element(s): ['C', 'Mn'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9956', '0.72169687', '0.38443603', '0.16644854'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0.72169687 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38443603 0.38443603 0.38443603] [0. 0.16644854 0.16644854]] spacegroup = 225 cell = [[11.9956, 0, 0], [0, 11.9956, 0], [0, 0, 11.9956]] ========================================= Step Time Energy fmax BFGS: 0 15:46:56 -701.239848 7.106283 BFGS: 1 15:46:56 -702.987121 7.083157 BFGS: 2 15:46:56 -704.498307 7.061066 BFGS: 3 15:46:57 -705.866453 7.040527 BFGS: 4 15:46:57 -707.142583 7.021559 BFGS: 5 15:46:57 -708.356642 7.004018 BFGS: 6 15:46:58 -709.527177 6.987720 BFGS: 7 15:46:58 -710.666192 6.972486 BFGS: 8 15:46:59 -711.781743 6.958155 BFGS: 9 15:47:00 -712.879408 6.944586 BFGS: 10 15:47:01 -713.963270 6.932634 BFGS: 11 15:47:01 -715.036125 6.920249 BFGS: 12 15:47:02 -716.100085 6.908315 BFGS: 13 15:47:02 -717.156760 6.896760 BFGS: 14 15:47:03 -718.207386 6.885520 BFGS: 15 15:47:05 -719.252921 6.874542 BFGS: 16 15:47:06 -720.294118 6.863778 BFGS: 17 15:47:07 -721.331577 6.853188 BFGS: 18 15:47:07 -722.366585 6.852298 BFGS: 19 15:47:08 -723.399327 6.841929 BFGS: 20 15:47:09 -724.429486 6.831635 BFGS: 21 15:47:10 -725.457311 6.821392 BFGS: 22 15:47:11 -726.483007 6.811178 BFGS: 23 15:47:11 -727.506744 6.800977 BFGS: 24 15:47:12 -728.528662 6.790770 BFGS: 25 15:47:13 -729.548880 6.780544 BFGS: 26 15:47:14 -730.567634 6.772247 BFGS: 27 15:47:14 -731.584919 6.761870 BFGS: 28 15:47:15 -732.600759 6.751462 BFGS: 29 15:47:16 -733.615201 6.741003 BFGS: 30 15:47:16 -734.628284 6.730478 BFGS: 31 15:47:17 -735.640037 6.719874 BFGS: 32 15:47:18 -736.650485 6.709182 BFGS: 33 15:47:18 -737.659646 6.698392 BFGS: 34 15:47:19 -738.667550 6.687988 BFGS: 35 15:47:19 -739.674246 6.676983 BFGS: 36 15:47:20 -740.679675 6.665857 BFGS: 37 15:47:21 -741.683834 6.654606 BFGS: 38 15:47:21 -742.686717 6.643222 BFGS: 39 15:47:22 -743.688313 6.631702 BFGS: 40 15:47:22 -744.688610 6.620038 BFGS: 41 15:47:23 -745.687591 6.608227 BFGS: 42 15:47:24 -746.685237 6.596263 BFGS: 43 15:47:25 -747.681527 6.584141 BFGS: 44 15:47:26 -748.676437 6.571857 BFGS: 45 15:47:26 -749.669939 6.559407 BFGS: 46 15:47:27 -750.662008 6.546785 BFGS: 47 15:47:28 -751.652611 6.533987 BFGS: 48 15:47:29 -752.641718 6.521009 BFGS: 49 15:47:30 -753.629296 6.507848 BFGS: 50 15:47:32 -754.615308 6.494497 BFGS: 51 15:47:33 -755.599719 6.480955 BFGS: 52 15:47:34 -756.582491 6.467216 BFGS: 53 15:47:35 -757.563585 6.453276 BFGS: 54 15:47:35 -758.542961 6.439131 BFGS: 55 15:47:36 -759.520578 6.424777 BFGS: 56 15:47:37 -760.496392 6.410211 BFGS: 57 15:47:38 -761.470361 6.395429 BFGS: 58 15:47:39 -762.442441 6.380426 BFGS: 59 15:47:39 -763.412587 6.365198 BFGS: 60 15:47:40 -764.380752 6.349742 BFGS: 61 15:47:41 -765.346900 