element(s): ['Al', 'Mg'] AFLOW prototype label: A30B23_hR53_148_5f_a2c3f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.771796', '1.7029179', '0.83908265', '0.57721743', '0.26534258', '0.59074834', '0.6492734', '0.33906271', '0.83454273', '0.63999898', '0.56957562', '0.81768135', '0.71718242', '0.74027573', '0.99083998', '0.58455228', '0.12703057', '0.75590653', '0.83076696', '0.58165668', '0.88712245', '0.40531356', '0.44286504', '0.95184048', '0.15192119', '0.3087187', '0.8821025', '0.92997536'] model name: EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.14748529 0.91103977 0.50178811] [0.03546417 0.76999208 0.60453481] [0.01570262 0.88379845 0.7014798 ] [0.81266295 0.78104935 0.77188933] [0.25953227 0.81532816 0.57123469] [0. 0. 0. ] [0. 0. 0.83908265] [0. 0. 0.57721743] [0.780616 0.73757511 0.62469756] [0.63637895 0.56370176 0.51554224] [0.22304317 0.82482969 0.70693219]] spacegroup = 148 cell = [[12.7718, 0, 0], [-6.3859, 11.060703252054, 0], [0, 0, 21.7493]] ========================================= Step Time Energy fmax BFGS: 0 16:28:48 -416.407294 0.415678 BFGS: 1 16:28:49 -416.525417 0.385309 BFGS: 2 16:28:49 -417.195206 0.331663 BFGS: 3 16:28:49 -417.348346 0.320403 BFGS: 4 16:28:49 -417.398862 0.313066 BFGS: 5 16:28:50 -417.624650 0.266915 BFGS: 6 16:28:50 -417.788313 0.208457 BFGS: 7 16:28:51 -417.874749 0.180141 BFGS: 8 16:28:51 -417.908559 0.184174 BFGS: 9 16:28:51 -417.984660 0.166263 BFGS: 10 16:28:51 -418.054895 0.144432 BFGS: 11 16:28:51 -418.111369 0.118862 BFGS: 12 16:28:51 -418.130044 0.074664 BFGS: 13 16:28:52 -418.138987 0.067393 BFGS: 14 16:28:52 -418.150279 0.073675 BFGS: 15 16:28:52 -418.166554 0.068845 BFGS: 16 16:28:52 -418.179753 0.046892 BFGS: 17 16:28:52 -418.185508 0.042830 BFGS: 18 16:28:53 -418.187728 0.043085 BFGS: 19 16:28:53 -418.190078 0.043465 BFGS: 20 16:28:53 -418.193597 0.044179 BFGS: 21 16:28:53 -418.196715 0.044962 BFGS: 22 16:28:54 -418.198342 0.045387 BFGS: 23 16:28:54 -418.199169 0.045496 BFGS: 24 16:28:54 -418.200146 0.045538 BFGS: 25 16:28:54 -418.201579 0.045569 BFGS: 26 16:28:55 -418.202981 0.045575 BFGS: 27 16:28:55 -418.203848 0.045528 BFGS: 28 16:28:55 -418.204403 0.045413 BFGS: 29 16:28:55 -418.205141 0.045139 BFGS: 30 16:28:55 -418.206394 0.044488 BFGS: 31 16:28:56 -418.207960 0.043404 BFGS: 32 16:28:56 -418.209181 0.042323 BFGS: 33 16:28:56 -418.209917 0.041625 BFGS: 34 16:28:56 -418.210651 0.040954 BFGS: 35 16:28:56 -418.211942 0.039654 BFGS: 36 16:28:57 -418.213962 0.037246 BFGS: 37 16:28:57 -418.216155 0.036426 BFGS: 38 16:28:57 -418.217720 0.036564 BFGS: 39 16:28:57 -418.218923 0.036790 BFGS: 40 16:28:57 -418.220678 0.037204 BFGS: 41 16:28:58 -418.223886 0.038017 BFGS: 42 16:28:58 -418.227121 0.038780 BFGS: 43 16:28:58 -418.230369 0.039479 BFGS: 44 16:28:58 -418.233357 0.040116 BFGS: 45 16:28:59 -418.235822 0.040685 BFGS: 46 16:28:59 -418.237662 0.041170 