Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: F Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 sc [3.293369919061661] Cell Size Min: 6 Cell Size Max: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Calculating Size 6 ... Step Time Energy fmax MDMin: 0 14:23:37 -139.235359 0.186210 MDMin: 1 14:23:43 -139.241406 0.183436 MDMin: 2 14:23:49 -139.258038 0.175845 MDMin: 3 14:23:54 -139.266508 0.164822 MDMin: 4 14:24:00 -139.267433 0.152891 MDMin: 5 14:24:06 -139.268362 0.143892 MDMin: 6 14:24:11 -139.269210 0.138213 MDMin: 7 14:24:17 -139.269906 0.135243 MDMin: 8 14:24:23 -139.270405 0.132510 MDMin: 9 14:24:29 -139.270717 0.127433 MDMin: 10 14:24:36 -139.270890 0.117201 MDMin: 11 14:24:41 -139.270991 0.098848 MDMin: 12 14:24:47 -139.271097 0.075784 MDMin: 13 14:24:53 -139.271147 0.079346 MDMin: 14 14:24:57 -139.271208 0.081865 MDMin: 15 14:25:02 -139.271245 0.083193 MDMin: 16 14:25:08 -139.271269 0.081724 MDMin: 17 14:25:13 -139.271285 0.083270 MDMin: 18 14:25:19 -139.271303 0.085419 MDMin: 19 14:25:24 -139.271323 0.088383 MDMin: 20 14:25:30 -139.271345 0.092369 MDMin: 21 14:25:36 -139.271367 0.097134 MDMin: 22 14:25:41 -139.271388 0.101488 MDMin: 23 14:25:46 -139.271407 0.103522 MDMin: 24 14:25:51 -139.271423 0.101796 MDMin: 25 14:25:57 -139.271438 0.095675 MDMin: 26 14:26:02 -139.271451 0.088274 MDMin: 27 14:26:07 -139.271465 0.087771 MDMin: 28 14:26:12 -139.271478 0.086234 MDMin: 29 14:26:18 -139.271491 0.086929 MDMin: 30 14:26:23 -139.271503 0.088309 MDMin: 31 14:26:30 -139.271516 0.089712 MDMin: 32 14:26:35 -139.271527 0.090264 MDMin: 33 14:26:42 -139.271537 0.090580 MDMin: 34 14:26:47 -139.271546 0.093085 MDMin: 35 14:26:53 -139.271554 0.098268 MDMin: 36 14:26:58 -139.271563 0.108659 MDMin: 37 14:27:04 -139.271571 0.116964 MDMin: 38 14:27:09 -139.271580 0.121688 MDMin: 39 14:27:16 -139.271589 0.121656 MDMin: 40 14:27:21 -139.271597 0.116573 MDMin: 41 14:27:27 -139.271605 0.108129 MDMin: 42 14:27:33 -139.271611 0.099086 MDMin: 43 14:27:38 -139.271617 0.090192 MDMin: 44 14:27:43 -139.271622 0.080788 MDMin: 45 14:27:47 -139.271628 0.073854 MDMin: 46 14:27:52 -139.271634 0.070582 MDMin: 47 14:27:57 -139.271641 0.067638 MDMin: 48 14:28:02 -139.271647 0.068257 MDMin: 49 14:28:07 -139.271653 0.069339 MDMin: 50 14:28:11 -139.271659 0.070886 MDMin: 51 14:28:15 -139.271664 0.075782 MDMin: 52 14:28:20 -139.271668 0.080058 MDMin: 53 14:28:25 -139.271673 0.083607 MDMin: 54 14:28:29 -139.271678 0.086702 MDMin: 55 14:28:34 -139.271683 0.091562 MDMin: 56 14:28:38 -139.271688 0.093989 MDMin: 57 14:28:41 -139.271694 0.095072 MDMin: 58 14:28:45 -139.271699 0.095444 MDMin: 59 14:28:49 -139.271704 0.104042 MDMin: 60 14:28:54 -139.271708 0.110743 MDMin: 61 14:28:58 -139.271712 0.116307 MDMin: 62 14:29:01 -139.271716 0.121390 MDMin: 63 14:29:06 -139.271721 0.126207 MDMin: 