572684 40.592324 BFGS: 62 12:15:25 -817.218021 41.430698 BFGS: 63 12:15:26 -825.017846 42.278825 BFGS: 64 12:15:26 -832.978043 43.166079 BFGS: 65 12:15:27 -841.094417 44.030623 BFGS: 66 12:15:28 -849.370646 44.903022 BFGS: 67 12:15:29 -857.806578 45.781719 BFGS: 68 12:15:29 -866.402040 46.665291 BFGS: 69 12:15:30 -875.156478 47.552264 BFGS: 70 12:15:31 -884.068783 48.441045 BFGS: 71 12:15:32 -893.137174 49.329895 BFGS: 72 12:15:32 -902.359110 50.216918 BFGS: 73 12:15:33 -911.732842 51.130527 BFGS: 74 12:15:34 -921.232046 51.999125 BFGS: 75 12:15:35 -930.886495 52.889242 BFGS: 76 12:15:36 -940.681388 53.775249 BFGS: 77 12:15:37 -950.623007 54.715950 BFGS: 78 12:15:40 -960.731937 55.560441 BFGS: 79 12:15:41 -970.931887 56.378423 BFGS: 80 12:15:43 -981.223192 57.171440 BFGS: 81 12:15:45 -991.599404 57.938582 BFGS: 82 12:15:47 -1002.051505 58.708941 BFGS: 83 12:15:48 -1012.559722 59.453497 BFGS: 84 12:15:49 -1023.125821 60.128789 BFGS: 85 12:15:50 -1033.737595 60.771909 BFGS: 86 12:15:51 -1044.379985 61.380074 BFGS: 87 12:15:52 -1055.046730 61.983190 BFGS: 88 12:15:54 -1065.745730 62.523509 BFGS: 89 12:15:55 -1076.427174 63.020798 BFGS: 90 12:15:56 -1087.091722 63.477156 BFGS: 91 12:15:57 -1097.742770 63.957087 BFGS: 92 12:15:59 -1108.388472 64.376956 BFGS: 93 12:16:00 -1118.991858 64.714903 BFGS: 94 12:16:00 -1129.574118 65.016215 BFGS: 95 12:16:02 -1140.129340 65.280371 BFGS: 96 12:16:02 -1150.655221 65.507524 BFGS: 97 12:16:04 -1161.150754 65.697948 BFGS: 98 12:16:05 -1171.615279 65.851825 BFGS: 99 12:16:05 -1182.048066 65.969177 BFGS: 100 12:16:06 -1192.451048 66.082204 BFGS: 101 12:16:07 -1202.824020 66.210503 BFGS: 102 12:16:08 -1213.189947 66.221457 BFGS: 103 12:16:10 -1223.385949 66.171569 BFGS: 104 12:16:11 -1233.842581 66.133273 BFGS: 105 12:16:12 -1243.959690 66.005484 BFGS: 106 12:16:14 -1254.262891 65.873974 BFGS: 107 12:16:15 -1264.382982 65.678439 BFGS: 108 12:16:16 -1274.548590 65.486658 BFGS: 109 12:16:19 -1284.607581 65.208799 BFGS: 110 12:16:21 -1294.647371 64.889853 BFGS: 111 12:16:23 -1304.589497 64.517311 BFGS: 112 12:16:26 -1314.490929 64.098099 BFGS: 113 12:16:28 -1324.282763 63.621486 BFGS: 114 12:16:30 -1334.022620 63.093858 BFGS: 115 12:16:31 -1343.630794 62.536541 BFGS: 116 12:16:34 -1353.203178 61.893681 BFGS: 117 12:16:37 -1362.563544 61.175601 BFGS: 118 12:16:41 -1371.949146 60.408188 BFGS: 119 12:16:45 -1380.989063 59.589526 BFGS: 120 12:16:49 -1390.212211 58.691367 BFGS: 121 12:16:51 -1398.861979 57.675586 BFGS: 122 12:16:52 -1407.834405 56.627512 BFGS: 123 12:16:53 -1416.189184 55.499262 BFGS: 124 12:16:55 -1424.703258 54.272497 BFGS: 125 12:16:57 -1432.770301 52.936953 BFGS: 126 12:17:00 -1440.792830 51.519632 BFGS: 127 12:17:01 -1448.469077 50.031462 BFGS: 128 12:17:02 -1456.005042 48.412615 BFGS: 129 12:17:03 -1463.193661 46.683358 BFGS: 130 12:17:04 -1470.188553 44.845413 BFGS: 131 12:17:06 -1476.816212 42.953724 BFGS: 132 12:17:07 -1483.203262 40.878480 BFGS: 133 12:17:08 -1489.221255 38.677037 BFGS: 134 12:17:10 -1494.943197 36.341963 BFGS: 135 12:17:12 -1500.236095 33.872090 BFGS: 136 12:17:14 -1505.232890 31.336729 BFGS: 137 12:17:16 -1509.705554 28.615381 BFGS: 138 12:17:17 -1513.924948 25.712180 BFGS: 139 12:17:19 -1517.471914 22.653638 BFGS: 140 12:17:20 -1520.777577 19.360479 BFGS: 141 12:17:21 -1523.373096 15.962476 BFGS: 142 12:17:23 -1525.566073 12.312708 BFGS: 143 12:17:26 -1527.117972 