element(s): ['Mo', 'Se'] AFLOW prototype label: A15B19_hP68_176_h2i_efh2i Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6413', '2.0650224', '0.16173114', '0.5310351', '0.51206116', '0.34496871', '0.69292829', '0.65813701', '0.17017989', '0.14925321', '0.059922667', '0.18370945', '0.68684026', '0.63340868', '0.035513859', '0.32812074', '0.047684604', '0.0017709189', '0.37367209', '0.64412995'] model name: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.34496871 0.83290755 0.25 ] [0.14925321 0.97907332 0.05992267] [0.68684026 0.50313081 0.63340868] [0. 0. 0.16173114] [0.33333333 0.66666667 0.0310351 ] [0.65813701 0.96520872 0.25 ] [0.32812074 0.29260688 0.0476846 ] [0.37367209 0.37190117 0.64412995]] spacegroup = 176 cell = [[9.6413, 0, 0], [-4.82065, 8.3496107255069, 0], [0, 0, 19.9095]] ========================================= Step Time Energy fmax BFGS: 0 16:28:55 -331.662673 2.8453 BFGS: 1 16:28:55 -334.038961 1.8754 BFGS: 2 16:28:55 -335.771907 0.9427 BFGS: 3 16:28:56 -336.571921 0.5965 BFGS: 4 16:28:56 -336.884265 0.6355 BFGS: 5 16:28:56 -337.283039 0.6278 BFGS: 6 16:28:56 -337.811459 0.6629 BFGS: 7 16:28:56 -338.103012 0.6543 BFGS: 8 16:28:56 -338.289135 0.5987 BFGS: 9 16:28:56 -338.427636 0.4953 BFGS: 10 16:28:56 -338.524172 0.3507 BFGS: 11 16:28:56 -338.659249 0.2995 BFGS: 12 16:28:56 -338.704450 0.3081 BFGS: 13 16:28:56 -338.738096 0.2994 BFGS: 14 16:28:56 -338.780877 0.2981 BFGS: 15 16:28:57 -338.845125 0.3253 BFGS: 16 16:28:57 -338.896864 0.3116 BFGS: 17 16:28:57 -338.967741 0.2785 BFGS: 18 16:28:57 -339.042494 0.3528 BFGS: 19 16:28:57 -339.121593 0.4363 BFGS: 20 16:28:57 -339.202929 0.5210 BFGS: 21 16:28:57 -339.280933 0.6433 BFGS: 22 16:28:57 -339.326943 0.8683 BFGS: 23 16:28:57 -339.392570 0.9715 BFGS: 24 16:28:58 -339.444565 0.9649 BFGS: 25 16:28:58 -339.496720 1.0618 BFGS: 26 16:28:58 -339.513509 1.0600 BFGS: 27 16:28:58 -339.552405 1.1284 BFGS: 28 16:28:58 -339.580550 1.1324 BFGS: 29 16:28:58 -339.627461 1.1260 BFGS: 30 16:28:58 -339.670308 1.0508 BFGS: 31 16:28:58 -339.704646 0.9530 BFGS: 32 16:28:58 -339.728077 0.8757 BFGS: 33 16:28:58 -339.751253 0.8125 BFGS: 34 16:28:59 -339.773177 0.7519 BFGS: 35 16:28:59 -339.791420 0.7015 BFGS: 36 16:28:59 -339.803428 0.6813 BFGS: 37 16:28:59 -339.811649 0.6854 BFGS: 38 16:28:59 -339.818684 0.6928 BFGS: 39 16:28:59 -339.825962 0.6928 BFGS: 40 16:28:59 -339.834012 0.6816 BFGS: 41 16:28:59 -339.843611 0.6589 BFGS: 42 16:28:59 -339.854091 0.6251 BFGS: 43 16:28:59 -339.864724 0.5854 BFGS: 44 16:28:59 -339.876105 0.5459 BFGS: 45 16:28:59 -339.889625 0.5124 BFGS: 46 16:28:59 -339.903621 0.4859 BFGS: 47 16:29:00 -339.916508 0.4685 BFGS: 48 16:29:00 -339.927717 0.4662 