element(s): ['Mn'] AFLOW prototype label: A_cI58_217_ac2g Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3576', '0.17674192', '0.86113268', '0.45245414', '0.092385884', '0.7173459'] model name: MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.17674192 0.17674192 0.17674192] [0.36113268 0.36113268 0.95245414] [0.09238588 0.09238588 0.7173459 ]] spacegroup = 217 cell = [[10.3576, 0, 0], [0, 10.3576, 0], [0, 0, 10.3576]] ========================================= Step Time Energy fmax BFGS: 0 16:28:52 -132.313517 2.312981 BFGS: 1 16:28:52 -132.544923 2.311865 BFGS: 2 16:28:52 -132.894941 2.310095 BFGS: 3 16:28:52 -133.244764 2.308228 BFGS: 4 16:28:52 -133.594378 2.306262 BFGS: 5 16:28:52 -133.943765 2.304196 BFGS: 6 16:28:52 -134.292911 2.302029 BFGS: 7 16:28:52 -134.641799 2.299758 BFGS: 8 16:28:53 -134.990413 2.297384 BFGS: 9 16:28:53 -135.338735 2.294904 BFGS: 10 16:28:53 -135.686748 2.292318 BFGS: 11 16:28:53 -136.034435 2.289623 BFGS: 12 16:28:53 -136.381778 2.286818 BFGS: 13 16:28:53 -136.728758 2.283903 BFGS: 14 16:28:53 -137.075358 2.280876 BFGS: 15 16:28:53 -137.421557 2.277735 BFGS: 16 16:28:53 -137.767337 2.274478 BFGS: 17 16:28:53 -138.112678 2.271105 BFGS: 18 16:28:53 -138.457561 2.267615 BFGS: 19 16:28:53 -138.801964 2.264005 BFGS: 20 16:28:53 -139.145868 2.260274 BFGS: 21 16:28:53 -139.489251 2.256421 BFGS: 22 16:28:53 -139.832092 2.252445 BFGS: 23 16:28:53 -140.174369 2.248344 BFGS: 24 16:28:53 -140.516061 2.244116 BFGS: 25 16:28:53 -140.857145 2.239760 BFGS: 26 16:28:53 -141.197598 2.235276 BFGS: 27 16:28:53 -141.537398 2.230660 BFGS: 28 16:28:53 -141.876521 2.225913 BFGS: 29 16:28:53 -142.214944 2.221032 BFGS: 30 16:28:54 -142.552642 2.216016 BFGS: 31 16:28:54 -142.889593 2.210864 BFGS: 32 16:28:54 -143.225770 2.205574 BFGS: 33 16:28:54 -143.561150 2.200145 BFGS: 34 16:28:54 -143.895708 2.194576 BFGS: 35 16:28:54 -144.229418 2.188865 BFGS: 36 16:28:54 -144.562256 2.183010 BFGS: 37 16:28:54 -144.894194 2.177012 BFGS: 38 16:28:54 -145.225209 2.170867 BFGS: 39 16:28:54 -145.555273 2.164575 BFGS: 40 16:28:54 -145.884360 2.158135 BFGS: 41 16:28:54 -146.212445 2.151545 BFGS: 42 16:28:54 -146.539500 2.144803 BFGS: 43 16:28:54 -146.865498 2.137910 BFGS: 44 16:28:55 -147.190414 2.130862 BFGS: 45 16:28:55 -147.514220 2.123659 BFGS: 46 16:28:55 -147.836890 2.116301 BFGS: 47 16:28:55 -148.158395 2.108784 BFGS: 48 16:28:55 -148.478709 2.101109 BFGS: 49 16:28:55 -148.797805 2.093274 BFGS: 50 16:28:55 -149.115656 2.085277 BFGS: 51 16:28:55 -149.432233 2.077118 BFGS: 52 16:28:55 -149.747510 2.068795 BFGS: 53 16:28:55 -150.061459 2.060307 BFGS: 54 16:28:55 -150.374053 2.051653 BFGS: 55 16:28:55 -150.685264 2.042832 BFGS: 56 16:28:55 -150.995065 2.033841 BFGS: 57 16:28:56 -151.303427 2.024681 BFGS: 58 16:28:56 -151.610323 2.015350 BFGS: 59 16:28:56 -151.915726 2.005847 BFGS: 60 16:28:56 -152.219608 1.996170 BFGS: 61 16:28:56 -152.521941 1.986318 BFGS: 62 16:28:56 -152.822698 1.976290 BFGS: 63 16:28:56 -153.121851 1.966085 BFGS: 64 16:28:56 -153.419373 1.955702 BFGS: 65 16:28:56 -153.715235 1.945139 BFGS: 66 16:28:56 -154.009411 1.934395 BFGS: 67 16:28:56 -154.301873 1.923469 BFGS: 68 16:28:57 -154.592594 1.912360 BFGS: 69 16:28:57 -154.881545 1.901066 BFGS: 70 16:28:57 -155.168753 1.891829 BFGS: 71 16:28:57 -155.454234 1.882949 BFGS: 72 16:28:57 -155.737998 1.873614 BFGS: 73 16:28:57 -156.020051 1.863574 BFGS: 74 16:28:57 -156.300357 1.852653 BFGS: 75 16:28:57 -156.578843 1.840794 BFGS: 76 16:28:57 -156.855415 1.828061 BFGS: 77 16:28:57 -157.129979 1.814603 BFGS: 78 16:28:57 -157.402458 1.800598 BFGS: 79 16:28:57 -157.672793 1.786210 BFGS: 80 16:28:57 -157.940944 1.771566 BFGS: 81 16:28:57 -158.206884 1.756756 BFGS: 82 16:28:57 -158.470593 1.741835 BFGS: 83 16:28:57 -158.732055 1.726832 BFGS: 84 16:28:57 -158.991255 1.711761 BFGS: 85 16:28:57 -159.248179 1.696623 BFGS: 86 16:28:57 -159.502810 1.681412 BFGS: 87 16:28:57 -159.755132 1.666119 BFGS: 88 16:28:57 -160.005129 1.650729 BFGS: 89 16:28:57 -160.252781 1.635229 BFGS: 90 16:28:57 -160.498069 1.619601 BFGS: 91 16:28:58 -160.740973 1.603829 BFGS: 92 16:28:58 -160.981471 1.587897 BFGS: 93 16:28:58 -161.219539 1.571788 BFGS: 94 16:28:58 -161.455152 1.555487 BFGS: 95 16:28:58 -161.688283 1.538979 BFGS: 96 16:28:58 -161.918904 1.522251 BFGS: 97 16:28:58 -162.146985 1.505294 BFGS: 98 16:28:58 -162.372507 1.488386 BFGS: 99 16:28:58 -162.595496 1.471248 BFGS: 100 16:28:58 -162.815887 1.453557 BFGS: 101 16:28:58 -163.033598 1.435388 BFGS: 102 16:28:58 -163.248564 1.416857 BFGS: 103 16:28:58 -163.460739 1.398063 BFGS: 104 16:28:58 -163.670090 1.379071 BFGS: 105 16:28:58 -163.876594 1.359913 BFGS: 106 16:28:58 -164.080229 1.340595 BFGS: 107 16:28:58 -164.280973 1.321109 BFGS: 108 16:28:58 -164.478801 1.301433 BFGS: 109 16:28:58 -164.673682 1.281541 BFGS: 110 16:28:58 -164.865582 1.261408 BFGS: 111 16:28:58 -165.054461 1.241013 BFGS: 112 16:28:58 -165.240277 1.220341 BFGS: 113 16:28:58 -165.422985 1.199380 BFGS: 114 16:28:58 -165.602539 1.178126 BFGS: 115 16:28:58 -165.778891 1.156573 BFGS: 116 16:28:58 -165.951996 1.134723 BFGS: 117 16:28:58 -166.121807 1.112575 BFGS: 118 16:28:59 -166.288277 1.090131 BFGS: 119 16:28:59 -166.451362 1.067392 BFGS: 120 16:28:59 -166.611017 1.044358 BFGS: 121 16:28:59 -166.767196 1.021029 BFGS: 122 16:28:59 -166.919855 0.997403 BFGS: 123 16:28:59 -167.068948 0.973479 BFGS: 124 16:28:59 -167.214431 0.949252 BFGS: 125 16:28:59 -167.356256 0.924721 BFGS: 126 16:28:59 -167.494376 0.899881 BFGS: 127 16:28:59 -167.628746 0.874730 BFGS: 128 16:28:59 -167.759315 