BFGS: 47 16:28:59 -418.239022 0.041478 BFGS: 48 16:28:59 -418.240387 0.041544 BFGS: 49 16:28:59 -418.242269 0.041334 BFGS: 50 16:28:59 -418.243265 0.040938 BFGS: 51 16:29:00 -418.243701 0.040563 BFGS: 52 16:29:00 -418.244000 0.040198 BFGS: 53 16:29:00 -418.244473 0.039485 BFGS: 54 16:29:00 -418.245017 0.038446 BFGS: 55 16:29:00 -418.245414 0.037481 BFGS: 56 16:29:01 -418.245599 0.036983 BFGS: 57 16:29:01 -418.245733 0.036647 BFGS: 58 16:29:01 -418.245941 0.036051 BFGS: 59 16:29:01 -418.246252 0.034958 BFGS: 60 16:29:02 -418.246585 0.033516 BFGS: 61 16:29:02 -418.246841 0.032256 BFGS: 62 16:29:02 -418.247079 0.031125 BFGS: 63 16:29:02 -418.247462 0.029294 BFGS: 64 16:29:02 -418.248181 0.025604 BFGS: 65 16:29:02 -418.249095 0.020717 BFGS: 66 16:29:03 -418.249992 0.015691 BFGS: 67 16:29:03 -418.250733 0.012644 BFGS: 68 16:29:03 -418.251047 0.012182 BFGS: 69 16:29:03 -418.251419 0.011117 BFGS: 70 16:29:03 -418.251914 0.011726 BFGS: 71 16:29:04 -418.252435 0.010400 BFGS: 72 16:29:04 -418.252727 0.006670 BFGS: 73 16:29:04 -418.252822 0.005637 BFGS: 74 16:29:04 -418.252868 0.004549 BFGS: 75 16:29:04 -418.252925 0.003348 BFGS: 76 16:29:05 -418.252972 0.002484 BFGS: 77 16:29:05 -418.252991 0.001689 BFGS: 78 16:29:05 -418.252996 0.001517 BFGS: 79 16:29:05 -418.253000 0.001139 BFGS: 80 16:29:05 -418.253004 0.000773 BFGS: 81 16:29:06 -418.253007 0.000536 BFGS: 82 16:29:06 -418.253008 0.000511 BFGS: 83 16:29:06 -418.253008 0.000450 BFGS: 84 16:29:06 -418.253009 0.000412 BFGS: 85 16:29:06 -418.253009 0.000274 BFGS: 86 16:29:06 -418.253009 0.000145 BFGS: 87 16:29:07 -418.253009 0.000091 BFGS: 88 16:29:07 -418.253009 0.000067 BFGS: 89 16:29:07 -418.253009 0.000049 BFGS: 90 16:29:07 -418.253009 0.000044 BFGS: 91 16:29:07 -418.253009 0.000029 BFGS: 92 16:29:08 -418.253009 0.000020 BFGS: 93 16:29:08 -418.253009 0.000017 BFGS: 94 16:29:08 -418.253009 0.000016 BFGS: 95 16:29:08 -418.253009 0.000011 BFGS: 96 16:29:08 -418.253009 0.000010 BFGS: 97 16:29:08 -418.253009 0.000007 BFGS: 98 16:29:09 -418.253009 0.000005 BFGS: 99 16:29:09 -418.253009 0.000005 BFGS: 100 16:29:09 -418.253009 0.000003 BFGS: 101 16:29:09 -418.253009 0.000002 BFGS: 102 16:29:09 -418.253009 0.000002 BFGS: 103 16:29:09 -418.253009 0.000001 BFGS: 104 16:29:10 -418.253009 0.000001 BFGS: 105 16:29:10 -418.253009 0.000001 BFGS: 106 16:29:10 -418.253009 0.000000 BFGS: 107 16:29:10 -418.253009 0.000000 BFGS: 108 16:29:10 -418.253009 0.000000 BFGS: 109 16:29:11 -418.253009 0.000000 BFGS: 110 16:29:11 -418.253009 0.000000 BFGS: 111 16:29:11 -418.253009 0.000000 BFGS: 112 16:29:11 -418.253009 0.000000 BFGS: 113 16:29:11 -418.253009 0.000000 BFGS: 114 16:29:11 -418.253009 0.000000 BFGS: 115 16:29:12 -418.253009 0.000000 BFGS: 116 16:29:12 -418.253009 0.000000 BFGS: 117 16:29:12 -418.253009 0.000000 BFGS: 118 16:29:12 -418.253009 0.000000 BFGS: 119 16:29:12 -418.253009 0.000000 BFGS: 120 