BFGS: 49 16:29:00 -339.940335 0.4892 BFGS: 50 16:29:00 -339.950476 0.5222 BFGS: 51 16:29:00 -339.956096 0.5216 BFGS: 52 16:29:00 -339.968399 0.4736 BFGS: 53 16:29:00 -339.980414 0.4208 BFGS: 54 16:29:00 -339.996841 0.3766 BFGS: 55 16:29:00 -340.015728 0.3551 BFGS: 56 16:29:00 -340.033779 0.3479 BFGS: 57 16:29:00 -340.053814 0.3447 BFGS: 58 16:29:00 -340.073069 0.3313 BFGS: 59 16:29:00 -340.092193 0.3131 BFGS: 60 16:29:01 -340.109934 0.2900 BFGS: 61 16:29:01 -340.126693 0.2997 BFGS: 62 16:29:01 -340.141884 0.3161 BFGS: 63 16:29:01 -340.156153 0.3337 BFGS: 64 16:29:01 -340.168866 0.3489 BFGS: 65 16:29:01 -340.180354 0.3649 BFGS: 66 16:29:01 -340.190876 0.3806 BFGS: 67 16:29:01 -340.200447 0.3955 BFGS: 68 16:29:01 -340.209711 0.4106 BFGS: 69 16:29:02 -340.218536 0.4231 BFGS: 70 16:29:02 -340.227809 0.4346 BFGS: 71 16:29:02 -340.237462 0.4405 BFGS: 72 16:29:02 -340.245740 0.4384 BFGS: 73 16:29:02 -340.251075 0.4272 BFGS: 74 16:29:02 -340.254701 0.4187 BFGS: 75 16:29:02 -340.256802 0.4188 BFGS: 76 16:29:02 -340.259074 0.4289 BFGS: 77 16:29:02 -340.261126 0.4466 BFGS: 78 16:29:02 -340.262792 0.4641 BFGS: 79 16:29:02 -340.264105 0.4780 BFGS: 80 16:29:02 -340.265374 0.4861 BFGS: 81 16:29:03 -340.266496 0.4906 BFGS: 82 16:29:03 -340.267271 0.4873 BFGS: 83 16:29:03 -340.267775 0.4845 BFGS: 84 16:29:03 -340.268210 0.4786 BFGS: 85 16:29:03 -340.268647 0.4753 BFGS: 86 16:29:03 -340.269040 0.4706 BFGS: 87 16:29:03 -340.269290 0.4699 BFGS: 88 16:29:03 -340.269428 0.4688 BFGS: 89 16:29:03 -340.269510 0.4694 BFGS: 90 16:29:04 -340.269562 0.4696 BFGS: 91 16:29:04 -340.269593 0.4705 BFGS: 92 16:29:04 -340.269613 0.4713 BFGS: 93 16:29:04 -340.269625 0.4725 BFGS: 94 16:29:04 -340.269634 0.4737 BFGS: 95 16:29:04 -340.269640 0.4749 BFGS: 96 16:29:04 -340.269643 0.4757 BFGS: 97 16:29:04 -340.269645 0.4760 BFGS: 98 16:29:04 -340.269646 0.4761 BFGS: 99 16:29:04 -340.269646 0.4761 BFGS: 100 16:29:05 -340.269647 0.4761 BFGS: 101 16:29:05 -340.269647 0.4761 BFGS: 102 16:29:05 -340.269647 0.4761 BFGS: 103 16:29:05 -340.269647 0.4760 BFGS: 104 16:29:05 -340.269647 0.4760 BFGS: 105 16:29:05 -340.269647 0.4759 BFGS: 106 16:29:05 -340.269648 0.4757 BFGS: 107 16:29:05 -340.269651 0.4755 BFGS: 108 16:29:05 -340.269658 0.4751 BFGS: 109 16:29:05 -340.269676 0.4745 BFGS: 110 16:29:05 -340.269723 0.4736 BFGS: 111 16:29:06 -340.269846 0.4722 BFGS: 112 16:29:06 -340.270169 0.4698 BFGS: 113 16:29:06 -340.271011 0.4658 BFGS: 114 16:29:06 -340.273205 0.4592 BFGS: 115 16:29:06 -340.278875 0.4479 BFGS: 116 16:29:06 -340.293229 0.4283 BFGS: 117 16:29:06 -340.321189 0.4286 BFGS: 118 16:29:06 -340.354478 0.4524 BFGS: 119 16:29:06 -340.390390 0.4574 BFGS: 120 16:29:06 -340.427759 