element(s): ['N'] AFLOW prototype label: A_oP2_51_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3041', '0.4598787', '0.18035076', '0.73032605'] model name: Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.25 0. 0.73032605]] spacegroup = 51 cell = [[7.3041, 0, 0], [0, 3.359, 0], [0, 0, 1.3173]] ========================================= Step Time Energy fmax BFGS: 0 18:19:13 25.852259 71.124764 BFGS: 1 18:19:13 22.406632 66.606532 BFGS: 2 18:19:14 19.043230 64.800050 BFGS: 3 18:19:14 15.669521 63.840313 BFGS: 4 18:19:14 12.353840 68.523793 BFGS: 5 18:19:14 8.878753 63.441553 BFGS: 6 18:19:14 5.728741 61.916154 BFGS: 7 18:19:14 2.707458 58.993824 BFGS: 8 18:19:14 -0.004508 52.326073 BFGS: 9 18:19:14 -2.473651 46.913351 BFGS: 10 18:19:14 -4.642249 40.232071 BFGS: 11 18:19:14 -6.460874 32.660045 BFGS: 12 18:19:15 -7.905058 24.989020 BFGS: 13 18:19:15 -8.982377 17.712741 BFGS: 14 18:19:15 -9.699725 10.549320 BFGS: 15 18:19:15 -10.104120 4.850663 BFGS: 16 18:19:15 -10.236898 0.418226 BFGS: 17 18:19:15 -10.240812 0.269737 BFGS: 18 18:19:15 -10.242540 0.361304 BFGS: 19 18:19:15 -10.245807 0.494895 BFGS: 20 18:19:15 -10.247584 0.341908 BFGS: 21 18:19:15 -10.248324 0.116747 BFGS: 22 18:19:16 -10.248716 0.116165 BFGS: 23 18:19:16 -10.249637 0.218320 BFGS: 24 18:19:16 -10.251820 0.540534 BFGS: 25 18:19:16 -10.254634 0.805897 BFGS: 26 18:19:16 -10.274251 1.101122 BFGS: 27 18:19:16 -10.306474 1.735627 BFGS: 28 18:19:16 -10.353843 2.811434 BFGS: 29 18:19:16 -10.371986 4.241949 BFGS: 30 18:19:16 -10.386981 3.707545 BFGS: 31 18:19:16 -10.416866 2.824426 BFGS: 32 18:19:16 -10.440818 2.002244 BFGS: 33 18:19:17 -10.459555 1.396463 BFGS: 34 18:19:17 -10.528645 2.107100 BFGS: 35 18:19:17 -10.729424 3.603263 BFGS: 36 18:19:17 -11.016841 5.151677 BFGS: 37 18:19:17 -11.280071 3.381374 BFGS: 38 18:19:17 -11.505514 3.185863 BFGS: 39 18:19:17 -11.703954 3.640790 BFGS: 40 18:19:17 -12.007317 3.841282 BFGS: 41 18:19:17 -12.016587 7.057914 BFGS: 42 18:19:17 -12.132439 1.530336 BFGS: 43 18:19:17 -12.160342 1.695732 BFGS: 44 18:19:18 -12.192963 1.012401 BFGS: 45 18:19:18 -12.194705 0.598219 BFGS: 46 18:19:18 -12.197942 0.556957 BFGS: 47 18:19:18 -12.201112 0.462188 BFGS: 48 18:19:18 -12.201632 0.564778 BFGS: 49 18:19:18 -12.201554 0.388672 BFGS: 50 18:19:18 -12.201723 0.384280 BFGS: 51 18:19:18 -12.201943 0.364626 BFGS: 52 18:19:18 -12.198569 0.541311 BFGS: 53 18:19:18 -12.201093 0.551472 BFGS: 54 18:19:19 -12.170226 1.044563 BFGS: 55 18:19:19 -12.199332 0.499508 BFGS: 56 18:19:19 -12.198493 0.545085 BFGS: 57 18:19:19 -12.202102 0.356472 BFGS: 58 18:19:19 -12.201400 0.551505 BFGS: 59 18:19:19 -12.202219 0.551278 BFGS: 60 18:19:19 -12.169662 0.953740 BFGS: 61 18:19:19 -12.198825 0.499412 BFGS: 62 18:19:20 -12.198773 0.546603 BFGS: 63 18:19:20 -12.202080 0.354503 BFGS: 64 18:19:20 -12.201982 0.552511 BFGS: 65 18:19:20 -12.202370 