16:29:13 -418.253009 0.000000 BFGS: 121 16:29:13 -418.253009 0.000000 BFGS: 122 16:29:13 -418.253009 0.000000 BFGS: 123 16:29:13 -418.253009 0.000000 BFGS: 124 16:29:13 -418.253009 0.000000 BFGS: 125 16:29:14 -418.253009 0.000000 BFGS: 126 16:29:14 -418.253009 0.000000 BFGS: 127 16:29:14 -418.253009 0.000000 BFGS: 128 16:29:14 -418.253009 0.000000 BFGS: 129 16:29:14 -418.253009 0.000000 BFGS: 130 16:29:15 -418.253009 0.000000 BFGS: 131 16:29:15 -418.253009 0.000000 BFGS: 132 16:29:15 -418.253009 0.000000 BFGS: 133 16:29:15 -418.253009 0.000000 BFGS: 134 16:29:15 -418.253009 0.000000 BFGS: 135 16:29:16 -418.253009 0.000000 BFGS: 136 16:29:16 -418.253009 0.000000 BFGS: 137 16:29:16 -418.253009 0.000000 BFGS: 138 16:29:16 -418.253009 0.000000 BFGS: 139 16:29:16 -418.253009 0.000000 BFGS: 140 16:29:16 -418.253009 0.000000 BFGS: 141 16:29:17 -418.253009 0.000000 BFGS: 142 16:29:17 -418.253009 0.000000 BFGS: 143 16:29:17 -418.253009 0.000000 BFGS: 144 16:29:17 -418.253009 0.000000 BFGS: 145 16:29:17 -418.253009 0.000000 BFGS: 146 16:29:18 -418.253009 0.000000 BFGS: 147 16:29:18 -418.253009 0.000000 BFGS: 148 16:29:18 -418.253009 0.000000 BFGS: 149 16:29:18 -418.253009 0.000000 BFGS: 150 16:29:18 -418.253009 0.000000 BFGS: 151 16:29:18 -418.253009 0.000000 BFGS: 152 16:29:19 -418.253009 0.000000 BFGS: 153 16:29:19 -418.253009 0.000000 BFGS: 154 16:29:19 -418.253009 0.000000 BFGS: 155 16:29:19 -418.253009 0.000000 BFGS: 156 16:29:19 -418.253009 0.000000 Minimization converged after 156 steps. Maximum force component: 9.77965028701777e-09 eV/Angstrom Maximum stress component: 9.450403059971739e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[1.55523766e-01 9.13071364e-01 5.00786067e-01] [8.69286361e-02 2.42452402e-01 5.00786067e-01] [7.57547598e-01 8.44476234e-01 5.00786067e-01] [8.22190433e-01 2.46404697e-01 8.34119401e-01] [7.53595303e-01 5.75785736e-01 8.34119401e-01] [4.24214264e-01 1.77809567e-01 8.34119401e-01] [4.88857100e-01 5.79738031e-01 1.67452734e-01] [4.20261969e-01 9.09119069e-01 1.67452734e-01] [9.08809309e-02 5.11142900e-01 1.67452734e-01] [8.44476234e-01 8.69286361e-02 4.99213933e-01] [9.13071364e-01 7.57547598e-01 4.99213933e-01] [2.42452402e-01 1.55523766e-01 4.99213933e-01] [5.11142900e-01 4.20261969e-01 8.32547266e-01] [5.79738031e-01 9.08809309e-02 8.32547266e-01] [9.09119069e-01 4.88857100e-01 8.32547266e-01] [1.77809567e-01 7.53595303e-01 1.65880599e-01] [2.46404697e-01 4.24214264e-01 1.65880599e-01] [5.75785736e-01 8.22190433e-01 1.65880599e-01] [4.49039888e-02 7.76527263e-01 6.00264849e-01] [2.23472737e-01 2.68376726e-01 6.00264849e-01] [7.31623274e-01 9.55096011e-01 6.00264849e-01] [7.11570655e-01 1.09860597e-01 9.33598182e-01] [8.90139403e-01 6.01710059e-01 9.33598182e-01] [3.98289941e-01 2.88429345e-01 9.33598182e-01] [3.78237322e-01 4.43193930e-01 2.66931516e-01] [5.56806070e-01 9.35043392e-01 