8.524356 BFGS: 144 12:17:28 -1528.117969 4.483887 BFGS: 145 12:17:29 -1528.473565 0.628201 BFGS: 146 12:17:30 -1528.476884 0.413513 BFGS: 147 12:17:31 -1528.478469 0.006074 BFGS: 148 12:17:32 -1528.478470 0.000500 BFGS: 149 12:17:33 -1528.478470 0.000002 BFGS: 150 12:17:33 -1528.478470 0.000000 BFGS: 151 12:17:35 -1528.478470 0.000000 Minimization converged after 151 steps. Maximum force component: 1.024922607340161e-10 eV/Angstrom Maximum stress component: 3.4189923940128137e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[3.75000000e-01 7.34584174e-33 2.50000000e-01] [1.25000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 0.00000000e+00] [7.50000000e-01 1.25000000e-01 3.91142223e-33] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.75000000e-01] [1.75896586e-32 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [3.33368137e-01 3.33368137e-01 3.33368137e-01] [1.66631863e-01 6.66631863e-01 8.33368137e-01] [6.66631863e-01 8.33368137e-01 1.66631863e-01] [8.33368137e-01 1.66631863e-01 6.66631863e-01] [5.83368137e-01 5.83368137e-01 5.83368137e-01] [9.16631863e-01 4.16631863e-01 8.33681371e-02] [8.33681371e-02 9.16631863e-01 4.16631863e-01] [4.16631863e-01 8.33681371e-02 9.16631863e-01] [8.33368137e-01 8.33368137e-01 8.33368137e-01] [6.66631863e-01 1.66631863e-01 3.33368137e-01] [1.66631863e-01 3.33368137e-01 6.66631863e-01] [3.33368137e-01 6.66631863e-01 1.66631863e-01] [8.33681371e-02 8.33681371e-02 8.33681371e-02] [4.16631863e-01 9.16631863e-01 5.83368137e-01] [5.83368137e-01 4.16631863e-01 9.16631863e-01] [9.16631863e-01 5.83368137e-01 4.16631863e-01]] cellpar = Cell([[4.037566038639545, 1.6614820554599466e-32, 1.6001499989820062e-34], [1.2002573697728896e-32, 4.037566038639545, 1.1578580296977721e-17], [-2.4766374888282677e-33, 1.1578580296977724e-17, 4.037566038639545]]) forces = [[ 3.92826287e-29 1.69870827e-29 2.54806240e-29] [-1.13219999e-61 -4.24677067e-29 -2.12338533e-29] [-1.69870827e-29 6.37015600e-29 1.27403120e-29] [ 1.69870827e-29 -1.11477730e-29 2.33572387e-29] [-4.24677067e-30 -3.82209360e-29 -1.69870827e-29] [-3.39741653e-29 -9.97991107e-29 -6.79483307e-29] [ 4.24677067e-30 1.69870827e-29 -5.52080187e-29] [ 1.27403120e-29 -1.69870827e-29 -8.49354133e-30] [-1.80487753e-29 -8.49354133e-30 8.49354133e-29] [-4.24677067e-29 -2.54806240e-29 1.01922496e-28] [-1.69870827e-29 2.12338533e-29 -4.24677067e-30] [ 2.54806240e-29 -1.69870827e-29 5.09612480e-29] [-1.02492261e-10 -1.02492261e-10 -1.02492261e-10] [ 1.02492261e-10 1.02492261e-10 -1.02492261e-10] [ 1.02492261e-10 -1.02492261e-10 1.02492261e-10] [-1.02492261e-10 1.02492261e-10 1.02492261e-10] [-1.02492261e-10 -1.02492261e-10 -1.02492261e-10] [ 1.02492261e-10 1.02492261e-10 -1.02492261e-10] [-1.02492261e-10 1.02492261e-10 1.02492261e-10] [ 1.02492261e-10 -1.02492261e-10 1.02492261e-10] [-1.02492261e-10 -1.02492261e-10 -1.02492261e-10] [ 1.02492261e-10 1.02492261e-10 -1.02492261e-10] [ 1.02492261e-10 -1.02492261e-10 1.02492261e-10] [-1.02492261e-10 1.02492261e-10 1.02492261e-10] [-1.02492261e-10 -1.02492261e-10 -1.02492261e-10] [ 1.02492261e-10 1.02492261e-10 -1.02492261e-10] [-1.02492261e-10 1.02492261e-10 1.02492261e-10] [ 1.02492261e-10 -1.02492261e-10 1.02492261e-10]] stress = [-3.41899239e-12 -3.41899239e-12 -3.41899239e-12 6.91307295e-29 -9.67812332e-32 3.56161565e-49] energy per atom = -54.58851676919322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0