0.327341 BFGS: 66 18:19:20 -12.202502 0.314948 BFGS: 67 18:19:20 -12.199105 0.540769 BFGS: 68 18:19:20 -12.201674 0.548763 BFGS: 69 18:19:20 -12.173748 1.009809 BFGS: 70 18:19:20 -12.199941 0.457186 BFGS: 71 18:19:20 -12.199275 0.543253 BFGS: 72 18:19:21 -12.202456 0.321617 BFGS: 73 18:19:21 -12.202037 0.549224 BFGS: 74 18:19:21 -12.202689 0.297775 BFGS: 75 18:19:21 -12.202598 0.549288 BFGS: 76 18:19:21 -12.202746 0.289760 BFGS: 77 18:19:21 -12.202745 0.543227 BFGS: 78 18:19:21 -12.202758 0.284956 BFGS: 79 18:19:21 -12.202761 0.541537 BFGS: 80 18:19:21 -12.202761 0.281808 BFGS: 81 18:19:21 -12.202762 0.280558 BFGS: 82 18:19:21 -12.202761 0.539679 BFGS: 83 18:19:21 -12.202763 0.277845 BFGS: 84 18:19:22 -12.202763 0.540205 BFGS: 85 18:19:22 -12.202764 0.277677 BFGS: 86 18:19:22 -12.202764 0.277750 BFGS: 87 18:19:22 -12.202792 0.552958 BFGS: 88 18:19:22 -12.202826 0.549839 BFGS: 89 18:19:22 -12.202884 0.544269 BFGS: 90 18:19:22 -12.202928 0.542574 BFGS: 91 18:19:22 -12.203017 0.540014 BFGS: 92 18:19:22 -12.203062 0.538426 BFGS: 93 18:19:22 -12.203074 0.539325 BFGS: 94 18:19:22 -12.203076 0.540410 BFGS: 95 18:19:23 -12.203077 0.541386 BFGS: 96 18:19:23 -12.203081 0.543142 BFGS: 97 18:19:23 -12.203092 0.545913 BFGS: 98 18:19:23 -12.203119 0.550262 BFGS: 99 18:19:23 -12.203190 0.555150 BFGS: 100 18:19:23 -12.203284 0.276932 BFGS: 101 18:19:23 -12.203464 0.556423 BFGS: 102 18:19:23 -12.203701 0.551177 BFGS: 103 18:19:23 -12.204204 0.033784 BFGS: 104 18:19:23 -12.204221 0.018433 BFGS: 105 18:19:23 -12.204222 0.017479 BFGS: 106 18:19:23 -12.204223 0.016895 BFGS: 107 18:19:24 -12.204225 0.013434 BFGS: 108 18:19:24 -12.204154 0.526941 BFGS: 109 18:19:24 -12.204226 0.013610 BFGS: 110 18:19:24 -12.204227 0.013674 BFGS: 111 18:19:24 -12.204227 0.013645 BFGS: 112 18:19:24 -12.204228 0.013437 BFGS: 113 18:19:24 -12.204219 0.522419 BFGS: 114 18:19:24 -12.204228 0.013303 BFGS: 115 18:19:24 -12.204228 0.013204 BFGS: 116 18:19:24 -12.204228 0.012408 BFGS: 117 18:19:24 -12.204228 0.011936 BFGS: 118 18:19:25 -12.204184 0.525425 BFGS: 119 18:19:25 -12.204229 0.011992 BFGS: 120 18:19:25 -12.204229 0.012013 BFGS: 121 18:19:25 -12.204229 0.012010 BFGS: 122 18:19:25 -12.204229 0.011909 BFGS: 123 18:19:25 -12.204200 0.523437 BFGS: 124 18:19:25 -12.204229 0.011825 BFGS: 125 18:19:25 -12.204229 0.011763 BFGS: 126 18:19:25 -12.204229 0.011360 BFGS: 127 18:19:25 -12.204229 0.011158 BFGS: 128 18:19:25 -12.204195 0.524711 BFGS: 129 18:19:25 -12.204230 0.011194 BFGS: 130 18:19:26 -12.204230 0.011211 BFGS: 131 18:19:26 -12.204230 0.011246 BFGS: 132 18:19:26 -12.204230 0.011205 BFGS: 133 18:19:26 -12.204201 0.523541 BFGS: 134 18:19:26 -12.204230 0.011154 BFGS: 135 18:19:26 -12.204230 0.522673 BFGS: 136 18:19:26 -12.204230 0.011095 BFGS: 137 18:19:26 -12.204230 0.011081 BFGS: 138 18:19:26 -12.204230 0.011075 BFGS: 139 18:19:26 -12.204230 