2.66931516e-01] [6.49566078e-02 6.21762678e-01 2.66931516e-01] [9.55096011e-01 2.23472737e-01 3.99735151e-01] [7.76527263e-01 7.31623274e-01 3.99735151e-01] [2.68376726e-01 4.49039888e-02 3.99735151e-01] [6.21762678e-01 5.56806070e-01 7.33068484e-01] [4.43193930e-01 6.49566078e-02 7.33068484e-01] [9.35043392e-01 3.78237322e-01 7.33068484e-01] [2.88429345e-01 8.90139403e-01 6.64018176e-02] [1.09860597e-01 3.98289941e-01 6.64018176e-02] [6.01710059e-01 7.11570655e-01 6.64018176e-02] [1.95137584e-02 8.86223152e-01 6.98500534e-01] [1.13776848e-01 1.33290606e-01 6.98500534e-01] [8.66709394e-01 9.80486242e-01 6.98500534e-01] [6.86180425e-01 2.19556486e-01 3.18338677e-02] [7.80443514e-01 4.66623939e-01 3.18338677e-02] [5.33376061e-01 3.13819575e-01 3.18338677e-02] [3.52847092e-01 5.52889819e-01 3.65167201e-01] [4.47110181e-01 7.99957273e-01 3.65167201e-01] [2.00042727e-01 6.47152908e-01 3.65167201e-01] [9.80486242e-01 1.13776848e-01 3.01499466e-01] [8.86223152e-01 8.66709394e-01 3.01499466e-01] [1.33290606e-01 1.95137584e-02 3.01499466e-01] [6.47152908e-01 4.47110181e-01 6.34832799e-01] [5.52889819e-01 2.00042727e-01 6.34832799e-01] [7.99957273e-01 3.52847092e-01 6.34832799e-01] [3.13819575e-01 7.80443514e-01 9.68166132e-01] [2.19556486e-01 5.33376061e-01 9.68166132e-01] [4.66623939e-01 6.86180425e-01 9.68166132e-01] [8.09972853e-01 7.76351757e-01 7.66460570e-01] [2.23648243e-01 3.36210963e-02 7.66460570e-01] [9.66378904e-01 1.90027147e-01 7.66460570e-01] [4.76639520e-01 1.09685090e-01 9.97939033e-02] [8.90314910e-01 3.66954430e-01 9.97939033e-02] [6.33045570e-01 5.23360480e-01 9.97939033e-02] [1.43306186e-01 4.43018424e-01 4.33127237e-01] [5.56981576e-01 7.00287763e-01 4.33127237e-01] [2.99712237e-01 8.56693814e-01 4.33127237e-01] [1.90027147e-01 2.23648243e-01 2.33539430e-01] [7.76351757e-01 9.66378904e-01 2.33539430e-01] [3.36210963e-02 8.09972853e-01 2.33539430e-01] [8.56693814e-01 5.56981576e-01 5.66872763e-01] [4.43018424e-01 2.99712237e-01 5.66872763e-01] [7.00287763e-01 1.43306186e-01 5.66872763e-01] [5.23360480e-01 8.90314910e-01 9.00206097e-01] [1.09685090e-01 6.33045570e-01 9.00206097e-01] [3.66954430e-01 4.76639520e-01 9.00206097e-01] [2.68247936e-01 8.09339047e-01 5.66745886e-01] [1.90660953e-01 4.58908889e-01 5.66745886e-01] [5.41091111e-01 7.31752064e-01 5.66745886e-01] [9.34914602e-01 1.42672380e-01 9.00079219e-01] [8.57327620e-01 7.92242222e-01 9.00079219e-01] [2.07757778e-01 6.50853976e-02 9.00079219e-01] [6.01581269e-01 4.76005714e-01 2.33412553e-01] [5.23994286e-01 1.25575555e-01 2.33412553e-01] [8.74424445e-01 3.98418731e-01 2.33412553e-01] [7.31752064e-01 1.90660953e-01 4.33254114e-01] [8.09339047e-01 5.41091111e-01 4.33254114e-01] [4.58908889e-01 2.68247936e-01 4.33254114e-01] [3.98418731e-01 5.23994286e-01 7.66587447e-01] [4.76005714e-01 8.74424445e-01 7.66587447e-01] [1.25575555e-01 6.01581269e-01 7.66587447e-01] [6.50853976e-02 8.57327620e-01 9.99207808e-02] [1.42672380e-01 2.07757778e-01 9.99207808e-02] [7.92242222e-01 9.34914602e-01 9.99207808e-02] [1.00000000e+00 2.02724975e-32 1.