0.849265 BFGS: 129 16:28:59 -167.886037 0.823483 BFGS: 130 16:28:59 -168.008862 0.797381 BFGS: 131 16:28:59 -168.127741 0.770955 BFGS: 132 16:28:59 -168.242624 0.744203 BFGS: 133 16:28:59 -168.353460 0.717120 BFGS: 134 16:28:59 -168.460199 0.689705 BFGS: 135 16:28:59 -168.562789 0.661953 BFGS: 136 16:28:59 -168.661177 0.633862 BFGS: 137 16:28:59 -168.755312 0.605428 BFGS: 138 16:28:59 -168.845140 0.576648 BFGS: 139 16:28:59 -168.930608 0.547518 BFGS: 140 16:29:00 -169.011661 0.518035 BFGS: 141 16:29:00 -169.088246 0.488197 BFGS: 142 16:29:00 -169.160306 0.457998 BFGS: 143 16:29:00 -169.227786 0.427436 BFGS: 144 16:29:00 -169.290631 0.396508 BFGS: 145 16:29:00 -169.348783 0.365209 BFGS: 146 16:29:00 -169.402186 0.333536 BFGS: 147 16:29:00 -169.450783 0.301486 BFGS: 148 16:29:00 -169.494515 0.269055 BFGS: 149 16:29:00 -169.533324 0.236238 BFGS: 150 16:29:00 -169.567154 0.203033 BFGS: 151 16:29:00 -169.595945 0.169435 BFGS: 152 16:29:01 -169.619642 0.135440 BFGS: 153 16:29:01 -169.638188 0.101044 BFGS: 154 16:29:01 -169.651533 0.066243 BFGS: 155 16:29:01 -169.659642 0.031031 BFGS: 156 16:29:01 -169.662540 0.023875 BFGS: 157 16:29:01 -169.662784 0.022993 BFGS: 158 16:29:01 -169.666370 0.009725 BFGS: 159 16:29:01 -169.666690 0.008214 BFGS: 160 16:29:01 -169.666754 0.007344 BFGS: 161 16:29:01 -169.666782 0.006169 BFGS: 162 16:29:02 -169.666841 0.002982 BFGS: 163 16:29:02 -169.666867 0.002469 BFGS: 164 16:29:02 -169.666875 0.002579 BFGS: 165 16:29:02 -169.666878 0.002520 BFGS: 166 16:29:02 -169.666882 0.002256 BFGS: 167 16:29:02 -169.666887 0.001718 BFGS: 168 16:29:02 -169.666891 0.001091 BFGS: 169 16:29:02 -169.666892 0.000931 BFGS: 170 16:29:02 -169.666893 0.000729 BFGS: 171 16:29:02 -169.666893 0.000395 BFGS: 172 16:29:02 -169.666894 0.000228 BFGS: 173 16:29:02 -169.666894 0.000121 BFGS: 174 16:29:02 -169.666894 0.000117 BFGS: 175 16:29:02 -169.666894 0.000107 BFGS: 176 16:29:02 -169.666894 0.000076 BFGS: 177 16:29:02 -169.666894 0.000043 BFGS: 178 16:29:02 -169.666894 0.000015 BFGS: 179 16:29:02 -169.666894 0.000003 BFGS: 180 16:29:03 -169.666894 0.000000 BFGS: 181 16:29:03 -169.666894 0.000000 BFGS: 182 16:29:03 -169.666894 0.000000 Minimization converged after 182 steps. Maximum force component: 6.645671653047132e-10 eV/Angstrom Maximum stress component: 5.2588915734463156e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[3.59615536e-33 3.59506923e-33 3.59506923e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.81420448e-01 1.81420448e-01 1.81420448e-01] [8.18579552e-01 8.18579552e-01 1.81420448e-01] [8.18579552e-01 1.81420448e-01 8.18579552e-01] [1.81420448e-01 8.18579552e-01 8.18579552e-01] [6.81420448e-01 6.81420448e-01 6.81420448e-01] [3.18579552e-01 3.18579552e-01 6.81420448e-01] [3.18579552e-01 6.81420448e-01 