6.335050 BFGS: 62 15:47:43 -766.311147 6.319176 BFGS: 63 15:47:44 -767.273258 6.303038 BFGS: 64 15:47:44 -768.233409 6.289638 BFGS: 65 15:47:46 -769.191597 6.273054 BFGS: 66 15:47:47 -770.147501 6.256186 BFGS: 67 15:47:48 -771.101078 6.239047 BFGS: 68 15:47:49 -772.052284 6.221642 BFGS: 69 15:47:49 -773.001917 6.209979 BFGS: 70 15:47:50 -773.949005 6.192401 BFGS: 71 15:47:50 -774.893651 6.174115 BFGS: 72 15:47:51 -775.835751 6.155606 BFGS: 73 15:47:52 -776.775238 6.136843 BFGS: 74 15:47:53 -777.712731 6.124347 BFGS: 75 15:47:55 -778.647358 6.106757 BFGS: 76 15:47:56 -779.579653 6.087086 BFGS: 77 15:47:57 -780.509184 6.067156 BFGS: 78 15:47:58 -781.435878 6.046953 BFGS: 79 15:47:59 -782.359667 6.026465 BFGS: 80 15:48:00 -783.280488 6.007694 BFGS: 81 15:48:01 -784.198559 5.986601 BFGS: 82 15:48:03 -785.113540 5.965217 BFGS: 83 15:48:03 -786.025366 5.943529 BFGS: 84 15:48:04 -786.933976 5.921528 BFGS: 85 15:48:05 -787.839309 5.899210 BFGS: 86 15:48:06 -788.741304 5.876569 BFGS: 87 15:48:07 -789.639903 5.853601 BFGS: 88 15:48:08 -790.535046 5.830301 BFGS: 89 15:48:08 -791.426675 5.806667 BFGS: 90 15:48:09 -792.314728 5.782694 BFGS: 91 15:48:10 -793.199148 5.758378 BFGS: 92 15:48:11 -794.079874 5.733715 BFGS: 93 15:48:12 -794.956935 5.709713 BFGS: 94 15:48:13 -795.830259 5.684381 BFGS: 95 15:48:14 -796.699702 5.658670 BFGS: 96 15:48:15 -797.565207 5.632589 BFGS: 97 15:48:16 -798.426716 5.606140 BFGS: 98 15:48:17 -799.284168 5.579322 BFGS: 99 15:48:17 -800.137583 5.554157 BFGS: 100 15:48:18 -800.987185 5.528602 BFGS: 101 15:48:19 -801.832758 5.500690 BFGS: 102 15:48:19 -802.674094 5.472890 BFGS: 103 15:48:20 -803.511113 5.444198 BFGS: 104 15:48:20 -804.343696 5.415113 BFGS: 105 15:48:21 -805.171780 5.385631 BFGS: 106 15:48:22 -805.995303 5.355750 BFGS: 107 15:48:24 -806.814199 5.325465 BFGS: 108 15:48:25 -807.628427 5.295113 BFGS: 109 15:48:25 -808.437926 5.264012 BFGS: 110 15:48:26 -809.242603 5.232496 BFGS: 111 15:48:28 -810.042394 5.200562 BFGS: 112 15:48:29 -810.837377 5.171527 BFGS: 113 15:48:29 -811.627609 5.138648 BFGS: 114 15:48:30 -812.412785 5.105416 BFGS: 115 15:48:31 -813.192819 5.071771 BFGS: 116 15:48:32 -813.967636 5.037694 BFGS: 117 15:48:32 -814.737163 5.003178 BFGS: 118 15:48:33 -815.501330 4.968217 BFGS: 119 15:48:34 -816.260066 4.932808 BFGS: 120 15:48:35 -817.013300 4.896945 BFGS: 121 15:48:35 -817.760962 4.860625 BFGS: 122 15:48:36 -818.502978 4.823844 BFGS: 123 15:48:37 -819.239278 4.786597 BFGS: 124 15:48:38 -819.969788 4.748881 BFGS: 125 15:48:39 -820.694434 4.710691 BFGS: 126 15:48:40 -821.413144 4.672022 BFGS: 127 15:48:40 -822.126006 4.633900 BFGS: 128 15:48:42 -822.832808 4.594241 BFGS: 129 15:48:43 -823.533454 4.554118 BFGS: 130 15:48:44 -824.227913 4.516850 BFGS: 131 15:48:44 -824.916707 4.475821 BFGS: 132 15:48:45 -825.599028 4.434262 BFGS: 133 15:48:45 -826.274829 