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 17:15:42 25.852259 71.124764 BFGS: 1 17:15:42 22.406632 66.606532 BFGS: 2 17:15:42 19.043230 64.800050 BFGS: 3 17:15:42 15.669521 63.840313 BFGS: 4 17:15:42 12.353840 68.523793 BFGS: 5 17:15:42 8.878753 63.441553 BFGS: 6 17:15:42 5.728741 61.916154 BFGS: 7 17:15:42 2.707458 58.993824 BFGS: 8 17:15:42 -0.004508 52.326073 BFGS: 9 17:15:42 -2.473651 46.913351 BFGS: 10 17:15:42 -4.642249 40.232071 BFGS: 11 17:15:42 -6.460874 32.660045 BFGS: 12 17:15:42 -7.905058 24.989020 BFGS: 13 17:15:42 -8.982377 17.712741 BFGS: 14 17:15:42 -9.699725 10.549320 BFGS: 15 17:15:42 -10.104120 4.850663 BFGS: 16 17:15:43 -10.236898 0.418226 BFGS: 17 17:15:43 -10.240812 0.269737 BFGS: 18 17:15:43 -10.242540 0.361304 BFGS: 19 17:15:43 -10.245807 0.494895 BFGS: 20 17:15:43 -10.247584 0.341908 BFGS: 21 17:15:43 -10.248324 0.116747 BFGS: 22 17:15:43 -10.248716 0.116165 BFGS: 23 17:15:43 -10.249637 0.218320 BFGS: 24 17:15:43 -10.251820 0.540534 BFGS: 25 17:15:43 -10.254634 0.805897 BFGS: 26 17:15:43 -10.274251 1.101122 BFGS: 27 17:15:43 -10.306474 1.735627 BFGS: 28 17:15:43 -10.353843 2.811434 BFGS: 29 17:15:43 -10.371986 4.241949 BFGS: 30 17:15:43 -10.386981 3.707545 BFGS: 31 17:15:43 -10.416866 2.824426 BFGS: 32 17:15:43 -10.440818 2.002244 BFGS: 33 17:15:43 -10.459555 1.396463 BFGS: 34 17:15:43 -10.528645 2.107100 BFGS: 35 17:15:43 -10.729424 3.603263 BFGS: 36 17:15:43 -11.016841 5.151677 BFGS: 37 17:15:43 -11.280071 3.381374 BFGS: 38 17:15:43 -11.505514 3.185863 BFGS: 39 17:15:43 -11.703954 3.640790 BFGS: 40 17:15:43 -12.007317 3.841282 BFGS: 41 17:15:43 -12.016587 7.057914 BFGS: 42 17:15:43 -12.132439 1.530336 BFGS: 43 17:15:43 -12.160342 1.695732 BFGS: 44 17:15:43 -12.192963 1.012401 BFGS: 45 17:15:43 -12.194705 0.598219 BFGS: 46 17:15:43 -12.197942 0.556957 BFGS: 47 17:15:43 -12.201112 0.462188 BFGS: 48 17:15:43 -12.201632 0.564778 BFGS: 49 17:15:43 -12.201554 0.388672 BFGS: 50 17:15:43 -12.201723 0.384280 BFGS: 51 17:15:44 -12.201943 0.364626 BFGS: 52 17:15:44 -12.198569 0.541311 BFGS: 53 17:15:44 -12.201093 0.551472 BFGS: 54 17:15:44 -12.170226 1.044563 BFGS: 55 17:15:44 -12.199332 0.499508 BFGS: 56 17:15:44 -12.198493 0.545085 BFGS: 57 17:15:44 -12.202102 0.356472 BFGS: 58 17:15:44 -12.201400 0.551505 BFGS: 59 17:15:44 -12.202219 0.551278 BFGS: 60 17:15:44 -12.169662 0.953740 BFGS: 61 17:15:44 -12.198825 0.499412 BFGS: 62 17:15:44 -12.198773 0.546603 BFGS: 63 17:15:44 -12.202080 0.354503 BFGS: 64 17:15:44 -12.201982 0.552511 BFGS: 65 17:15:44 -12.202370 0.327341 BFGS: 66 17:15:44 -12.202502 0.314948 BFGS: 67 17:15:44 -12.199105 0.540769 BFGS: 68 17:15:44 -12.201674 0.548763 BFGS: 69 17:15:44 -12.173748 1.009809 BFGS: 70 17:15:44 -12.199941 0.457186 BFGS: 71 17:15:44 -12.199275 0.543253 BFGS: 72 17:15:44 -12.202456 0.321617 BFGS: 73 17:15:44 -12.202037 0.549224 BFGS: 74 17:15:44 -12.202689 0.297775 BFGS: 75 17:15:44 -12.202598 0.549288 BFGS: 76 17:15:44 -12.202746 0.289760 BFGS: 77 17:15:44 -12.202745 0.543227 BFGS: 78 17:15:45 -12.202758 0.284956 BFGS: 79 17:15:45 -12.202761 0.541537 BFGS: 80 17:15:45 -12.202761 0.281808 BFGS: 81 17:15:45 -12.202762 0.280558 BFGS: 82 17:15:45 -12.202761 0.539679 BFGS: 83 17:15:45 -12.202763 0.277845 BFGS: 84 17:15:45 -12.202763 0.540205 BFGS: 85 17:15:45 -12.202764 0.277677 BFGS: 86 17:15:45 -12.202764 0.277750 BFGS: 87 17:15:45 -12.202792 0.552958 BFGS: 88 17:15:45 -12.202826 0.549839 BFGS: 89 17:15:45 -12.202884 0.544269 BFGS: 90 17:15:45 -12.202928 0.542574 BFGS: 91 17:15:45 -12.203017 0.540014 BFGS: 92 17:15:45 -12.203062 0.538426 BFGS: 93 17:15:45 -12.203074 0.539325 BFGS: 94 17:15:45 -12.203076 0.540410 BFGS: 95 17:15:45 -12.203077 0.541386 BFGS: 96 17:15:45 -12.203081 0.543142 BFGS: 97 17:15:45 -12.203092 0.545913 BFGS: 98 17:15:45 -12.203119 0.550262 BFGS: 99 17:15:45 -12.203190 0.555150 BFGS: 100 17:15:45 -12.203284 0.276932 BFGS: 101 17:15:45 -12.203464 0.556423 BFGS: 102 17:15:45 -12.203701 0.551177 BFGS: 103 17:15:46 -12.204204 0.033784 BFGS: 104 17:15:46 -12.204221 0.018433 BFGS: 105 17:15:46 -12.204222 0.017479 BFGS: 106 17:15:46 -12.204223 0.016895 BFGS: 107 17:15:46 -12.204225 0.013434 BFGS: 108 17:15:46 -12.204154 0.526941 BFGS: 109 17:15:46 -12.204226 0.013610 BFGS: 110 17:15:46 -12.204227 0.013674 BFGS: 111 17:15:46 -12.204227 0.013645 BFGS: 112 17:15:46 -12.204228 0.013437 BFGS: 113 17:15:46 -12.204219 0.522419 BFGS: 114 17:15:46 -12.204228 0.013303 BFGS: 115 17:15:46 -12.204228 0.013204 BFGS: 116 17:15:46 -12.204228 0.012408 BFGS: 117 17:15:46 -12.204228 0.011936 BFGS: 118 17:15:46 -12.204184 0.525425 BFGS: 119 17:15:46 -12.204229 0.011992 BFGS: 120 17:15:46 -12.204229 0.012013 BFGS: 121 17:15:46 -12.204229 0.012010 BFGS: 122 17:15:46 -12.204229 0.011909 BFGS: 123 17:15:46 -12.204200 0.523437 BFGS: 124 17:15:46 -12.204229 0.011825 BFGS: 125 17:15:46 -12.204229 0.011763 BFGS: 126 17:15:46 -12.204229 0.011360 BFGS: 127 17:15:46 -12.204229 0.011158 BFGS: 128 17:15:46 -12.204195 0.524711 BFGS: 129 17:15:46 -12.204230 0.011194 BFGS: 130 17:15:46 -12.204230 0.011211 BFGS: 131 17:15:46 -12.204230 0.011246 BFGS: 132 17:15:46 -12.204230 0.011205 BFGS: 133 17:15:46 -12.204201 0.523541 BFGS: 134 17:15:46 -12.204230 0.011154 BFGS: 135 17:15:46 -12.204230 0.522673 BFGS: 136 17:15:46 -12.204230 0.011095 BFGS: 137 17:15:46 -12.204230 0.011081 BFGS: 138 17:15:46 -12.204230 0.011075 BFGS: 139 17:15:46 -12.204230 0.011066 BFGS: 140 17:15:46 -12.204230 0.011050 BFGS: 141 17:15:46 -12.204230 0.522815 BFGS: 142 17:15:46 -12.204230 0.011056 BFGS: 143 17:15:46 -12.204230 0.011061 BFGS: 144 17:15:46 -12.204230 0.011077 BFGS: 145 17:15:46 -12.204230 0.011079 BFGS: 146 17:15:46 -12.204230 0.522712 BFGS: 147 17:15:46 -12.204230 0.011076 BFGS: 148 17:15:46 -12.204230 0.011074 BFGS: 149 17:15:46 -12.204230 0.011058 BFGS: 150 17:15:46 -12.204230 0.011052 BFGS: 151 17:15:46 -12.204230 0.522806 BFGS: 152 17:15:46 -12.204230 0.011057 BFGS: 153 17:15:46 -12.204230 0.011060 BFGS: 154 17:15:46 -12.204230 0.011073 BFGS: 155 17:15:47 -12.204230 0.522734 BFGS: 156 17:15:47 -12.204230 0.011070 BFGS: 157 17:15:47 -12.204230 0.011068 BFGS: 158 17:15:47 -12.204230 0.011066 BFGS: 159 17:15:47 -12.204230 0.522748 BFGS: 160 17:15:47 -12.204230 0.011066 BFGS: 161 17:15:47 -12.204230 0.011066 BFGS: 162 17:15:47 -12.204230 0.011067 BFGS: 163 17:15:47 -12.204230 0.011067 BFGS: 164 17:15:47 -12.204230 0.011067 BFGS: 165 17:15:47 -12.204230 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9832 17:17:31 -12.204230 0.011067 BFGS: 9833 17:17:31 -12.204230 0.011067 BFGS: 9834 17:17:31 -12.204230 0.011067 BFGS: 9835 17:17:31 -12.204230 0.011067 BFGS: 9836 17:17:31 -12.204230 0.011067 BFGS: 9837 17:17:31 -12.204230 0.011067 BFGS: 9838 17:17:31 -12.204230 0.011067 BFGS: 9839 17:17:31 -12.204230 0.011067 BFGS: 9840 17:17:31 -12.204230 0.522746 BFGS: 9841 17:17:31 -12.204230 0.011067 BFGS: 9842 17:17:31 -12.204230 0.011067 BFGS: 9843 17:17:31 -12.204230 0.011067 BFGS: 9844 17:17:31 -12.204230 0.011067 BFGS: 9845 17:17:31 -12.204230 0.011067 BFGS: 9846 17:17:31 -12.204230 0.011067 BFGS: 9847 17:17:31 -12.204230 0.011067 BFGS: 9848 17:17:31 -12.204230 0.011067 BFGS: 9849 17:17:31 -12.204230 0.011067 BFGS: 9850 17:17:31 -12.204230 0.011067 BFGS: 9851 17:17:31 -12.204230 0.011067 BFGS: 9852 17:17:31 -12.204230 0.011067 BFGS: 9853 17:17:31 -12.204230 0.011067 BFGS: 9854 17:17:31 -12.204230 0.011067 BFGS: 9855 17:17:32 -12.204230 0.011067 BFGS: 9856 17:17:32 -12.204230 0.011067 BFGS: 9857 17:17:32 -12.204230 0.011067 BFGS: 9858 17:17:32 -12.204230 0.011067 BFGS: 9859 17:17:32 -12.204230 0.011067 BFGS: 9860 17:17:32 -12.204230 0.011067 BFGS: 9861 17:17:32 -12.204230 0.011067 BFGS: 9862 17:17:32 -12.204230 0.011067 BFGS: 9863 17:17:32 -12.204230 0.011067 BFGS: 9864 17:17:32 -12.204230 0.011067 BFGS: 9865 17:17:32 -12.204230 0.011067 BFGS: 9866 17:17:32 -12.204230 0.011067 BFGS: 9867 17:17:32 -12.204230 0.011067 BFGS: 9868 17:17:32 -12.204230 0.011067 BFGS: 9869 17:17:32 -12.204230 0.011067 BFGS: 9870 17:17:32 -12.204230 0.011067 BFGS: 9871 17:17:32 -12.204230 0.011067 BFGS: 9872 17:17:32 -12.204230 0.011067 BFGS: 9873 17:17:32 -12.204230 0.011067 BFGS: 9874 17:17:32 -12.204230 0.011067 BFGS: 9875 17:17:32 -12.204230 0.011067 BFGS: 9876 17:17:32 -12.204230 0.011067 BFGS: 9877 17:17:32 -12.204230 0.011067 BFGS: 9878 17:17:32 -12.204230 0.011067 BFGS: 9879 17:17:32 -12.204230 0.011067 BFGS: 9880 17:17:32 -12.204230 0.011067 BFGS: 9881 17:17:32 -12.204230 0.011067 BFGS: 9882 17:17:32 -12.204230 0.011067 BFGS: 9883 17:17:32 -12.204230 0.011067 BFGS: 9884 17:17:32 -12.204230 0.011067 BFGS: 9885 17:17:32 -12.204230 0.011067 BFGS: 9886 17:17:32 -12.204230 0.011067 BFGS: 9887 17:17:32 -12.204230 0.011067 BFGS: 9888 17:17:32 -12.204230 0.522746 BFGS: 9889 17:17:32 -12.204230 0.011067 BFGS: 9890 17:17:32 -12.204230 0.011067 BFGS: 9891 17:17:32 -12.204230 0.011067 BFGS: 9892 17:17:32 -12.204230 0.011067 BFGS: 9893 17:17:32 -12.204230 0.011067 BFGS: 9894 17:17:32 -12.204230 0.011067 BFGS: 9895 17:17:32 -12.204230 0.011067 BFGS: 9896 17:17:32 -12.204230 0.011067 BFGS: 9897 17:17:32 -12.204230 0.011067 BFGS: 9898 17:17:32 -12.204230 0.011067 BFGS: 9899 17:17:32 -12.204230 0.011067 BFGS: 9900 17:17:32 -12.204230 0.011067 BFGS: 9901 17:17:32 -12.204230 0.011067 BFGS: 9902 17:17:32 -12.204230 0.011067 BFGS: 9903 17:17:32 -12.204230 0.011067 BFGS: 9904 17:17:32 -12.204230 0.011067 BFGS: 9905 17:17:32 -12.204230 0.011067 BFGS: 9906 17:17:32 -12.204230 0.011067 BFGS: 9907 17:17:32 -12.204230 0.011067 BFGS: 9908 17:17:32 -12.204230 0.011067 BFGS: 9909 17:17:32 -12.204230 0.011067 BFGS: 9910 17:17:32 -12.204230 0.011067 BFGS: 9911 17:17:32 -12.204230 0.011067 BFGS: 9912 17:17:32 -12.204230 0.011067 BFGS: 9913 17:17:32 -12.204230 0.011067 BFGS: 9914 17:17:32 -12.204230 0.011067 BFGS: 9915 17:17:32 -12.204230 0.011067 BFGS: 9916 17:17:32 -12.204230 0.011067 BFGS: 9917 17:17:32 -12.204230 0.011067 BFGS: 9918 17:17:32 -12.204230 0.011067 BFGS: 9919 17:17:32 -12.204230 0.011067 BFGS: 9920 17:17:32 -12.204230 0.011067 BFGS: 9921 17:17:32 -12.204230 0.011067 BFGS: 9922 17:17:32 -12.204230 0.011067 BFGS: 9923 17:17:32 -12.204230 0.011067 BFGS: 9924 17:17:32 -12.204230 0.011067 BFGS: 9925 17:17:32 -12.204230 0.011067 BFGS: 9926 17:17:32 -12.204230 0.011067 BFGS: 9927 17:17:32 -12.204230 0.011067 BFGS: 9928 17:17:32 -12.204230 0.011067 BFGS: 9929 17:17:32 -12.204230 0.011067 BFGS: 9930 17:17:32 -12.204230 0.011067 BFGS: 9931 17:17:32 -12.204230 0.011067 BFGS: 9932 17:17:32 -12.204230 0.011067 BFGS: 9933 17:17:32 -12.204230 0.011067 BFGS: 9934 17:17:32 -12.204230 0.011067 BFGS: 9935 17:17:32 -12.204230 0.011067 BFGS: 9936 17:17:32 -12.204230 0.522746 BFGS: 9937 17:17:32 -12.204230 0.011067 BFGS: 9938 17:17:32 -12.204230 0.011067 BFGS: 9939 17:17:32 -12.204230 0.011067 BFGS: 9940 17:17:32 -12.204230 0.011067 BFGS: 9941 17:17:32 -12.204230 0.011067 BFGS: 9942 17:17:32 -12.204230 0.011067 BFGS: 9943 17:17:32 -12.204230 0.011067 BFGS: 9944 17:17:32 -12.204230 0.011067 BFGS: 9945 17:17:32 -12.204230 0.011067 BFGS: 9946 17:17:32 -12.204230 0.011067 BFGS: 9947 17:17:32 -12.204230 0.011067 BFGS: 9948 17:17:32 -12.204230 0.011067 BFGS: 9949 17:17:32 -12.204230 0.011067 BFGS: 9950 17:17:32 -12.204230 0.011067 BFGS: 9951 17:17:32 -12.204230 0.011067 BFGS: 9952 17:17:32 -12.204230 0.011067 BFGS: 9953 17:17:32 -12.204230 0.011067 BFGS: 9954 17:17:32 -12.204230 0.011067 BFGS: 9955 17:17:32 -12.204230 0.011067 BFGS: 9956 17:17:33 -12.204230 0.011067 BFGS: 9957 17:17:33 -12.204230 0.011067 BFGS: 9958 17:17:33 -12.204230 0.011067 BFGS: 9959 17:17:33 -12.204230 0.011067 BFGS: 9960 17:17:33 -12.204230 0.011067 BFGS: 9961 17:17:33 -12.204230 0.011067 BFGS: 9962 17:17:33 -12.204230 0.011067 BFGS: 9963 17:17:33 -12.204230 0.011067 BFGS: 9964 17:17:33 -12.204230 0.011067 BFGS: 9965 17:17:33 -12.204230 0.011067 BFGS: 9966 17:17:33 -12.204230 0.011067 BFGS: 9967 17:17:33 -12.204230 0.011067 BFGS: 9968 17:17:33 -12.204230 0.011067 BFGS: 9969 17:17:33 -12.204230 0.011067 BFGS: 9970 17:17:33 -12.204230 0.011067 BFGS: 9971 17:17:33 -12.204230 0.011067 BFGS: 9972 17:17:33 -12.204230 0.011067 BFGS: 9973 17:17:33 -12.204230 0.011067 BFGS: 9974 17:17:33 -12.204230 0.011067 BFGS: 9975 17:17:33 -12.204230 0.011067 BFGS: 9976 17:17:33 -12.204230 0.011067 BFGS: 9977 17:17:33 -12.204230 0.011067 BFGS: 9978 17:17:33 -12.204230 0.011067 BFGS: 9979 17:17:33 -12.204230 0.011067 BFGS: 9980 17:17:33 -12.204230 0.011067 BFGS: 9981 17:17:33 -12.204230 0.011067 BFGS: 9982 17:17:33 -12.204230 0.011067 BFGS: 9983 17:17:33 -12.204230 0.011067 BFGS: 9984 17:17:33 -12.204230 0.522746 BFGS: 9985 17:17:33 -12.204230 0.011067 BFGS: 9986 17:17:33 -12.204230 0.011067 BFGS: 9987 17:17:33 -12.204230 0.011067 BFGS: 9988 17:17:33 -12.204230 0.011067 BFGS: 9989 17:17:33 -12.204230 0.011067 BFGS: 9990 17:17:33 -12.204230 0.011067 BFGS: 9991 17:17:33 -12.204230 0.011067 BFGS: 9992 17:17:33 -12.204230 0.011067 BFGS: 9993 17:17:33 -12.204230 0.011067 BFGS: 9994 17:17:33 -12.204230 0.011067 BFGS: 9995 17:17:33 -12.204230 0.011067 BFGS: 9996 17:17:33 -12.204230 0.011067 BFGS: 9997 17:17:33 -12.204230 0.011067 BFGS: 9998 17:17:33 -12.204230 0.011067 BFGS: 9999 17:17:33 -12.204230 0.011067 BFGS: 10000 17:17:33 -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 3.80325320e-34 6.24875519e-01] [7.50000000e-01 0.00000000e+00 3.75124481e-01]] cellpar = Cell([[3.8082025453535775, -1.8845655123198435e-32, 0.0], [5.541038323877594e-33, 3.0977227248416797, 0.0], [0.0, 0.0, 1.9826929328101148]]) forces = [[ 0.00000000e+00 0.00000000e+00 -3.00923986e-08] [ 2.66791291e-67 1.49149924e-34 3.00923986e-08]] stress = [-1.87936223e-09 8.72688478e-04 -1.55240382e-08 0.00000000e+00 0.00000000e+00 1.03289048e-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