64 14:29:10 -139.271725 0.130552 MDMin: 65 14:29:15 -139.271730 0.133721 MDMin: 66 14:29:20 -139.271735 0.134463 MDMin: 67 14:29:24 -139.271739 0.131499 MDMin: 68 14:29:28 -139.271744 0.124810 MDMin: 69 14:29:32 -139.271748 0.115739 MDMin: 70 14:29:37 -139.271752 0.105095 MDMin: 71 14:29:41 -139.271756 0.093014 MDMin: 72 14:29:45 -139.271760 0.089593 MDMin: 73 14:29:49 -139.271764 0.086803 MDMin: 74 14:29:54 -139.271769 0.082587 MDMin: 75 14:29:58 -139.271774 0.077447 MDMin: 76 14:30:02 -139.271778 0.072237 MDMin: 77 14:30:08 -139.271782 0.067444 MDMin: 78 14:30:13 -139.271786 0.062808 MDMin: 79 14:30:17 -139.271790 0.058292 MDMin: 80 14:30:22 -139.271794 0.060843 MDMin: 81 14:30:27 -139.271799 0.063459 MDMin: 82 14:30:31 -139.271804 0.065800 MDMin: 83 14:30:35 -139.271809 0.067578 MDMin: 84 14:30:39 -139.271814 0.068374 MDMin: 85 14:30:43 -139.271819 0.068023 MDMin: 86 14:30:46 -139.271823 0.066710 MDMin: 87 14:30:50 -139.271828 0.064033 MDMin: 88 14:30:54 -139.271832 0.061305 MDMin: 89 14:30:57 -139.271836 0.057650 MDMin: 90 14:31:01 -139.271841 0.053134 MDMin: 91 14:31:04 -139.271846 0.047449 MDMin: 92 14:31:08 -139.271851 0.041553 MDMin: 93 14:31:12 -139.271856 0.035274 MDMin: 94 14:31:16 -139.271861 0.030403 MDMin: 95 14:31:19 -139.271865 0.029538 MDMin: 96 14:31:23 -139.271869 0.029294 MDMin: 97 14:31:27 -139.271873 0.029073 MDMin: 98 14:31:29 -139.271878 0.028861 MDMin: 99 14:31:31 -139.271883 0.028678 MDMin: 100 14:31:32 -139.271888 0.028544 MDMin: 101 14:31:34 -139.271893 0.028473 MDMin: 102 14:31:37 -139.271898 0.028476 MDMin: 103 14:31:40 -139.271903 0.028575 MDMin: 104 14:31:44 -139.271908 0.028802 MDMin: 105 14:31:48 -139.271914 0.029201 MDMin: 106 14:31:52 -139.271919 0.029831 MDMin: 107 14:31:56 -139.271926 0.034051 MDMin: 108 14:32:00 -139.271932 0.040679 MDMin: 109 14:32:03 -139.271939 0.045323 MDMin: 110 14:32:07 -139.271945 0.047767 MDMin: 111 14:32:10 -139.271951 0.048405 MDMin: 112 14:32:14 -139.271955 0.048125 MDMin: 113 14:32:17 -139.271959 0.047301 MDMin: 114 14:32:20 -139.271964 0.045871 MDMin: 115 14:32:22 -139.271969 0.047038 MDMin: 116 14:32:25 -139.271974 0.050882 MDMin: 117 14:32:29 -139.271980 0.055578 MDMin: 118 14:32:33 -139.271987 0.061145 MDMin: 119 14:32:35 -139.271994 0.067245 MDMin: 120 14:32:37 -139.272000 0.073102 MDMin: 121 14:32:38 -139.272005 0.077940 MDMin: 122 14:32:42 -139.272010 0.081825 MDMin: 123 14:32:45 -139.272014 0.084985 MDMin: 124 14:32:48 -139.272017 0.086981 MDMin: 125 14:32:51 -139.272018 0.087744 MDMin: 126 14:32:55 -139.272020 0.088699 MDMin: 127 14:33:00 -139.272022 0.089621 MDMin: 128 14:33:03 -139.272025 0.090287 MDMin: 129 14:33:08 -139.272029 0.090304 MDMin: 130 14:33:13 -139.272032 0.089695 MDMin: 131 14:33:16 -139.272034 0.088812 MDMin: 132 14:33:18 -139.272037 0.086928 MDMin: 133 14:33:19 -139.272040 