4.392175 BFGS: 134 15:48:46 -826.944053 4.349560 BFGS: 135 15:48:47 -827.606635 4.306420 BFGS: 136 15:48:47 -828.262504 4.262754 BFGS: 137 15:48:48 -828.911583 4.218558 BFGS: 138 15:48:49 -829.553795 4.173830 BFGS: 139 15:48:49 -830.189062 4.128565 BFGS: 140 15:48:50 -830.817302 4.082761 BFGS: 141 15:48:51 -831.438433 4.036412 BFGS: 142 15:48:51 -832.052373 3.989514 BFGS: 143 15:48:52 -832.659038 3.942062 BFGS: 144 15:48:53 -833.258343 3.894052 BFGS: 145 15:48:54 -833.850203 3.845479 BFGS: 146 15:48:55 -834.434580 3.797373 BFGS: 147 15:48:55 -835.011409 3.747679 BFGS: 148 15:48:56 -835.580534 3.697383 BFGS: 149 15:48:57 -836.141871 3.646506 BFGS: 150 15:48:57 -836.695331 3.595042 BFGS: 151 15:48:58 -837.240824 3.542986 BFGS: 152 15:48:59 -837.778260 3.490333 BFGS: 153 15:48:59 -838.307547 3.437078 BFGS: 154 15:49:00 -838.828594 3.383216 BFGS: 155 15:49:00 -839.341309 3.328741 BFGS: 156 15:49:01 -839.845761 3.275729 BFGS: 157 15:49:02 -840.341762 3.220003 BFGS: 158 15:49:02 -840.829242 3.164691 BFGS: 159 15:49:03 -841.308076 3.107706 BFGS: 160 15:49:04 -841.778114 3.050084 BFGS: 161 15:49:05 -842.239257 2.991820 BFGS: 162 15:49:06 -842.691408 2.932906 BFGS: 163 15:49:06 -843.134466 2.873338 BFGS: 164 15:49:07 -843.568334 2.813110 BFGS: 165 15:49:08 -843.992910 2.752215 BFGS: 166 15:49:09 -844.408319 2.694055 BFGS: 167 15:49:10 -844.814607 2.632018 BFGS: 168 15:49:10 -845.211226 2.569102 BFGS: 169 15:49:11 -845.598125 2.505507 BFGS: 170 15:49:12 -845.975212 2.441201 BFGS: 171 15:49:13 -846.342388 2.376192 BFGS: 172 15:49:14 -846.699551 2.310473 BFGS: 173 15:49:15 -847.046597 2.244042 BFGS: 174 15:49:15 -847.383418 2.176891 BFGS: 175 15:49:16 -847.709906 2.109016 BFGS: 176 15:49:16 -848.025953 2.040410 BFGS: 177 15:49:17 -848.331449 1.971067 BFGS: 178 15:49:18 -848.626281 1.900981 BFGS: 179 15:49:19 -848.910340 1.830145 BFGS: 180 15:49:20 -849.183510 1.758554 BFGS: 181 15:49:20 -849.445680 1.686200 BFGS: 182 15:49:21 -849.696735 1.613078 BFGS: 183 15:49:22 -849.936558 1.539180 BFGS: 184 15:49:22 -850.165034 1.464500 BFGS: 185 15:49:23 -850.382046 1.389031 BFGS: 186 15:49:24 -850.587475 1.312766 BFGS: 187 15:49:25 -850.781202 1.235699 BFGS: 188 15:49:26 -850.963107 1.157822 BFGS: 189 15:49:27 -851.133070 1.079128 BFGS: 190 15:49:28 -851.290968 0.999610 BFGS: 191 15:49:29 -851.436678 0.919261 BFGS: 192 15:49:29 -851.570379 0.840192 BFGS: 193 15:49:30 -851.691653 0.758125 BFGS: 194 15:49:30 -851.800369 0.675258 BFGS: 195 15:49:31 -851.896399 0.591502 BFGS: 196 15:49:32 -851.979618 0.506890 BFGS: 197 15:49:32 -852.049896 0.421390 BFGS: 198 15:49:33 -852.107106 0.335005 BFGS: 199 15:49:34 -852.151119 0.247716 BFGS: 200 15:49:35 -852.181807 0.159513 BFGS: 201 15:49:36 -852.199042 0.070371 BFGS: 202 15:49:36 -852.203072 0.013283 BFGS: 203 15:49:37 -852.203079 0.012049 BFGS: 204 15:49:38 -852.203112 