3.18579552e-01] [6.81420448e-01 3.18579552e-01 3.18579552e-01] [3.55504248e-01 3.55504248e-01 9.64882519e-01] [6.44495752e-01 6.44495752e-01 9.64882519e-01] [6.44495752e-01 3.55504248e-01 3.51174809e-02] [3.55504248e-01 6.44495752e-01 3.51174809e-02] [9.64882519e-01 3.55504248e-01 3.55504248e-01] [9.64882519e-01 6.44495752e-01 6.44495752e-01] [3.51174809e-02 6.44495752e-01 3.55504248e-01] [3.51174809e-02 3.55504248e-01 6.44495752e-01] [3.55504248e-01 9.64882519e-01 3.55504248e-01] [6.44495752e-01 9.64882519e-01 6.44495752e-01] [3.55504248e-01 3.51174809e-02 6.44495752e-01] [6.44495752e-01 3.51174809e-02 3.55504248e-01] [8.55504248e-01 8.55504248e-01 4.64882519e-01] [1.44495752e-01 1.44495752e-01 4.64882519e-01] [1.44495752e-01 8.55504248e-01 5.35117481e-01] [8.55504248e-01 1.44495752e-01 5.35117481e-01] [4.64882519e-01 8.55504248e-01 8.55504248e-01] [4.64882519e-01 1.44495752e-01 1.44495752e-01] [5.35117481e-01 1.44495752e-01 8.55504248e-01] [5.35117481e-01 8.55504248e-01 1.44495752e-01] [8.55504248e-01 4.64882519e-01 8.55504248e-01] [1.44495752e-01 4.64882519e-01 1.44495752e-01] [8.55504248e-01 5.35117481e-01 1.44495752e-01] [1.44495752e-01 5.35117481e-01 8.55504248e-01] [8.92347467e-02 8.92347467e-02 7.20252727e-01] [9.10765253e-01 9.10765253e-01 7.20252727e-01] [9.10765253e-01 8.92347467e-02 2.79747273e-01] [8.92347467e-02 9.10765253e-01 2.79747273e-01] [7.20252727e-01 8.92347467e-02 8.92347467e-02] [7.20252727e-01 9.10765253e-01 9.10765253e-01] [2.79747273e-01 9.10765253e-01 8.92347467e-02] [2.79747273e-01 8.92347467e-02 9.10765253e-01] [8.92347467e-02 7.20252727e-01 8.92347467e-02] [9.10765253e-01 7.20252727e-01 9.10765253e-01] [8.92347467e-02 2.79747273e-01 9.10765253e-01] [9.10765253e-01 2.79747273e-01 8.92347467e-02] [5.89234747e-01 5.89234747e-01 2.20252727e-01] [4.10765253e-01 4.10765253e-01 2.20252727e-01] [4.10765253e-01 5.89234747e-01 7.79747273e-01] [5.89234747e-01 4.10765253e-01 7.79747273e-01] [2.20252727e-01 5.89234747e-01 5.89234747e-01] [2.20252727e-01 4.10765253e-01 4.10765253e-01] [7.79747273e-01 4.10765253e-01 5.89234747e-01] [7.79747273e-01 5.89234747e-01 4.10765253e-01] [5.89234747e-01 2.20252727e-01 5.89234747e-01] [4.10765253e-01 2.20252727e-01 4.10765253e-01] [5.89234747e-01 7.79747273e-01 4.10765253e-01] [4.10765253e-01 7.79747273e-01 5.89234747e-01]] cellpar = Cell([[8.968903678324265, 4.2897619408637045e-32, 7.586415559544834e-34], [-1.413238786682699e-31, 8.968903678324265, -7.128951627954328e-18], [1.368255889349511e-32, -7.128951627954326e-18, 8.968903678324265]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.36502608e-10 3.36502608e-10 3.36502608e-10] [-3.36502608e-10 -3.36502608e-10 3.36502608e-10] [-3.36502608e-10 3.36502608e-10 -3.36502608e-10] [ 3.36502608e-10 -3.36502608e-10 -3.36502608e-10] [ 3.36502608e-10 3.36502608e-10 3.36502608e-10] [-3.36502608e-10 -3.36502608e-10 3.36502608e-10] [-3.36502608e-10 3.36502608e-10 -3.36502608e-10] [ 3.36502608e-10 -3.36502608e-10 -3.36502608e-10] [-3.31086973e-10 -3.31086973e-10 -6.64567165e-10] [ 3.31086973e-10 3.31086973e-10 -6.64567165e-10] [ 3.31086973e-10 -3.31086973e-10 6.64567165e-10] [-3.31086973e-10 3.31086973e-10 6.64567165e-10] [-6.64567165e-10 -3.31086973e-10 -3.31086973e-10] [-6.64567165e-10 3.31086973e-10 3.31086973e-10] [ 6.64567165e-10 3.31086973e-10 -3.31086973e-10] [ 6.64567165e-10 -3.31086973e-10 3.31086973e-10] [-3.31086973e-10 -6.64567165e-10 -3.31086973e-10] [ 3.31086973e-10 -6.64567165e-10 3.31086973e-10] [-3.31086973e-10 6.64567165e-10 3.31086973e-10] [ 3.31086973e-10 6.64567165e-10 -3.31086973e-10] [-3.31086973e-10 -3.31086973e-10 -6.64567165e-10] [ 3.31086973e-10 3.31086973e-10 -6.64567165e-10] [ 3.31086973e-10 -3.31086973e-10 6.64567165e-10] [-3.31086973e-10 3.31086973e-10 6.64567165e-10] [-6.64567165e-10 -3.31086973e-10 -3.31086973e-10] [-6.64567165e-10 3.31086973e-10 3.31086973e-10] [ 6.64567165e-10 3.31086973e-10 -3.31086973e-10] [ 6.64567165e-10 -3.31086973e-10 3.31086973e-10] [-3.31086973e-10 -6.64567165e-10 -3.31086973e-10] [ 3.31086973e-10 -6.64567165e-10 3.31086973e-10] [-3.31086973e-10 6.64567165e-10 3.31086973e-10] [ 3.31086973e-10 6.64567165e-10 -3.31086973e-10] [-1.23217276e-10 -1.23217276e-10 6.42876100e-11] [ 1.23217276e-10 1.23217276e-10 6.42876100e-11] [ 1.23217276e-10 -1.23217276e-10 -6.42876100e-11] [-1.23217276e-10 1.23217276e-10 -6.42876100e-11] [ 6.42876100e-11 -1.23217276e-10 -1.23217276e-10] [ 6.42876100e-11 1.23217276e-10 1.23217276e-10] [-6.42876100e-11 1.23217276e-10 -1.23217276e-10] [-6.42876100e-11 -1.23217276e-10 1.23217276e-10] [-1.23217276e-10 6.42876100e-11 -1.23217276e-10] [ 1.23217276e-10 6.42876100e-11 1.23217276e-10] [-1.23217276e-10 -6.42876100e-11 1.23217276e-10] [ 1.23217276e-10 -6.42876100e-11 -1.23217276e-10] [-1.23217276e-10 -1.23217276e-10 6.42876100e-11] [ 1.23217276e-10 1.23217276e-10 6.42876100e-11] [ 1.23217276e-10 -1.23217276e-10 -6.42876100e-11] [-1.23217276e-10 1.23217276e-10 -6.42876100e-11] [ 6.42876100e-11 -1.23217276e-10 -1.23217276e-10] [ 6.42876100e-11 1.23217276e-10 1.23217276e-10] [-6.42876100e-11 1.23217276e-10 -1.23217276e-10] [-6.42876100e-11 -1.23217276e-10 1.23217276e-10] [-1.23217276e-10 6.42876100e-11 -1.23217276e-10] [ 1.23217276e-10 6.42876100e-11 1.23217276e-10] [-1.23217276e-10 -6.42876100e-11 1.23217276e-10] [ 1.23217276e-10 -6.42876100e-11 -1.23217276e-10]] stress = [ 5.25889157e-11 5.25889157e-11 5.25889157e-11 -3.80445293e-28 -4.08611393e-34 -4.94992076e-51] energy per atom = -2.9252912721192703 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0