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_002 ==== 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 20:41:26 -132.313517 2.312981 BFGS: 1 20:41:26 -132.544923 2.311865 BFGS: 2 20:41:27 -132.894941 2.310095 BFGS: 3 20:41:27 -133.244764 2.308228 BFGS: 4 20:41:27 -133.594378 2.306262 BFGS: 5 20:41:27 -133.943765 2.304196 BFGS: 6 20:41:28 -134.292911 2.302029 BFGS: 7 20:41:28 -134.641799 2.299758 BFGS: 8 20:41:28 -134.990413 2.297384 BFGS: 9 20:41:28 -135.338735 2.294904 BFGS: 10 20:41:29 -135.686748 2.292318 BFGS: 11 20:41:29 -136.034435 2.289623 BFGS: 12 20:41:29 -136.381778 2.286818 BFGS: 13 20:41:29 -136.728758 2.283903 BFGS: 14 20:41:30 -137.075358 2.280876 BFGS: 15 20:41:30 -137.421557 2.277735 BFGS: 16 20:41:30 -137.767337 2.274478 BFGS: 17 20:41:30 -138.112678 2.271105 BFGS: 18 20:41:31 -138.457561 2.267615 BFGS: 19 20:41:31 -138.801964 2.264005 BFGS: 20 20:41:31 -139.145868 2.260274 BFGS: 21 20:41:31 -139.489251 2.256421 BFGS: 22 20:41:32 -139.832092 2.252445 BFGS: 23 20:41:32 -140.174369 2.248344 BFGS: 24 20:41:32 -140.516061 2.244116 BFGS: 25 20:41:32 -140.857145 2.239760 BFGS: 26 20:41:33 -141.197598 2.235276 BFGS: 27 20:41:33 -141.537398 2.230660 BFGS: 28 20:41:33 -141.876521 2.225913 BFGS: 29 20:41:33 -142.214944 2.221032 BFGS: 30 20:41:34 -142.552642 2.216016 BFGS: 31 20:41:34 -142.889593 2.210864 BFGS: 32 20:41:34 -143.225770 2.205574 BFGS: 33 20:41:34 -143.561150 2.200145 BFGS: 34 20:41:35 -143.895708 2.194576 BFGS: 35 20:41:35 -144.229418 2.188865 BFGS: 36 20:41:35 -144.562256 2.183010 BFGS: 37 20:41:35 -144.894194 2.177012 BFGS: 38 20:41:36 -145.225209 2.170867 BFGS: 39 20:41:36 -145.555273 2.164575 BFGS: 40 20:41:36 -145.884360 2.158135 BFGS: 41 20:41:36 -146.212445 2.151545 BFGS: 42 20:41:37 -146.539500 2.144803 BFGS: 43 20:41:37 -146.865498 2.137910 BFGS: 44 20:41:37 -147.190414 2.130862 BFGS: 45 20:41:37 -147.514220 2.123659 BFGS: 46 20:41:38 -147.836890 2.116301 BFGS: 47 20:41:38 -148.158395 2.108784 BFGS: 48 20:41:38 -148.478709 2.101109 BFGS: 49 20:41:38 -148.797805 2.093274 BFGS: 50 20:41:39 -149.115656 2.085277 BFGS: 51 20:41:39 -149.432233 2.077118 BFGS: 52 20:41:39 -149.747510 2.068795 BFGS: 53 20:41:39 -150.061459 2.060307 BFGS: 54 20:41:40 -150.374053 2.051653 BFGS: 55 20:41:40 -150.685264 2.042832 BFGS: 56 20:41:40 -150.995065 2.033841 BFGS: 57 20:41:40 -151.303427 2.024681 BFGS: 58 20:41:40 -151.610323 2.015350 BFGS: 59 20:41:41 -151.915726 2.005847 BFGS: 60 20:41:41 -152.219608 1.996170 BFGS: 61 20:41:41 -152.521941 1.986318 BFGS: 62 20:41:41 -152.822698 1.976290 BFGS: 63 20:41:42 -153.121851 1.966085 BFGS: 64 20:41:42 -153.419373 1.955702 BFGS: 65 20:41:42 -153.715235 1.945139 BFGS: 66 20:41:43 -154.009411 1.934395 BFGS: 67 20:41:43 -154.301873 1.923469 BFGS: 68 20:41:43 -154.592594 1.912360 BFGS: 69 20:41:43 -154.881545 1.901066 BFGS: 70 20:41:44 -155.168753 1.891829 BFGS: 71 20:41:44 -155.454234 1.882949 BFGS: 72 20:41:44 -155.737998 1.873614 BFGS: 73 20:41:44 -156.020051 1.863574 BFGS: 74 20:41:45 -156.300357 1.852653 BFGS: 75 20:41:45 -156.578843 1.840794 BFGS: 76 20:41:45 -156.855415 1.828061 BFGS: 77 20:41:45 -157.129979 1.814603 BFGS: 78 20:41:46 -157.402458 1.800598 BFGS: 79 20:41:46 -157.672793 1.786210 BFGS: 80 20:41:46 -157.940944 1.771566 BFGS: 81 20:41:46 -158.206884 1.756756 BFGS: 82 20:41:47 -158.470593 1.741835 BFGS: 83 20:41:47 -158.732055 1.726832 BFGS: 84 20:41:47 -158.991255 1.711761 BFGS: 85 20:41:47 -159.248179 1.696623 BFGS: 86 20:41:48 -159.502810 1.681412 BFGS: 87 20:41:48 -159.755132 1.666119 BFGS: 88 20:41:48 -160.005129 1.650729 BFGS: 89 20:41:48 -160.252781 1.635229 BFGS: 90 20:41:49 -160.498069 1.619601 BFGS: 91 20:41:49 -160.740973 1.603829 BFGS: 92 20:41:49 -160.981471 1.587897 BFGS: 93 20:41:49 -161.219539 1.571788 BFGS: 94 20:41:50 -161.455152 1.555487 BFGS: 95 20:41:50 -161.688283 1.538979 BFGS: 96 20:41:50 -161.918904 1.522251 BFGS: 97 20:41:50 -162.146985 1.505294 BFGS: 98 20:41:51 -162.372507 1.488386 BFGS: 99 20:41:51 -162.595496 1.471248 BFGS: 100 20:41:51 -162.815887 1.453557 BFGS: 101 20:41:51 -163.033598 1.435388 BFGS: 102 20:41:51 -163.248564 1.416857 BFGS: 103 20:41:52 -163.460739 1.398063 BFGS: 104 20:41:52 -163.670090 1.379071 BFGS: 105 20:41:52 -163.876594 1.359913 BFGS: 106 20:41:52 -164.080229 1.340595 BFGS: 107 20:41:53 -164.280973 1.321109 BFGS: 108 20:41:53 -164.478801 1.301433 BFGS: 109 20:41:53 -164.673682 1.281541 BFGS: 110 20:41:53 -164.865582 1.261408 BFGS: 111 20:41:53 -165.054461 1.241013 BFGS: 112 20:41:54 -165.240277 1.220341 BFGS: 113 20:41:54 -165.422985 1.199380 BFGS: 114 20:41:54 -165.602539 1.178126 BFGS: 115 20:41:54 -165.778891 1.156573 BFGS: 116 20:41:54 -165.951996 1.134723 BFGS: 117 20:41:55 -166.121807 1.112575 BFGS: 118 20:41:55 -166.288277 1.090131 BFGS: 119 20:41:55 -166.451362 1.067392 BFGS: 120 20:41:55 -166.611017 1.044358 BFGS: 121 20:41:55 -166.767196 1.021029 BFGS: 122 20:41:56 -166.919855 0.997403 BFGS: 123 20:41:56 -167.068948 0.973479 BFGS: 124 20:41:56 -167.214431 0.949252 BFGS: 125 20:41:56 -167.356256 0.924721 BFGS: 126 20:41:57 -167.494376 0.899881 BFGS: 127 20:41:57 -167.628746 0.874730 BFGS: 128 20:41:57 -167.759315 0.849265 BFGS: 129 20:41:57 -167.886037 0.823483 BFGS: 130 20:41:57 -168.008862 0.797381 BFGS: 131 20:41:58 -168.127741 0.770955 BFGS: 132 20:41:58 -168.242624 0.744203 BFGS: 133 20:41:58 -168.353460 0.717120 BFGS: 134 20:41:58 -168.460199 0.689705 BFGS: 135 20:41:58 -168.562789 0.661953 BFGS: 136 20:41:59 -168.661177 0.633862 BFGS: 137 20:41:59 -168.755312 0.605428 BFGS: 138 20:41:59 -168.845140 0.576648 BFGS: 139 20:41:59 -168.930608 0.547518 BFGS: 140 20:41:59 -169.011661 0.518035 BFGS: 141 20:42:00 -169.088246 0.488197 BFGS: 142 20:42:00 -169.160306 0.457998 BFGS: 143 20:42:00 -169.227786 0.427436 BFGS: 144 20:42:00 -169.290631 0.396508 BFGS: 145 20:42:00 -169.348783 0.365209 BFGS: 146 20:42:01 -169.402186 0.333536 BFGS: 147 20:42:01 -169.450783 0.301486 BFGS: 148 20:42:01 -169.494515 0.269055 BFGS: 149 20:42:01 -169.533324 0.236238 BFGS: 150 20:42:02 -169.567154 0.203033 BFGS: 151 20:42:02 -169.595945 0.169435 BFGS: 152 20:42:02 -169.619642 0.135440 BFGS: 153 20:42:02 -169.638188 0.101044 BFGS: 154 20:42:02 -169.651533 0.066243 BFGS: 155 20:42:03 -169.659642 0.031031 BFGS: 156 20:42:03 -169.662540 0.023875 BFGS: 157 20:42:03 -169.662784 0.022993 BFGS: 158 20:42:03 -169.666370 0.009725 BFGS: 159 20:42:04 -169.666690 0.008214 BFGS: 160 20:42:04 -169.666754 0.007344 BFGS: 161 20:42:04 -169.666782 0.006169 BFGS: 162 20:42:04 -169.666841 0.002982 BFGS: 163 20:42:04 -169.666867 0.002469 BFGS: 164 20:42:05 -169.666875 0.002579 BFGS: 165 20:42:05 -169.666878 0.002520 BFGS: 166 20:42:05 -169.666882 0.002256 BFGS: 167 20:42:05 -169.666887 0.001718 BFGS: 168 20:42:05 -169.666891 0.001091 BFGS: 169 20:42:06 -169.666892 0.000931 BFGS: 170 20:42:06 -169.666893 0.000729 BFGS: 171 20:42:06 -169.666893 0.000395 BFGS: 172 20:42:06 -169.666894 0.000228 BFGS: 173 20:42:06 -169.666894 0.000121 BFGS: 174 20:42:07 -169.666894 0.000117 BFGS: 175 20:42:07 -169.666894 0.000107 BFGS: 176 20:42:07 -169.666894 0.000076 BFGS: 177 20:42:07 -169.666894 0.000043 BFGS: 178 20:42:08 -169.666894 0.000015 BFGS: 179 20:42:08 -169.666894 0.000003 BFGS: 180 20:42:08 -169.666894 0.000000 BFGS: 181 20:42:08 -169.666894 0.000000 BFGS: 182 20:42:08 -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