0.001968 BFGS: 205 15:49:38 -852.203114 0.000508 BFGS: 206 15:49:39 -852.203114 0.000074 BFGS: 207 15:49:39 -852.203114 0.000040 BFGS: 208 15:49:40 -852.203114 0.000004 BFGS: 209 15:49:41 -852.203114 0.000001 BFGS: 210 15:49:42 -852.203114 0.000000 BFGS: 211 15:49:43 -852.203114 0.000000 Minimization converged after 211 steps. Maximum force component: 4.301172402936669e-09 eV/Angstrom Maximum stress component: 9.031459661120978e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[7.28038420e-01 6.73112622e-36 0.00000000e+00] [2.71961580e-01 1.60501577e-35 0.00000000e+00] [0.00000000e+00 7.28038420e-01 1.75846577e-35] [2.05769735e-36 2.71961580e-01 1.75846577e-35] [0.00000000e+00 1.75846577e-35 7.28038420e-01] [2.45405494e-35 7.91309594e-35 2.71961580e-01] [7.28038420e-01 5.00000000e-01 5.00000000e-01] [2.71961580e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.28038420e-01 5.00000000e-01] [2.00639653e-35 7.71961580e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.28038420e-01] [9.52697098e-35 5.00000000e-01 7.71961580e-01] [2.28038420e-01 1.75846577e-34 5.00000000e-01] [7.71961580e-01 5.27539730e-35 5.00000000e-01] [5.00000000e-01 7.28038420e-01 5.00000000e-01] [5.00000000e-01 2.71961580e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.28038420e-01] [5.00000000e-01 0.00000000e+00 7.71961580e-01] [2.28038420e-01 5.00000000e-01 1.05507946e-34] [7.71961580e-01 5.00000000e-01 3.51693153e-35] [5.00000000e-01 2.28038420e-01 1.75846577e-35] [5.00000000e-01 7.71961580e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.28038420e-01] [5.00000000e-01 5.00000000e-01 2.71961580e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.51693153e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.51693153e-35] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.83697921e-01 3.83697921e-01 3.83697921e-01] [6.16302079e-01 6.16302079e-01 3.83697921e-01] [6.16302079e-01 3.83697921e-01 6.16302079e-01] [3.83697921e-01 6.16302079e-01 6.16302079e-01] [3.83697921e-01 3.83697921e-01 6.16302079e-01] [6.16302079e-01 6.16302079e-01 6.16302079e-01] [3.83697921e-01 6.16302079e-01 3.83697921e-01] [6.16302079e-01 3.83697921e-01 3.83697921e-01] [3.83697921e-01 8.83697921e-01 8.83697921e-01] [6.16302079e-01 1.16302079e-01 8.83697921e-01] [6.16302079e-01 8.83697921e-01 1.16302079e-01] [3.83697921e-01 1.16302079e-01 1.16302079e-01] [3.83697921e-01 8.83697921e-01 1.16302079e-01] [6.16302079e-01 1.16302079e-01 1.16302079e-01] [3.83697921e-01 1.16302079e-01 8.83697921e-01] [6.16302079e-01 8.83697921e-01 8.83697921e-01] [8.83697921e-01 3.83697921e-01 8.83697921e-01] [1.16302079e-01 6.16302079e-01 8.83697921e-01] [1.16302079e-01 3.83697921e-01 1.16302079e-01] [8.83697921e-01 6.16302079e-01 1.16302079e-01] [8.83697921e-01 3.83697921e-01 1.16302079e-01] [1.16302079e-01 6.16302079e-01 1.16302079e-01] [8.83697921e-01 