0.4468 BFGS: 121 16:29:06 -340.465342 0.4241 BFGS: 122 16:29:06 -340.502691 0.3969 BFGS: 123 16:29:06 -340.537053 0.3632 BFGS: 124 16:29:06 -340.568221 0.3252 BFGS: 125 16:29:06 -340.595592 0.2840 BFGS: 126 16:29:07 -340.618911 0.2409 BFGS: 127 16:29:07 -340.638029 0.1968 BFGS: 128 16:29:07 -340.652958 0.1523 BFGS: 129 16:29:07 -340.663824 0.1082 BFGS: 130 16:29:07 -340.670791 0.0653 BFGS: 131 16:29:07 -340.674105 0.0261 BFGS: 132 16:29:07 -340.674525 0.0292 BFGS: 133 16:29:07 -340.674559 0.0280 BFGS: 134 16:29:07 -340.674621 0.0221 BFGS: 135 16:29:07 -340.674630 0.0204 BFGS: 136 16:29:07 -340.674635 0.0193 BFGS: 137 16:29:07 -340.674637 0.0192 BFGS: 138 16:29:07 -340.674638 0.0195 BFGS: 139 16:29:08 -340.674638 0.0196 BFGS: 140 16:29:08 -340.674638 0.0199 BFGS: 141 16:29:08 -340.674638 0.0199 BFGS: 142 16:29:08 -340.674638 0.0199 BFGS: 143 16:29:08 -340.674638 0.0199 BFGS: 144 16:29:08 -340.674638 0.0199 BFGS: 145 16:29:08 -340.674638 0.0199 BFGS: 146 16:29:08 -340.674638 0.0199 BFGS: 147 16:29:08 -340.674638 0.0199 BFGS: 148 16:29:09 -340.674638 0.0198 BFGS: 149 16:29:09 -340.674638 0.0198 BFGS: 150 16:29:09 -340.674638 0.0197 BFGS: 151 16:29:09 -340.674639 0.0196 BFGS: 152 16:29:09 -340.674639 0.0194 BFGS: 153 16:29:09 -340.674641 0.0190 BFGS: 154 16:29:09 -340.674645 0.0184 BFGS: 155 16:29:10 -340.674656 0.0173 BFGS: 156 16:29:10 -340.674684 0.0155 BFGS: 157 16:29:10 -340.674749 0.0140 BFGS: 158 16:29:10 -340.674877 0.0144 BFGS: 159 16:29:10 -340.675053 0.0117 BFGS: 160 16:29:10 -340.675179 0.0057 BFGS: 161 16:29:10 -340.675213 0.0019 BFGS: 162 16:29:10 -340.675216 0.0002 BFGS: 163 16:29:10 -340.675217 0.0000 BFGS: 164 16:29:10 -340.675217 0.0000 BFGS: 165 16:29:10 -340.675217 0.0000 BFGS: 166 16:29:11 -340.675217 0.0000 BFGS: 167 16:29:11 -340.675217 0.0000 BFGS: 168 16:29:11 -340.675217 0.0000 Minimization converged after 168 steps. Maximum force component: 5.401989569359699e-09 eV/Angstrom Maximum stress component: 8.312690076260169e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.40345233 0.88962278 0.25 ] [0.11037722 0.51382955 0.25 ] [0.48617045 0.59654767 0.25 ] [0.59654767 0.11037722 0.75 ] [0.88962278 0.48617045 0.75 ] [0.51382955 0.40345233 0.75 ] [0.15327135 0.97828798 0.06307384] [0.02171202 0.17498337 0.06307384] [0.82501663 0.84672865 0.06307384] [0.84672865 0.02171202 0.56307384] [0.97828798 0.82501663 0.56307384] [0.17498337 0.15327135 0.56307384] [0.84672865 0.02171202 0.93692616] [0.97828798 0.82501663 0.93692616] [0.17498337 0.15327135 0.93692616] [0.15327135 0.97828798 0.43692616] [0.02171202 0.17498337 0.43692616] [0.82501663 0.84672865 0.43692616] [0.69630634 0.5281511 0.63315909] [0.4718489 0.16815524 0.63315909] [0.83184476 0.30369366 0.63315909] [0.30369366 0.4718489 0.13315909] [0.5281511 0.83184476 0.13315909] [0.16815524 0.69630634 0.13315909] [0.30369366 0.4718489 0.36684091] [0.5281511 0.83184476 0.36684091] [0.16815524 0.69630634 0.36684091] [0.69630634 0.5281511 0.86684091] [0.4718489 0.16815524 0.86684091] [0.83184476 0.30369366 0.86684091] [1. 