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 8.19287128e-01] [6.66666667e-01 3.33333333e-01 1.52620462e-01] [3.33333333e-01 6.66666667e-01 4.85953795e-01] [1.00000000e+00 0.00000000e+00 1.80712872e-01] [6.66666667e-01 3.33333333e-01 5.14046205e-01] [3.33333333e-01 6.66666667e-01 8.47379538e-01] [1.00000000e+00 0.00000000e+00 5.75648590e-01] [6.66666667e-01 3.33333333e-01 9.08981923e-01] [3.33333333e-01 6.66666667e-01 2.42315257e-01] [1.00000000e+00 0.00000000e+00 4.24351410e-01] [6.66666667e-01 3.33333333e-01 7.57684743e-01] [3.33333333e-01 6.66666667e-01 9.10180766e-02] [7.79279271e-01 7.33194826e-01 6.23902569e-01] [2.66805174e-01 4.60844458e-02 6.23902569e-01] [9.53915554e-01 2.20720729e-01 6.23902569e-01] [4.45945938e-01 6.65281590e-02 9.57235902e-01] [9.33471841e-01 3.79417779e-01 9.57235902e-01] [6.20582221e-01 5.54054062e-01 9.57235902e-01] [1.12612605e-01 3.99861492e-01 2.90569235e-01] [6.00138508e-01 7.12751112e-01 2.90569235e-01] [2.87248888e-01 8.87387395e-01 2.90569235e-01] [2.20720729e-01 2.66805174e-01 3.76097431e-01] [7.33194826e-01 9.53915554e-01 3.76097431e-01] [4.60844458e-02 7.79279271e-01 3.76097431e-01] [8.87387395e-01 6.00138508e-01 7.09430765e-01] [3.99861492e-01 2.87248888e-01 7.09430765e-01] [7.12751112e-01 1.12612605e-01 7.09430765e-01] [5.54054062e-01 9.33471841e-01 4.27640980e-02] [6.65281590e-02 6.20582221e-01 4.27640980e-02] [3.79417779e-01 4.45945938e-01 4.27640980e-02] [6.33953818e-01 5.61842863e-01 5.14725396e-01] [4.38157137e-01 7.21109550e-02 5.14725396e-01] [9.27889045e-01 3.66046182e-01 5.14725396e-01] [3.00620484e-01 8.95176196e-01 8.48058729e-01] [1.04823804e-01 4.05444288e-01 8.48058729e-01] [5.94555712e-01 6.99379516e-01 8.48058729e-01] [9.67287151e-01 2.28509529e-01 1.81392063e-01] [7.71490471e-01 7.38777622e-01 1.81392063e-01] [2.61222378e-01 3.27128489e-02 1.81392063e-01] [3.66046182e-01 4.38157137e-01 4.85274604e-01] [5.61842863e-01 9.27889045e-01 4.85274604e-01] [7.21109550e-02 6.33953818e-01 4.85274604e-01] [3.27128489e-02 7.71490471e-01 8.18607937e-01] [2.28509529e-01 2.61222378e-01 8.18607937e-01] [7.38777622e-01 9.67287151e-01 8.18607937e-01] [6.99379516e-01 1.04823804e-01 1.51941271e-01] [8.95176196e-01 5.94555712e-01 1.51941271e-01] [4.05444288e-01 3.00620484e-01 1.51941271e-01] [2.23445681e-01 8.24384604e-01 7.03991104e-01] [1.75615396e-01 3.99061077e-01 7.03991104e-01] [6.00938923e-01 7.76554319e-01 7.03991104e-01] [8.90112347e-01 1.57717937e-01 3.73244375e-02] [8.42282063e-01 7.32394410e-01 3.73244375e-02] [2.67605590e-01 1.09887653e-01 3.73244375e-02] [5.56779014e-01 4.91051271e-01 3.70657771e-01] [5.08948729e-01 6.57277433e-02 3.70657771e-01] [9.34272257e-01 4.43220986e-01 3.70657771e-01] [7.76554319e-01 