6.16302079e-01 8.83697921e-01] [1.16302079e-01 3.83697921e-01 8.83697921e-01] [8.83697921e-01 8.83697921e-01 3.83697921e-01] [1.16302079e-01 1.16302079e-01 3.83697921e-01] [1.16302079e-01 8.83697921e-01 6.16302079e-01] [8.83697921e-01 1.16302079e-01 6.16302079e-01] [8.83697921e-01 8.83697921e-01 6.16302079e-01] [1.16302079e-01 1.16302079e-01 6.16302079e-01] [8.83697921e-01 1.16302079e-01 3.83697921e-01] [1.16302079e-01 8.83697921e-01 3.83697921e-01] [0.00000000e+00 1.69080156e-01 1.69080156e-01] [0.00000000e+00 8.30919844e-01 1.69080156e-01] [0.00000000e+00 1.69080156e-01 8.30919844e-01] [0.00000000e+00 8.30919844e-01 8.30919844e-01] [1.69080156e-01 1.75846577e-35 1.69080156e-01] [1.69080156e-01 2.46185207e-34 8.30919844e-01] [8.30919844e-01 1.75846577e-35 1.69080156e-01] [8.30919844e-01 4.22031784e-34 8.30919844e-01] [1.69080156e-01 1.69080156e-01 0.00000000e+00] [8.30919844e-01 1.69080156e-01 1.75846577e-35] [1.69080156e-01 8.30919844e-01 2.63769865e-34] [8.30919844e-01 8.30919844e-01 3.51693153e-35] [0.00000000e+00 6.69080156e-01 6.69080156e-01] [0.00000000e+00 3.30919844e-01 6.69080156e-01] [3.20807312e-37 6.69080156e-01 3.30919844e-01] [5.51057370e-38 3.30919844e-01 3.30919844e-01] [1.69080156e-01 5.00000000e-01 6.69080156e-01] [1.69080156e-01 5.00000000e-01 3.30919844e-01] [8.30919844e-01 5.00000000e-01 6.69080156e-01] [8.30919844e-01 5.00000000e-01 3.30919844e-01] [1.69080156e-01 6.69080156e-01 5.00000000e-01] [8.30919844e-01 6.69080156e-01 5.00000000e-01] [1.69080156e-01 3.30919844e-01 5.00000000e-01] [8.30919844e-01 3.30919844e-01 5.00000000e-01] [5.00000000e-01 1.69080156e-01 6.69080156e-01] [5.00000000e-01 8.30919844e-01 6.69080156e-01] [5.00000000e-01 1.69080156e-01 3.30919844e-01] [5.00000000e-01 8.30919844e-01 3.30919844e-01] [6.69080156e-01 0.00000000e+00 6.69080156e-01] [6.69080156e-01 1.14300275e-34 3.30919844e-01] [3.30919844e-01 0.00000000e+00 6.69080156e-01] [3.30919844e-01 9.67156171e-35 3.30919844e-01] [6.69080156e-01 1.69080156e-01 5.00000000e-01] [3.30919844e-01 1.69080156e-01 5.00000000e-01] [6.69080156e-01 8.30919844e-01 5.00000000e-01] [3.30919844e-01 8.30919844e-01 5.00000000e-01] [5.00000000e-01 6.69080156e-01 1.69080156e-01] [5.00000000e-01 3.30919844e-01 1.69080156e-01] [5.00000000e-01 6.69080156e-01 8.30919844e-01] [5.00000000e-01 3.30919844e-01 8.30919844e-01] [6.69080156e-01 5.00000000e-01 1.69080156e-01] [6.69080156e-01 5.00000000e-01 8.30919844e-01] [3.30919844e-01 5.00000000e-01 1.69080156e-01] [3.30919844e-01 5.00000000e-01 8.30919844e-01] [6.69080156e-01 6.69080156e-01 8.79232883e-35] [3.30919844e-01 6.69080156e-01 1.23092604e-34] [6.69080156e-01 3.30919844e-01 5.27539730e-35] [3.30919844e-01 3.30919844e-01 4.39616441e-35]] cellpar = Cell([[10.952331186424116, -9.340507038831307e-32, 1.1109471148689221e-32], [-6.563345895474729e-32, 10.952331186424116, 