0.011066 BFGS: 140 18:19:26 -12.204230 0.011050 BFGS: 141 18:19:27 -12.204230 0.522815 BFGS: 142 18:19:27 -12.204230 0.011056 BFGS: 143 18:19:27 -12.204230 0.011061 BFGS: 144 18:19:27 -12.204230 0.011077 BFGS: 145 18:19:27 -12.204230 0.011079 BFGS: 146 18:19:27 -12.204230 0.522712 BFGS: 147 18:19:27 -12.204230 0.011076 BFGS: 148 18:19:27 -12.204230 0.011074 BFGS: 149 18:19:27 -12.204230 0.011058 BFGS: 150 18:19:27 -12.204230 0.011052 BFGS: 151 18:19:27 -12.204230 0.522806 BFGS: 152 18:19:27 -12.204230 0.011057 BFGS: 153 18:19:28 -12.204230 0.011060 BFGS: 154 18:19:28 -12.204230 0.011073 BFGS: 155 18:19:28 -12.204230 0.522734 BFGS: 156 18:19:28 -12.204230 0.011070 BFGS: 157 18:19:28 -12.204230 0.011068 BFGS: 158 18:19:28 -12.204230 0.011066 BFGS: 159 18:19:28 -12.204230 0.522748 BFGS: 160 18:19:28 -12.204230 0.011066 BFGS: 161 18:19:28 -12.204230 0.011066 BFGS: 162 18:19:28 -12.204230 0.011067 BFGS: 163 18:19:28 -12.204230 0.011067 BFGS: 164 18:19:29 -12.204230 0.011067 BFGS: 165 18:19:29 -12.204230 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9832 18:36:59 -12.204230 0.011067 BFGS: 9833 18:37:00 -12.204230 0.011067 BFGS: 9834 18:37:00 -12.204230 0.011067 BFGS: 9835 18:37:00 -12.204230 0.011067 BFGS: 9836 18:37:00 -12.204230 0.011067 BFGS: 9837 18:37:00 -12.204230 0.011067 BFGS: 9838 18:37:00 -12.204230 0.011067 BFGS: 9839 18:37:00 -12.204230 0.011067 BFGS: 9840 18:37:00 -12.204230 0.522746 BFGS: 9841 18:37:00 -12.204230 0.011067 BFGS: 9842 18:37:00 -12.204230 0.011067 BFGS: 9843 18:37:00 -12.204230 0.011067 BFGS: 9844 18:37:00 -12.204230 0.011067 BFGS: 9845 18:37:01 -12.204230 0.011067 BFGS: 9846 18:37:01 -12.204230 0.011067 BFGS: 9847 18:37:01 -12.204230 0.011067 BFGS: 9848 18:37:01 -12.204230 0.011067 BFGS: 9849 18:37:01 -12.204230 0.011067 BFGS: 9850 18:37:01 -12.204230 0.011067 BFGS: 9851 18:37:01 -12.204230 0.011067 BFGS: 9852 18:37:01 -12.204230 0.011067 BFGS: 9853 18:37:01 -12.204230 0.011067 BFGS: 9854 18:37:01 -12.204230 0.011067 BFGS: 9855 18:37:01 -12.204230 0.011067 BFGS: 9856 18:37:02 -12.204230 0.011067 BFGS: 9857 18:37:02 -12.204230 0.011067 BFGS: 9858 18:37:02 -12.204230 0.011067 BFGS: 9859 18:37:02 -12.204230 0.011067 BFGS: 9860 18:37:02 -12.204230 0.011067 BFGS: 9861 18:37:02 -12.204230 0.011067 BFGS: 9862 18:37:02 -12.204230 0.011067 BFGS: 9863 18:37:02 -12.204230 0.011067 BFGS: 9864 18:37:02 -12.204230 0.011067 BFGS: 9865 18:37:02 -12.204230 0.011067 BFGS: 9866 18:37:02 -12.204230 0.011067 BFGS: 9867 18:37:02 -12.204230 0.011067 BFGS: 9868 18:37:03 -12.204230 0.011067 BFGS: 9869 18:37:03 -12.204230 0.011067 BFGS: 9870 18:37:03 -12.204230 0.011067 BFGS: 9871 18:37:03 -12.204230 0.011067 BFGS: 9872 18:37:03 -12.204230 0.011067 BFGS: 9873 18:37:03 -12.204230 0.011067 BFGS: 9874 18:37:03 -12.204230 0.011067 BFGS: 9875 18:37:03 -12.204230 0.011067 BFGS: 9876 18:37:03 -12.204230 0.011067 BFGS: 9877 18:37:03 -12.204230 0.011067 BFGS: 9878 18:37:04 -12.204230 0.011067 BFGS: 9879 18:37:04 -12.204230 0.011067 BFGS: 9880 18:37:04 -12.204230 0.011067 BFGS: 9881 18:37:04 -12.204230 0.011067 BFGS: 9882 18:37:04 -12.204230 0.011067 BFGS: 9883 18:37:04 -12.204230 0.011067 BFGS: 9884 18:37:04 -12.204230 0.011067 BFGS: 9885 18:37:04 -12.204230 0.011067 BFGS: 9886 18:37:04 -12.204230 0.011067 BFGS: 9887 18:37:04 -12.204230 0.011067 BFGS: 9888 18:37:04 -12.204230 0.522746 BFGS: 9889 18:37:04 -12.204230 0.011067 BFGS: 9890 18:37:05 -12.204230 0.011067 BFGS: 9891 18:37:05 -12.204230 0.011067 BFGS: 9892 18:37:05 -12.204230 0.011067 BFGS: 9893 18:37:05 -12.204230 0.011067 BFGS: 9894 18:37:05 -12.204230 0.011067 BFGS: 9895 18:37:05 -12.204230 0.011067 BFGS: 9896 18:37:05 -12.204230 0.011067 BFGS: 9897 18:37:05 -12.204230 0.011067 BFGS: 9898 18:37:05 -12.204230 0.011067 BFGS: 9899 18:37:05 -12.204230 0.011067 BFGS: 9900 18:37:05 -12.204230 0.011067 BFGS: 9901 18:37:06 -12.204230 0.011067 BFGS: 9902 18:37:06 -12.204230 0.011067 BFGS: 9903 18:37:06 -12.204230 0.011067 BFGS: 9904 18:37:06 -12.204230 0.011067 BFGS: 9905 18:37:06 -12.204230 0.011067 BFGS: 9906 18:37:06 -12.204230 0.011067 BFGS: 9907 18:37:06 -12.204230 0.011067 BFGS: 9908 18:37:06 -12.204230 0.011067 BFGS: 9909 18:37:06 -12.204230 0.011067 BFGS: 9910 18:37:06 -12.204230 0.011067 BFGS: 9911 18:37:06 -12.204230 0.011067 BFGS: 9912 18:37:07 -12.204230 0.011067 BFGS: 9913 18:37:07 -12.204230 0.011067 BFGS: 9914 18:37:07 -12.204230 0.011067 BFGS: 9915 18:37:07 -12.204230 0.011067 BFGS: 9916 18:37:07 -12.204230 0.011067 BFGS: 9917 18:37:07 -12.204230 0.011067 BFGS: 9918 18:37:07 -12.204230 0.011067 BFGS: 9919 18:37:07 -12.204230 0.011067 BFGS: 9920 18:37:07 -12.204230 0.011067 BFGS: 9921 18:37:08 -12.204230 0.011067 BFGS: 9922 18:37:08 -12.204230 0.011067 BFGS: 9923 18:37:08 -12.204230 0.011067 BFGS: 9924 18:37:08 -12.204230 0.011067 BFGS: 9925 18:37:08 -12.204230 0.011067 BFGS: 9926 18:37:08 -12.204230 0.011067 BFGS: 9927 18:37:08 -12.204230 0.011067 BFGS: 9928 18:37:08 -12.204230 0.011067 BFGS: 9929 18:37:08 -12.204230 0.011067 BFGS: 9930 18:37:09 -12.204230 0.011067 BFGS: 9931 18:37:09 -12.204230 0.011067 BFGS: 9932 18:37:09 -12.204230 0.011067 BFGS: 9933 18:37:09 -12.204230 0.011067 BFGS: 9934 18:37:09 -12.204230 0.011067 BFGS: 9935 18:37:09 -12.204230 0.011067 BFGS: 9936 18:37:09 -12.204230 0.522746 BFGS: 9937 18:37:09 -12.204230 0.011067 BFGS: 9938 18:37:09 -12.204230 0.011067 BFGS: 9939 18:37:09 -12.204230 0.011067 BFGS: 9940 18:37:09 -12.204230 0.011067 BFGS: 9941 18:37:10 -12.204230 0.011067 BFGS: 9942 18:37:10 -12.204230 0.011067 BFGS: 9943 18:37:10 -12.204230 0.011067 BFGS: 9944 18:37:10 -12.204230 0.011067 BFGS: 9945 18:37:10 -12.204230 0.011067 BFGS: 9946 18:37:10 -12.204230 0.011067 BFGS: 9947 18:37:10 -12.204230 0.011067 BFGS: 9948 18:37:10 -12.204230 0.011067 BFGS: 9949 18:37:10 -12.204230 0.011067 BFGS: 9950 18:37:10 -12.204230 0.011067 BFGS: 9951 18:37:10 -12.204230 0.011067 BFGS: 9952 18:37:11 -12.204230 0.011067 BFGS: 9953 18:37:11 -12.204230 0.011067 BFGS: 9954 18:37:11 -12.204230 0.011067 BFGS: 9955 18:37:11 -12.204230 0.011067 BFGS: 9956 18:37:11 -12.204230 0.011067 BFGS: 9957 18:37:11 -12.204230 0.011067 BFGS: 9958 18:37:11 -12.204230 0.011067 BFGS: 9959 18:37:11 -12.204230 0.011067 BFGS: 9960 18:37:11 -12.204230 0.011067 BFGS: 9961 18:37:11 -12.204230 0.011067 BFGS: 9962 18:37:12 -12.204230 0.011067 BFGS: 9963 18:37:12 -12.204230 0.011067 BFGS: 9964 18:37:12 -12.204230 0.011067 BFGS: 9965 18:37:12 -12.204230 0.011067 BFGS: 9966 18:37:12 -12.204230 0.011067 BFGS: 9967 18:37:12 -12.204230 0.011067 BFGS: 9968 18:37:12 -12.204230 0.011067 BFGS: 9969 18:37:12 -12.204230 0.011067 BFGS: 9970 18:37:12 -12.204230 0.011067 BFGS: 9971 18:37:12 -12.204230 0.011067 BFGS: 9972 18:37:12 -12.204230 0.011067 BFGS: 9973 18:37:12 -12.204230 0.011067 BFGS: 9974 18:37:13 -12.204230 0.011067 BFGS: 9975 18:37:13 -12.204230 0.011067 BFGS: 9976 18:37:13 -12.204230 0.011067 BFGS: 9977 18:37:13 -12.204230 0.011067 BFGS: 9978 18:37:13 -12.204230 0.011067 BFGS: 9979 18:37:13 -12.204230 0.011067 BFGS: 9980 18:37:13 -12.204230 0.011067 BFGS: 9981 18:37:13 -12.204230 0.011067 BFGS: 9982 18:37:13 -12.204230 0.011067 BFGS: 9983 18:37:14 -12.204230 0.011067 BFGS: 9984 18:37:14 -12.204230 0.522746 BFGS: 9985 18:37:14 -12.204230 0.011067 BFGS: 9986 18:37:14 -12.204230 0.011067 BFGS: 9987 18:37:14 -12.204230 0.011067 BFGS: 9988 18:37:14 -12.204230 0.011067 BFGS: 9989 18:37:14 -12.204230 0.011067 BFGS: 9990 18:37:14 -12.204230 0.011067 BFGS: 9991 18:37:14 -12.204230 0.011067 BFGS: 9992 18:37:14 -12.204230 0.011067 BFGS: 9993 18:37:14 -12.204230 0.011067 BFGS: 9994 18:37:14 -12.204230 0.011067 BFGS: 9995 18:37:15 -12.204230 0.011067 BFGS: 9996 18:37:15 -12.204230 0.011067 BFGS: 9997 18:37:15 -12.204230 0.011067 BFGS: 9998 18:37:15 -12.204230 0.011067 BFGS: 9999 18:37:15 -12.204230 0.011067 BFGS: 10000 18:37:15 -12.204230 0.011067 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.0092398585132574e-08 eV/Angstrom Maximum stress component: 0.0008726884775484008 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N'] basis = [[2.50000000e-01 0.00000000e+00 6.24875519e-01] [7.50000000e-01 7.67952716e-34 3.75124481e-01]] cellpar = Cell([[3.8082025453535775, -1.264478781689517e-32, 0.0], [-6.0262456849904765e-33, 3.0977227248416797, 0.0], [0.0, 0.0, 1.9826929328101148]]) forces = [[ 0.00000000e+00 0.00000000e+00 -3.00923986e-08] [ 0.00000000e+00 0.00000000e+00 3.00923986e-08]] stress = [-1.87936223e-09 8.72688478e-04 -1.55240382e-08 0.00000000e+00 0.00000000e+00 -1.12333671e-36] energy per atom = -6.102114912844056 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0