1.75615396e-01 2.96008896e-01] [8.24384604e-01 6.00938923e-01 2.96008896e-01] [3.99061077e-01 2.23445681e-01 2.96008896e-01] [4.43220986e-01 5.08948729e-01 6.29342229e-01] [4.91051271e-01 9.34272257e-01 6.29342229e-01] [6.57277433e-02 5.56779014e-01 6.29342229e-01] [1.09887653e-01 8.42282063e-01 9.62675563e-01] [1.57717937e-01 2.67605590e-01 9.62675563e-01] [7.32394410e-01 8.90112347e-01 9.62675563e-01]] cellpar = Cell([[12.705774586559512, -3.633504781649081e-13, -1.854661061231151e-17], [-6.352887293279449, 11.003523566719394, -4.1493235785822355e-17], [8.518842872716791e-16, 7.834459524888265e-16, 21.879875258409758]]) forces = [[-8.83912511e-10 -2.66113121e-09 2.59156815e-09] [ 2.74656348e-09 5.65074914e-10 2.59156815e-09] [-1.86265097e-09 2.09605629e-09 2.59156815e-09] [-8.83912511e-10 -2.66113121e-09 2.59156815e-09] [ 2.74656348e-09 5.65074914e-10 2.59156815e-09] [-1.86265097e-09 2.09605629e-09 2.59156815e-09] [-8.83912511e-10 -2.66113121e-09 2.59156815e-09] [ 2.74656348e-09 5.65074914e-10 2.59156815e-09] [-1.86265097e-09 2.09605629e-09 2.59156815e-09] [ 8.83912511e-10 2.66113121e-09 -2.59156815e-09] [-2.74656348e-09 -5.65074914e-10 -2.59156815e-09] [ 1.86265097e-09 -2.09605629e-09 -2.59156815e-09] [ 8.83912511e-10 2.66113121e-09 -2.59156815e-09] [-2.74656348e-09 -5.65074914e-10 -2.59156815e-09] [ 1.86265097e-09 -2.09605629e-09 -2.59156815e-09] [ 8.83912511e-10 2.66113121e-09 -2.59156815e-09] [-2.74656348e-09 -5.65074914e-10 -2.59156815e-09] [ 1.86265097e-09 -2.09605629e-09 -2.59156815e-09] [-1.32627053e-09 -3.29787809e-09 -8.35803016e-10] [ 3.51918147e-09 5.00355079e-10 -8.35803016e-10] [-2.19291095e-09 2.79752302e-09 -8.35803016e-10] [-1.32627053e-09 -3.29787809e-09 -8.35803016e-10] [ 3.51918147e-09 5.00355079e-10 -8.35803016e-10] [-2.19291095e-09 2.79752302e-09 -8.35803016e-10] [-1.32627053e-09 -3.29787809e-09 -8.35803016e-10] [ 3.51918147e-09 5.00355079e-10 -8.35803016e-10] [-2.19291095e-09 2.79752302e-09 -8.35803016e-10] [ 1.32627053e-09 3.29787809e-09 8.35803016e-10] [-3.51918147e-09 -5.00355079e-10 8.35803016e-10] [ 2.19291095e-09 -2.79752302e-09 8.35803016e-10] [ 1.32627053e-09 3.29787809e-09 8.35803016e-10] [-3.51918147e-09 -5.00355079e-10 8.35803016e-10] [ 2.19291095e-09 -2.79752302e-09 8.35803016e-10] [ 1.32627053e-09 3.29787809e-09 8.35803016e-10] [-3.51918147e-09 -5.00355079e-10 8.35803016e-10] [ 2.19291095e-09 -2.79752302e-09 8.35803016e-10] [ 1.93833140e-09 3.03657161e-09 -3.28260782e-09] [-3.59891386e-09 1.60358431e-10 -3.28260782e-09] [ 1.66058245e-09 -3.19693004e-09 -3.28260782e-09] [ 1.93833140e-09 3.03657161e-09 -3.28260782e-09] [-3.59891386e-09 1.60358431e-10 -3.28260782e-09] [ 1.66058245e-09 -3.19693004e-09 -3.28260782e-09] [ 1.93833140e-09 3.03657161e-09 -3.28260782e-09] [-3.59891386e-09 1.60358431e-10 -3.28260782e-09] [ 1.66058245e-09 -3.19693004e-09 -3.28260782e-09] [-1.93833140e-09 -3.03657161e-09 3.28260782e-09] [ 3.59891386e-09 -1.60358431e-10 3.28260782e-09] [-1.66058245e-09 3.19693004e-09 3.28260782e-09] [-1.93833140e-09 -3.03657161e-09 3.28260782e-09] [ 3.59891386e-09 -1.60358431e-10 3.28260782e-09] [-1.66058245e-09 3.19693004e-09 3.28260782e-09] [-1.93833140e-09 -3.03657161e-09 3.28260782e-09] [ 3.59891386e-09 -1.60358431e-10 3.28260782e-09] [-1.66058245e-09 3.19693004e-09 3.28260782e-09] [ 5.11978986e-09 3.59248984e-10 3.71542403e-09] [-2.87101367e-09 4.25424358e-09 3.71542403e-09] [-2.24877618e-09 -4.61349257e-09 3.71542403e-09] [ 5.11978986e-09 3.59248984e-10 3.71542403e-09] [-2.87101367e-09 4.25424358e-09 3.71542403e-09] [-2.24877618e-09 -4.61349257e-09 3.71542403e-09] [ 5.11978986e-09 3.59248984e-10 3.71542403e-09] [-2.87101367e-09 4.25424358e-09 3.71542403e-09] [-2.24877618e-09 -4.61349257e-09 3.71542403e-09] [-5.11978986e-09 -3.59248984e-10 -3.71542403e-09] [ 2.87101367e-09 -4.25424358e-09 -3.71542403e-09] [ 2.24877618e-09 4.61349257e-09 -3.71542403e-09] [-5.11978986e-09 -3.59248984e-10 -3.71542403e-09] [ 2.87101367e-09 -4.25424358e-09 -3.71542403e-09] [ 2.24877618e-09 4.61349257e-09 -3.71542403e-09] [-5.11978986e-09 -3.59248984e-10 -3.71542403e-09] [ 2.87101367e-09 -4.25424358e-09 -3.71542403e-09] [ 2.24877618e-09 4.61349257e-09 -3.71542403e-09] [ 1.23259543e-09 4.83827992e-09 -1.58073529e-09] [-4.80637104e-09 -1.35168100e-09 -1.58073529e-09] [ 3.57377561e-09 -3.48659892e-09 -1.58073529e-09] [ 1.23259543e-09 4.83827992e-09 -1.58073529e-09] [-4.80637104e-09 -1.35168100e-09 -1.58073529e-09] [ 3.57377561e-09 -3.48659892e-09 -1.58073529e-09] [ 1.23259543e-09 4.83827992e-09 -1.58073529e-09] [-4.80637104e-09 -1.35168100e-09 -1.58073529e-09] [ 3.57377561e-09 -3.48659892e-09 -1.58073529e-09] [-1.23259543e-09 -4.83827992e-09 1.58073529e-09] [ 4.80637104e-09 1.35168100e-09 1.58073529e-09] [-3.57377561e-09 3.48659892e-09 1.58073529e-09] [-1.23259543e-09 -4.83827992e-09 1.58073529e-09] [ 4.80637104e-09 1.35168100e-09 1.58073529e-09] [-3.57377561e-09 3.48659892e-09 1.58073529e-09] [-1.23259543e-09 -4.83827992e-09 1.58073529e-09] [ 4.80637104e-09 1.35168100e-09 1.58073529e-09] [-3.57377561e-09 3.48659892e-09 1.58073529e-09] [-1.34778297e-44 -4.82236087e-31 -4.79449395e-31] [-2.78419134e-31 4.82236087e-31 2.39724697e-31] [-2.78419134e-31 -4.82236087e-31 -4.79449395e-31] [-7.88903825e-26 -7.25526395e-26 -2.02622792e-09] [-7.88905740e-26 -7.25524285e-26 -2.02622792e-09] [-7.88903825e-26 -7.25525190e-26 -2.02622792e-09] [ 7.88901737e-26 7.25525792e-26 2.02622792e-09] [ 7.88900345e-26 7.25526395e-26 2.02622792e-09] [ 7.88903825e-26 7.25525190e-26 2.02622792e-09] [-1.88386651e-25 -1.73252049e-25 -4.83853490e-09] [-1.88386512e-25 -1.73251808e-25 -4.83853490e-09] [-1.88386164e-25 -1.73251928e-25 -4.83853490e-09] [ 1.88385607e-25 1.73251808e-25 4.83853490e-09] [ 1.88386164e-25 1.73251928e-25 4.83853490e-09] [ 1.88386164e-25 