2.037231306939659e-18], [-8.615939920193193e-33, 2.037231306939644e-18, 10.952331186424116]]) forces = [[ 4.30117240e-09 -3.66818081e-41 4.36288402e-42] [-4.30117240e-09 3.66818081e-41 -4.36288402e-42] [-1.40622818e-32 4.30117240e-09 8.00056438e-28] [ 2.57754096e-41 -4.30117240e-09 -8.00056438e-28] [ 1.56442884e-32 8.00056438e-28 4.30117240e-09] [ 1.12498254e-32 -8.00056438e-28 -4.30117240e-09] [ 4.30117240e-09 -2.24996508e-32 5.62491270e-33] [-4.30117240e-09 2.24996508e-32 -4.36288402e-42] [ 5.62491267e-33 4.30117240e-09 8.00045188e-28] [-5.62491267e-33 -4.30117240e-09 -8.00062063e-28] [-2.81245635e-33 8.00056438e-28 4.30117240e-09] [ 3.38363061e-42 -8.00056438e-28 -4.30117240e-09] [ 4.30117240e-09 -3.66818081e-41 -1.12498254e-32] [-4.30117240e-09 3.66818081e-41 -4.36288402e-42] [-2.57754096e-41 4.30117240e-09 8.00067688e-28] [ 2.57754096e-41 -4.30117240e-09 -8.00039563e-28] [-3.38363061e-42 8.00056438e-28 4.30117240e-09] [ 3.38363061e-42 -8.00056438e-28 -4.30117240e-09] [ 4.30117240e-09 1.12498253e-32 4.36288402e-42] [-4.30117240e-09 4.49993016e-32 -4.36288401e-42] [-2.57754096e-41 4.30117240e-09 8.00056438e-28] [ 2.57754096e-41 -4.30117240e-09 -8.00056438e-28] [-3.38363061e-42 8.00056438e-28 4.30117240e-09] [ 3.38363061e-42 -8.00056438e-28 -4.30117240e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.00798435e-29 1.72797318e-29 -4.49993015e-31] [-1.53897611e-29 -3.43794664e-29 3.63594356e-29] [-8.99986031e-31 1.51197653e-29 -2.30396424e-29] [-1.15198212e-29 -2.97895376e-29 3.59994412e-29] [ 8.63986589e-30 4.39193183e-29 -7.19988825e-30] [-1.42197793e-29 -1.75497276e-29 2.87995530e-29] [-6.47989942e-30 -2.66395865e-29 -1.59297527e-29] [ 4.76992596e-30 4.75192624e-29 -2.93395446e-29] [-1.43685724e-09 -1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 -1.43685724e-09 1.43685724e-09] [-1.43685724e-09 1.43685724e-09 1.43685724e-09] [-1.43685724e-09 -1.43685724e-09 1.43685724e-09] [ 1.43685724e-09 1.43685724e-09 1.43685724e-09] [-1.43685724e-09 1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 -1.43685724e-09 -1.43685724e-09] [-1.43685724e-09 -1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 -1.43685724e-09 1.43685724e-09] [-1.43685724e-09 1.43685724e-09 1.43685724e-09] [-1.43685724e-09 -1.43685724e-09 1.43685724e-09] [ 1.43685724e-09 1.43685724e-09 1.43685724e-09] [-1.43685724e-09 1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 -1.43685724e-09 -1.43685724e-09] [-1.43685724e-09 -1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 -1.43685724e-09 1.43685724e-09] [-1.43685724e-09 1.43685724e-09 1.43685724e-09] [-1.43685724e-09 -1.43685724e-09 1.43685724e-09] [ 1.43685724e-09 1.43685724e-09 1.43685724e-09] [-1.43685724e-09 1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 -1.43685724e-09 -1.43685724e-09] [-1.43685724e-09 -1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 -1.43685724e-09 1.43685724e-09] [-1.43685724e-09 1.43685724e-09 1.43685724e-09] [-1.43685724e-09 -1.43685724e-09 1.43685724e-09] [ 1.43685724e-09 1.43685724e-09 1.43685724e-09] [-1.43685724e-09 1.43685724e-09 -1.43685724e-09] [ 1.43685724e-09 -1.43685724e-09 -1.43685724e-09] [-1.79997206e-31 1.48565740e-09 1.48565740e-09] [ 5.39991618e-31 -1.48565740e-09 1.48565740e-09] [-1.79997206e-31 1.48565740e-09 -1.48565740e-09] [ 1.79997206e-31 -1.48565740e-09 -1.48565740e-09] [ 1.48565740e-09 2.76525528e-28 1.48565740e-09] [ 1.48565740e-09 -2.75805539e-28 -1.48565740e-09] [-1.48565740e-09 2.76165533e-28 1.48565740e-09] [-1.48565740e-09 -2.76165533e-28 -1.48565740e-09] [ 1.48565740e-09 1.48565740e-09 2.76165533e-28] [-1.48565740e-09 1.48565740e-09 2.76885522e-28] [ 1.48565740e-09 -1.48565740e-09 -2.76525528e-28] [-1.48565740e-09 -1.48565740e-09 -2.76165533e-28] [ 1.79997206e-31 1.48565740e-09 1.48565740e-09] [ 5.39991618e-31 -1.48565740e-09 1.48565740e-09] [-1.79997206e-31 1.48565740e-09 -1.48565740e-09] [ 1.79997206e-31 -1.48565740e-09 -1.48565740e-09] [ 1.48565740e-09 2.76165533e-28 1.48565740e-09] [ 1.48565740e-09 -2.75805539e-28 -1.48565740e-09] [-1.48565740e-09 2.76165533e-28 1.48565740e-09] [-1.48565740e-09 -2.76165533e-28 -1.48565740e-09] [ 1.48565740e-09 1.48565740e-09 2.76525528e-28] [-1.48565740e-09 1.48565740e-09 2.76885522e-28] [ 1.48565740e-09 -1.48565740e-09 -2.76525528e-28] [-1.48565740e-09 -1.48565740e-09 -2.76165533e-28] [ 1.79997206e-31 1.48565740e-09 1.48565740e-09] [ 5.39991618e-31 -1.48565740e-09 1.48565740e-09] [-1.79997206e-31 1.48565740e-09 -1.48565740e-09] [ 1.79997206e-31 -1.48565740e-09 -1.48565740e-09] [ 1.48565740e-09 2.76165533e-28 1.48565740e-09] [ 1.48565740e-09 -2.75805539e-28 -1.48565740e-09] [-1.48565740e-09 2.76165533e-28 1.48565740e-09] [-1.48565740e-09 -2.76165533e-28 -1.48565740e-09] [ 1.48565740e-09 1.48565740e-09 2.76165533e-28] [-1.48565740e-09 1.48565740e-09 2.76885522e-28] [ 1.48565740e-09 -1.48565740e-09 -2.76525528e-28] [-1.48565740e-09 -1.48565740e-09 -2.76165533e-28] [-1.79997206e-31 1.48565740e-09 1.48565740e-09] [ 5.39991618e-31 -1.48565740e-09 1.48565740e-09] [-1.79997206e-31 1.48565740e-09 -1.48565740e-09] [ 1.79997206e-31 -1.48565740e-09 -1.48565740e-09] [ 1.48565740e-09 2.76525528e-28 1.48565740e-09] [ 1.48565740e-09 -2.75805539e-28 -1.48565740e-09] [-1.48565740e-09 2.76165533e-28 1.48565740e-09] [-1.48565740e-09 -2.76165533e-28 -1.48565740e-09] [ 1.48565740e-09 1.48565740e-09 2.76525528e-28] [-1.48565740e-09 1.48565740e-09 2.76885522e-28] [ 1.48565740e-09 -1.48565740e-09 -2.76525528e-28] [-1.48565740e-09 -1.48565740e-09 -2.76165533e-28]] stress = [ 9.03145966e-11 9.03145966e-11 9.03145966e-11 9.82138063e-28 -1.37008042e-34 -5.85710019e-52] energy per atom = -7.34657857169254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0