1. 0.17322822] [1. 1. 0.67322822] [1. 1. 0.82677178] [1. 1. 0.32677178] [0.33333333 0.66666667 0.03728905] [0.66666667 0.33333333 0.53728905] [0.66666667 0.33333333 0.96271095] [0.33333333 0.66666667 0.46271095] [0.67964495 0.89612029 0.25 ] [0.10387971 0.78352466 0.25 ] [0.21647534 0.32035505 0.25 ] [0.32035505 0.10387971 0.75 ] [0.89612029 0.21647534 0.75 ] [0.78352466 0.67964495 0.75 ] [0.34167128 0.30537159 0.03918151] [0.69462841 0.03629969 0.03918151] [0.96370031 0.65832872 0.03918151] [0.65832872 0.69462841 0.53918151] [0.30537159 0.96370031 0.53918151] [0.03629969 0.34167128 0.53918151] [0.65832872 0.69462841 0.96081849] [0.30537159 0.96370031 0.96081849] [0.03629969 0.34167128 0.96081849] [0.34167128 0.30537159 0.46081849] [0.69462841 0.03629969 0.46081849] [0.96370031 0.65832872 0.46081849] [0.38739174 0.38370727 0.63114745] [0.61629273 0.00368447 0.63114745] [0.99631553 0.61260826 0.63114745] [0.61260826 0.61629273 0.13114745] [0.38370727 0.99631553 0.13114745] [0.00368447 0.38739174 0.13114745] [0.61260826 0.61629273 0.36885255] [0.38370727 0.99631553 0.36885255] [0.00368447 0.38739174 0.36885255] [0.38739174 0.38370727 0.86885255] [0.61629273 0.00368447 0.86885255] [0.99631553 0.61260826 0.86885255]] cellpar = Cell([[9.534733090817573, -0.0143277772339683, 2.4253246062759725e-36], [-4.754958326344402, 8.264484963569116, -4.520686102506299e-36], [4.165885603824617e-35, -6.288062019474679e-38, 19.968046149689705]]) forces = [[-1.27187868e-09 1.33719838e-10 -6.56333790e-31] [ 5.20134562e-10 -1.16833916e-09 3.28166895e-31] [ 7.51744115e-10 1.03461933e-09 1.96900137e-30] [ 1.27187868e-09 -1.33719838e-10 3.76379420e-46] [-5.20134562e-10 1.16833916e-09 -6.00493958e-46] [-7.51744115e-10 -1.03461933e-09 2.24114538e-46] [ 3.84481917e-09 -5.44929183e-10 4.81465909e-09] [-1.45048707e-09 3.60217567e-09 4.81465909e-09] [-2.39433210e-09 -3.05724648e-09 4.81465909e-09] [-3.84481917e-09 5.44929183e-10 4.81465909e-09] [ 1.45048707e-09 -3.60217567e-09 4.81465909e-09] [ 2.39433210e-09 3.05724648e-09 4.81465909e-09] [-3.84481917e-09 5.44929183e-10 -4.81465909e-09] [ 1.45048707e-09 -3.60217567e-09 -4.81465909e-09] [ 2.39433210e-09 3.05724648e-09 -4.81465909e-09] [ 3.84481917e-09 -5.44929183e-10 -4.81465909e-09] [-1.45048707e-09 3.60217567e-09 -4.81465909e-09] [-2.39433210e-09 -3.05724648e-09 -4.81465909e-09] [ 1.57535509e-09 -3.88130676e-10 -1.14166298e-09] [-4.51546518e-10 1.55836286e-09 -1.14166298e-09] [-1.12380857e-09 -1.17023219e-09 -1.14166298e-09] [-1.57535509e-09 3.88130676e-10 -1.14166298e-09] [ 4.51546518e-10 -1.55836286e-09 -1.14166298e-09] [ 1.12380857e-09 1.17023219e-09 -1.14166298e-09] [-1.57535509e-09 3.88130676e-10 1.14166298e-09] [ 4.51546518e-10 -1.55836286e-09 1.14166298e-09] [ 1.12380857e-09 1.17023219e-09 1.14166298e-09] [ 1.57535509e-09 -3.88130676e-10 1.14166298e-09] [-4.51546518e-10 1.55836286e-09 1.14166298e-09] [-1.12380857e-09 -1.17023219e-09 1.14166298e-09] [-6.84869367e-45 1.03375404e-47 -3.28273611e-09] [-6.84869367e-45 1.03375404e-47 -3.28273611e-09] [ 6.84869367e-45 -1.03375404e-47 3.28273611e-09] [ 6.84869367e-45 -1.03375404e-47 3.28273611e-09] [ 7.83089878e-31 -2.72588931e-31 1.89198585e-09] [-7.29632258e-31 1.09641333e-33 1.89198585e-09] [-7.83089878e-31 2.72588931e-31 -1.89198585e-09] [ 3.13399091e-31 -4.70942638e-34 -1.89198585e-09] [ 2.54995604e-09 -4.76546246e-09 -3.93800274e-30] [ 2.85203353e-09 4.59105794e-09 -6.56333790e-30] [-5.40198957e-09 1.74404520e-10 -2.62533516e-30] [-2.54995604e-09 4.76546246e-09 5.25067032e-30] [-2.85203353e-09 -4.59105794e-09 5.25067032e-30] [ 5.40198957e-09 -1.74404520e-10 2.62533516e-30] [-1.64476389e-09 -1.36030633e-09 -3.70569366e-10] [ 2.00044178e-09 -7.44254152e-10 -3.70569366e-10] [-3.55677888e-10 2.10456048e-09 -3.70569366e-10] [ 1.64476389e-09 1.36030633e-09 -3.70569366e-10] [-2.00044178e-09 7.44254152e-10 -3.70569366e-10] [ 3.55677888e-10 -2.10456048e-09 -3.70569366e-10] [ 1.64476389e-09 1.36030633e-09 3.70569366e-10] [-2.00044178e-09 7.44254152e-10 3.70569366e-10] [ 3.55677888e-10 -2.10456048e-09 3.70569366e-10] [-1.64476389e-09 -1.36030633e-09 3.70569366e-10] [ 2.00044178e-09 -7.44254152e-10 3.70569366e-10] [-3.55677888e-10 2.10456048e-09 3.70569366e-10] [-6.05678163e-10 -4.13790357e-09 3.37127905e-10] [ 3.88636869e-09 1.54441911e-09 3.37127905e-10] [-3.28069052e-09 2.59348446e-09 3.37127905e-10] [ 6.05678163e-10 4.13790357e-09 3.37127905e-10] [-3.88636869e-09 -1.54441911e-09 3.37127905e-10] [ 3.28069052e-09 -2.59348446e-09 3.37127905e-10] [ 6.05678163e-10 4.13790357e-09 -3.37127905e-10] [-3.88636869e-09 -1.54441911e-09 -3.37127905e-10] [ 3.28069052e-09 -2.59348446e-09 -3.37127905e-10] [-6.05678163e-10 -4.13790357e-09 -3.37127905e-10] [ 3.88636869e-09 1.54441911e-09 -3.37127905e-10] [-3.28069052e-09 2.59348446e-09 -3.37127905e-10]] stress = [ 8.31269008e-11 8.31269008e-11 8.03664200e-11 3.18750423e-33 1.38592146e-33 -3.25151336e-26] energy per atom = -5.009929654634506 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0