1.73251928e-25 4.83853490e-09] [ 8.77568067e-09 4.35937579e-09 -1.60425102e-10] [-8.16317051e-09 5.42027450e-09 -1.60425102e-10] [-6.12510157e-10 -9.77965029e-09 -1.60425102e-10] [ 8.77568067e-09 4.35937579e-09 -1.60425102e-10] [-8.16317051e-09 5.42027450e-09 -1.60425102e-10] [-6.12510157e-10 -9.77965029e-09 -1.60425102e-10] [ 8.77568067e-09 4.35937579e-09 -1.60425102e-10] [-8.16317051e-09 5.42027450e-09 -1.60425102e-10] [-6.12510157e-10 -9.77965029e-09 -1.60425102e-10] [-8.77568067e-09 -4.35937579e-09 1.60425102e-10] [ 8.16317051e-09 -5.42027450e-09 1.60425102e-10] [ 6.12510157e-10 9.77965029e-09 1.60425102e-10] [-8.77568067e-09 -4.35937579e-09 1.60425102e-10] [ 8.16317051e-09 -5.42027450e-09 1.60425102e-10] [ 6.12510157e-10 9.77965029e-09 1.60425102e-10] [-8.77568067e-09 -4.35937579e-09 1.60425102e-10] [ 8.16317051e-09 -5.42027450e-09 1.60425102e-10] [ 6.12510157e-10 9.77965029e-09 1.60425102e-10] [-3.18260733e-09 -1.27846407e-10 2.29985189e-09] [ 1.70202190e-09 -2.69229560e-09 2.29985189e-09] [ 1.48058543e-09 2.82014200e-09 2.29985189e-09] [-3.18260733e-09 -1.27846407e-10 2.29985189e-09] [ 1.70202190e-09 -2.69229560e-09 2.29985189e-09] [ 1.48058543e-09 2.82014200e-09 2.29985189e-09] [-3.18260733e-09 -1.27846407e-10 2.29985189e-09] [ 1.70202190e-09 -2.69229560e-09 2.29985189e-09] [ 1.48058543e-09 2.82014200e-09 2.29985189e-09] [ 3.18260733e-09 1.27846407e-10 -2.29985189e-09] [-1.70202190e-09 2.69229560e-09 -2.29985189e-09] [-1.48058543e-09 -2.82014200e-09 -2.29985189e-09] [ 3.18260733e-09 1.27846407e-10 -2.29985189e-09] [-1.70202190e-09 2.69229560e-09 -2.29985189e-09] [-1.48058543e-09 -2.82014200e-09 -2.29985189e-09] [ 3.18260733e-09 1.27846407e-10 -2.29985189e-09] [-1.70202190e-09 2.69229560e-09 -2.29985189e-09] [-1.48058543e-09 -2.82014200e-09 -2.29985189e-09] [-7.44238892e-09 4.82009300e-09 -2.71927418e-09] [-4.53128527e-10 -8.85534437e-09 -2.71927418e-09] [ 7.89551744e-09 4.03525137e-09 -2.71927418e-09] [-7.44238892e-09 4.82009300e-09 -2.71927418e-09] [-4.53128527e-10 -8.85534437e-09 -2.71927418e-09] [ 7.89551744e-09 4.03525137e-09 -2.71927418e-09] [-7.44238892e-09 4.82009300e-09 -2.71927418e-09] [-4.53128527e-10 -8.85534437e-09 -2.71927418e-09] [ 7.89551744e-09 4.03525137e-09 -2.71927418e-09] [ 7.44238892e-09 -4.82009300e-09 2.71927418e-09] [ 4.53128527e-10 8.85534437e-09 2.71927418e-09] [-7.89551744e-09 -4.03525137e-09 2.71927418e-09] [ 7.44238892e-09 -4.82009300e-09 2.71927418e-09] [ 4.53128527e-10 8.85534437e-09 2.71927418e-09] [-7.89551744e-09 -4.03525137e-09 2.71927418e-09] [ 7.44238892e-09 -4.82009300e-09 2.71927418e-09] [ 4.53128527e-10 8.85534437e-09 2.71927418e-09] [-7.89551744e-09 -4.03525137e-09 2.71927418e-09]] stress = [ 9.45040306e-11 9.45040306e-11 -1.96089663e-12 -1.79724338e-27 -3.12957989e-27 6.44023882e-26] energy per atom = -2.6305220717916153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0