0.084872 MDMin: 134 14:33:20 -139.272043 0.081886 MDMin: 135 14:33:22 -139.272047 0.077672 MDMin: 136 14:33:23 -139.272051 0.073276 MDMin: 137 14:33:25 -139.272052 0.071244 MDMin: 138 14:33:29 -139.272054 0.068809 MDMin: 139 14:33:32 -139.272057 0.065460 MDMin: 140 14:33:36 -139.272060 0.061435 MDMin: 141 14:33:39 -139.272062 0.059115 MDMin: 142 14:33:43 -139.272063 0.056794 MDMin: 143 14:33:44 -139.272066 0.053602 MDMin: 144 14:33:46 -139.272069 0.055955 MDMin: 145 14:33:48 -139.272071 0.047397 MDMin: 146 14:33:49 -139.272073 0.045811 MDMin: 147 14:33:51 -139.272074 0.046803 MDMin: 148 14:33:52 -139.272077 0.047991 MDMin: 149 14:33:54 -139.272079 0.049171 MDMin: 150 14:33:58 -139.272080 0.049987 MDMin: 151 14:34:02 -139.272082 0.050838 MDMin: 152 14:34:03 -139.272084 0.051962 MDMin: 153 14:34:04 -139.272086 0.053058 MDMin: 154 14:34:07 -139.272087 0.053854 MDMin: 155 14:34:11 -139.272089 0.054760 MDMin: 156 14:34:15 -139.272091 0.056010 MDMin: 157 14:34:18 -139.272093 0.057247 MDMin: 158 14:34:22 -139.272095 0.058124 MDMin: 159 14:34:26 -139.272096 0.059783 MDMin: 160 14:34:30 -139.272099 0.062243 MDMin: 161 14:34:35 -139.272102 0.065476 MDMin: 162 14:34:39 -139.272105 0.068410 MDMin: 163 14:34:42 -139.272107 0.070867 MDMin: 164 14:34:44 -139.272109 0.073459 MDMin: 165 14:34:46 -139.272112 0.076994 MDMin: 166 14:34:50 -139.272115 0.081517 MDMin: 167 14:34:54 -139.272118 0.085193 MDMin: 168 14:34:58 -139.272120 0.087895 MDMin: 169 14:35:02 -139.272122 0.090850 MDMin: 170 14:35:06 -139.272125 0.094738 MDMin: 171 14:35:10 -139.272128 0.099293 MDMin: 172 14:35:13 -139.272130 0.102649 MDMin: 173 14:35:16 -139.272132 0.105950 MDMin: 174 14:35:21 -139.272135 0.110028 MDMin: 175 14:35:25 -139.272138 0.114160 MDMin: 176 14:35:29 -139.272140 0.117199 MDMin: 177 14:35:33 -139.272142 0.120242 MDMin: 178 14:35:37 -139.272145 0.123853 MDMin: 179 14:35:40 -139.272148 0.127392 MDMin: 180 14:35:43 -139.272151 0.129896 MDMin: 181 14:35:48 -139.272153 0.132140 MDMin: 182 14:35:52 -139.272156 0.134370 MDMin: 183 14:35:54 -139.272159 0.136031 MDMin: 184 14:35:55 -139.272161 0.136825 MDMin: 185 14:35:56 -139.272164 0.137063 MDMin: 186 14:35:58 -139.272167 0.136605 MDMin: 187 14:35:59 -139.272169 0.135263 MDMin: 188 14:36:02 -139.272172 0.133354 MDMin: 189 14:36:05 -139.272175 0.130878 MDMin: 190 14:36:10 -139.272177 0.127522 MDMin: 191 14:36:13 -139.272180 0.123271 MDMin: 192 14:36:15 -139.272183 0.118593 MDMin: 193 14:36:18 -139.272185 0.113673 MDMin: 194 14:36:21 -139.272188 0.115145 MDMin: 195 14:36:25 -139.272191 0.121255 MDMin: 196 14:36:26 -139.272194 0.127350 MDMin: 197 14:36:29 -139.272197 0.139611 MDMin: 198 14:36:33 -139.272199 0.145238 MDMin: 199 14:36:37 -139.272202 0.150755 MDMin: 200 14:36:41 -139.272205 0.155977 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate.